91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.217657945614
  N      -2.803650      1.032255      5.633869
  Mo     -3.949111      2.563545      4.625113
  N      -5.346031      2.759240      6.322002
  C      -5.044464      3.653011      7.415921
  C      -4.076353      2.974597      8.409719
  N      -2.790551      2.710763      7.811609
  C      -2.200798      1.404197      7.963465
  C      -1.751389      0.835314      6.594758
  C      -1.873026      3.823762      7.772907
  C      -1.455783      4.170681      6.321193
  N      -2.585069      4.036195      5.440093
  H      -0.851838      1.353595      6.249288
  H      -1.519669     -0.232036      6.703628
  H      -1.330656      1.426049      8.634807
  H      -2.944413      0.723713      8.383275
  H      -1.061665      5.194560      6.292426
  H      -0.674070      3.486596      5.977629
  H      -2.360841      4.700687      8.205876
  H      -0.965971      3.611947      8.353353
  H      -5.959566      3.930595      7.961153
  H      -4.587780      4.566001      7.021194
  H      -4.532478      2.032278      8.721170
  H      -3.987097      3.620337      9.296127
  C      -4.259795     -4.151200      7.696958
  C      -5.671384     -3.743874      7.263021
  C      -5.692153     -3.389314      5.804099
  C      -5.847570     -4.377685      4.837068
  C      -5.827595     -4.063876      3.489247
  C      -5.625715     -2.757716      3.084222
  C      -5.442089     -1.758381      4.036072
  C      -5.217885     -0.364292      3.586284
  O      -5.735176      0.063603      2.538182
  N      -4.405782      0.435148      4.310653
  C      -3.450300      0.029241      5.132928
  C      -5.499873     -2.079160      5.390635
  C      -0.606876      8.337296      0.419430
  C      -0.739390      8.372124      1.944799
  C      -2.180652      8.254808      2.347616
  C      -2.994298      9.381681      2.412973
  C      -4.338408      9.271171      2.723428
  C      -4.893817      8.030043      2.980522
  C      -4.088958      6.895919      2.945634
  C      -4.701145      5.558334      3.188417
  O      -5.671696      5.188206      2.508047
  N      -4.169782      4.749570      4.130046
  C      -3.116956      5.072993      4.888494
  C      -2.740348      7.013143      2.619395
  C     -10.747872     -3.408088      6.902167
  C      -9.289977     -3.472061      6.437297
  C      -9.054153     -2.503157      5.314869
  C      -9.408484     -2.837801      4.012133
  C      -9.275047     -1.924594      2.981521
  C      -8.786241     -0.656983      3.238727
  C      -8.398647     -0.315425      4.528463
  C      -7.878416      1.049884      4.792380
  O      -8.318345      2.044662      4.164994
  N      -6.885596      1.136817      5.662075
  C      -6.510740      2.197480      6.353033
  C      -8.536001     -1.239317      5.556983
  H      -3.919247     -5.006135      7.118923
  H      -3.562194     -3.331254      7.541567
  H      -4.255248     -4.417197      8.750546
  H      -6.353042     -4.573929      7.447974
  H      -5.997561     -2.885679      7.852701
  H      -5.997906     -5.400917      5.145772
  H      -5.966436     -4.836945      2.749645
  H      -5.599177     -2.488213      2.038641
  H      -3.165197     -1.019892      5.284000
  H      -5.434937     -1.282421      6.119924
  H       0.437712      8.423516      0.132659
  H      -1.000156      7.402031      0.026166
  H      -1.162132      9.157074     -0.029096
  H      -0.167691      7.547037      2.372857
  H      -0.330071      9.311503      2.318427
  H      -2.570096     10.352973      2.209090
  H      -4.960839     10.151653      2.761983
  H      -5.942930      7.923069      3.214685
  H      -2.746049      6.097481      5.015090
  H      -2.132463      6.119550      2.550215
  H     -11.418315     -3.654163      6.082826
  H     -10.989184     -2.406060      7.250127
  H     -10.913848     -4.110204      7.715005
  H      -9.066132     -4.483714      6.097545
  H      -8.634543     -3.229073      7.273206
  H      -9.799248     -3.822730      3.805178
  H      -9.556646     -2.194448      1.974684
  H      -8.680259      0.076698      2.450752
  H      -7.238551      2.554118      7.110515
  H      -8.245171     -0.949027      6.557170
  N      -2.694421      2.452234      2.907480
  N      -1.857962      2.378027      1.762391
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.286199030114
  N      -2.780863      1.035980      5.654639
  Mo     -3.932038      2.561410      4.646486
  N      -5.324025      2.759123      6.336118
  C      -5.018318      3.655401      7.436325
  C      -4.052899      2.976949      8.434318
  N      -2.763481      2.709864      7.838762
  C      -2.171604      1.404343      7.988083
  C      -1.724750      0.842512      6.615086
  C      -1.842351      3.819489      7.795986
  C      -1.427790      4.158189      6.341884
  N      -2.560985      4.027992      5.461231
  H      -0.823984      1.363155      6.268545
  H      -1.491422     -0.227214      6.719264
  H      -1.297487      1.424846      8.660348
  H      -2.915227      0.720048      8.408965
  H      -1.030439      5.182705      6.307493
  H      -0.646307      3.470406      5.997574
  H      -2.327570      4.701879      8.228252
  H      -0.932389      3.606707      8.378349
  H      -5.935347      3.935253      7.979086
  H      -4.558564      4.569622      7.043513
  H      -4.510724      2.032789      8.747351
  H      -3.965467      3.625500      9.323019
  C      -4.224610     -4.152455      7.734860
  C      -5.640486     -3.739421      7.308922
  C      -5.679031     -3.393189      5.845068
  C      -5.853917     -4.386596      4.879848
  C      -5.852211     -4.073989      3.525159
  C      -5.649301     -2.764853      3.111905
  C      -5.445134     -1.761780      4.061226
  C      -5.220986     -0.364761      3.602818
  O      -5.746685      0.064536      2.565417
  N      -4.393193      0.436079      4.333379
  C      -3.432224      0.025913      5.153678
  C      -5.485096     -2.081811      5.421735
  C      -0.623102      8.333520      0.367244
  C      -0.750378      8.378483      1.896266
  C      -2.190517      8.257502      2.315097
  C      -3.012545      9.384434      2.380838
  C      -4.359076      9.268371      2.706034
  C      -4.908065      8.021870      2.977462
  C      -4.095115      6.887824      2.942699
  C      -4.702655      5.546274      3.199654
  O      -5.675026      5.169728      2.533140
  N      -4.155568      4.740429      4.153168
  C      -3.096307      5.070425      4.907797
  C      -2.744835      7.010906      2.602406
  C     -10.753315     -3.463557      6.838553
  C      -9.300379     -3.503295      6.345484
  C      -9.081222     -2.501239      5.243867
  C      -9.450371     -2.801915      3.931350
  C      -9.328419     -1.856182      2.920332
  C      -8.837792     -0.590310      3.207812
  C      -8.435169     -0.282172      4.506580
  C      -7.907654      1.079627      4.799377
  O      -8.356906      2.084673      4.197060
  N      -6.893782      1.145235      5.665921
  C      -6.506557      2.194800      6.366854
  C      -8.561007     -1.237881      5.514296
  H      -3.891160     -5.017760      7.158146
  H      -3.519571     -3.334171      7.565972
  H      -4.208692     -4.412353      8.795749
  H      -6.329348     -4.566141      7.508101
  H      -5.957595     -2.872295      7.897979
  H      -6.006782     -5.413956      5.195242
  H      -6.008077     -4.852172      2.786076
  H      -5.640747     -2.496537      2.061399
  H      -3.148346     -1.024120      5.305432
  H      -5.406034     -1.281373      6.151866
  H       0.424473      8.422801      0.071144
  H      -1.015330      7.390085     -0.020652
  H      -1.186423      9.151078     -0.087835
  H      -0.169995      7.556634      2.328814
  H      -0.340952      9.325511      2.262914
  H      -2.592795     10.361902      2.165305
  H      -4.988427     10.150848      2.744589
  H      -5.959273      7.911522      3.222476
  H      -2.724655      6.095964      5.031589
  H      -2.129369      6.116842      2.533129
  H     -11.440451     -3.691946      6.021003
  H     -10.997440     -2.469377      7.220840
  H     -10.904435     -4.192652      7.638204
  H      -9.074503     -4.508116      5.973327
  H      -8.629337     -3.280160      7.180711
  H      -9.842782     -3.787739      3.700647
  H      -9.620867     -2.101276      1.904488
  H      -8.739748      0.166704      2.436173
  H      -7.227456      2.558172      7.127918
  H      -8.256553     -0.974799      6.523594
  N      -2.706201      2.451180      2.948390
  N      -1.957835      2.387574      1.915319
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.330549567673
  N      -2.767603      1.040927      5.663135
  Mo     -3.922874      2.560966      4.655395
  N      -5.310930      2.759284      6.336200
  C      -5.006149      3.656648      7.441226
  C      -4.043520      2.979229      8.442982
  N      -2.750291      2.711065      7.851456
  C      -2.156441      1.406353      7.999239
  C      -1.709417      0.849720      6.623690
  C      -1.827059      3.818967      7.806601
  C      -1.412321      4.151869      6.351461
  N      -2.547459      4.023501      5.470739
  H      -0.807713      1.371815      6.277857
  H      -1.474926     -0.221753      6.723951
  H      -1.280673      1.425603      8.673295
  H      -2.900254      0.719236      8.419594
  H      -1.013309      5.177020      6.312550
  H      -0.630268      3.462397      6.007870
  H      -2.311412      4.704778      8.237438
  H      -0.915980      3.606543      8.391696
  H      -5.926063      3.936565      7.980511
  H      -4.545243      4.572373      7.050842
  H      -4.501136      2.033119      8.755990
  H      -3.959748      3.629271      9.333568
  C      -4.205615     -4.150397      7.750716
  C      -5.623747     -3.736369      7.327782
  C      -5.672968     -3.394468      5.861406
  C      -5.858104     -4.389827      4.895980
  C      -5.867095     -4.076062      3.537788
  C      -5.664423     -2.764517      3.121154
  C      -5.449130     -1.760304      4.070034
  C      -5.225291     -0.361263      3.605849
  O      -5.752612      0.070342      2.576984
  N      -4.385650      0.439202      4.343152
  C      -3.421875      0.024629      5.161905
  C      -5.479185     -2.081693      5.433430
  C      -0.620728      8.327400      0.349066
  C      -0.753616      8.377077      1.879166
  C      -2.194631      8.254567      2.301718
  C      -3.021561      9.381646      2.365626
  C      -4.370770      9.262413      2.694704
  C      -4.917368      8.012786      2.971669
  C      -4.099903      6.878515      2.938794
  C      -4.706477      5.534612      3.201089
  O      -5.676915      5.152720      2.543248
  N      -4.148125      4.731938      4.164252
  C      -3.085474      5.070081      4.915628
  C      -2.747693      7.005191      2.595263
  C     -10.746820     -3.494054      6.814759
  C      -9.298218     -3.516408      6.303418
  C      -9.092034     -2.499571      5.210181
  C      -9.470382     -2.785700      3.893859
  C      -9.358259     -1.823786      2.891589
  C      -8.869175     -0.556888      3.192072
  C      -8.456906     -0.262978      4.494233
  C      -7.927692      1.099190      4.799315
  O      -8.384920      2.105602      4.211123
  N      -6.898613      1.151727      5.663498
  C      -6.505611      2.193807      6.368476
  C      -8.572906     -1.234468      5.491921
  H      -3.873587     -5.021026      7.175539
  H      -3.497322     -3.332118      7.574783
  H      -4.182766     -4.406870      8.815537
  H      -6.315791     -4.561976      7.534676
  H      -5.937469     -2.864738      7.916287
  H      -6.011615     -5.419770      5.213798
  H      -6.032068     -4.856416      2.798645
  H      -5.666202     -2.496047      2.068110
  H      -3.139079     -1.025846      5.314335
  H      -5.392854     -1.280552      6.165239
  H       0.429885      8.418123      0.052772
  H      -1.010484      7.379986     -0.039160
  H      -1.185556      9.144023     -0.112732
  H      -0.170798      7.556693      2.316865
  H      -0.345446      9.327849      2.244730
  H      -2.603522     10.362406      2.145693
  H      -5.003517     10.146127      2.731724
  H      -5.970408      7.901059      3.219165
  H      -2.714476      6.096664      5.036921
  H      -2.127393      6.111367      2.527618
  H     -11.444655     -3.717691      6.000995
  H     -10.995405     -2.504382      7.213488
  H     -10.886570     -4.235619      7.609369
  H      -9.068540     -4.517618      5.916380
  H      -8.617665     -3.299512      7.135946
  H      -9.861670     -3.773185      3.653112
  H      -9.657527     -2.058672      1.872269
  H      -8.778419      0.211164      2.427824
  H      -7.218853      2.565408      7.132769
  H      -8.260186     -0.983922      6.504789
  N      -2.720375      2.451577      2.971581
  N      -2.067755      2.395367      2.054839
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.336505541937
  N      -2.720305      1.024906      5.721645
  Mo     -3.874281      2.528732      4.698783
  N      -5.282210      2.747340      6.340116
  C      -4.983504      3.645510      7.451999
  C      -4.043124      2.976713      8.479467
  N      -2.732496      2.706283      7.924001
  C      -2.139485      1.398991      8.069545
  C      -1.671398      0.851065      6.696666
  C      -1.810798      3.817805      7.860620
  C      -1.377084      4.121263      6.403083
  N      -2.502992      3.993179      5.508324
  H      -0.765362      1.377835      6.364811
  H      -1.429123     -0.220886      6.794466
  H      -1.271363      1.412131      8.758446
  H      -2.889477      0.707548      8.476742
  H      -0.970036      5.144265      6.345917
  H      -0.590862      3.423397      6.081913
  H      -2.301100      4.713882      8.268272
  H      -0.904645      3.622074      8.464379
  H      -5.913511      3.934812      7.970516
  H      -4.513154      4.561172      7.069520
  H      -4.504030      2.029851      8.791883
  H      -3.982305      3.634208      9.369799
  C      -4.113151     -4.187187      7.819038
  C      -5.531742     -3.734528      7.433629
  C      -5.626619     -3.403392      5.965523
  C      -5.890588     -4.396585      5.013752
  C      -5.958182     -4.085243      3.654468
  C      -5.734885     -2.780339      3.221551
  C      -5.433089     -1.781588      4.154433
  C      -5.193420     -0.388534      3.669601
  O      -5.737957      0.050173      2.656248
  N      -4.340459      0.412038      4.405973
  C      -3.373782     -0.001665      5.225579
  C      -5.408035     -2.098981      5.520072
  C      -0.697783      8.295440      0.255178
  C      -0.806772      8.362600      1.788172
  C      -2.235947      8.221568      2.249728
  C      -3.081696      9.336179      2.321675
  C      -4.422929      9.196832      2.682716
  C      -4.943079      7.939282      2.981992
  C      -4.106590      6.817125      2.942000
  C      -4.691588      5.463643      3.220840
  O      -5.674220      5.067438      2.594523
  N      -4.107291      4.678860      4.193204
  C      -3.039386      5.036599      4.934503
  C      -2.762001      6.965379      2.572038
  C     -10.625959     -3.592036      6.665808
  C      -9.217639     -3.519941      6.052336
  C      -9.110240     -2.417461      5.027275
  C      -9.555779     -2.617624      3.714305
  C      -9.518892     -1.581260      2.779532
  C      -9.043711     -0.324413      3.146312
  C      -8.562996     -0.114871      4.443048
  C      -8.020269      1.229997      4.813111
  O      -8.516749      2.268771      4.326511
  N      -6.939071      1.218514      5.622228
  C      -6.499314      2.215488      6.360865
  C      -8.602896     -1.160819      5.371169
  H      -3.822321     -5.076570      7.243716
  H      -3.383133     -3.391547      7.609086
  H      -4.059523     -4.433120      8.888860
  H      -6.247516     -4.533705      7.676646
  H      -5.802675     -2.847038      8.024587
  H      -6.069137     -5.421996      5.345015
  H      -6.194343     -4.863033      2.927286
  H      -5.802340     -2.510783      2.168059
  H      -3.097754     -1.052067      5.392147
  H      -5.265384     -1.297637      6.246421
  H       0.348107      8.400459     -0.064967
  H      -1.079004      7.334841     -0.117522
  H      -1.285934      9.097887     -0.210203
  H      -0.198035      7.559086      2.228422
  H      -0.403748      9.324851      2.137360
  H      -2.683957     10.324885      2.083211
  H      -5.070542     10.073376      2.726513
  H      -5.992163      7.812755      3.250234
  H      -2.672393      6.066347      5.045016
  H      -2.123624      6.081250      2.502041
  H     -11.377701     -3.779592      5.887149
  H     -10.879177     -2.643242      7.158672
  H     -10.688037     -4.398231      7.410819
  H      -8.979993     -4.483712      5.576537
  H      -8.482059     -3.346709      6.851884
  H      -9.933720     -3.600007      3.420892
  H      -9.864809     -1.753064      1.759046
  H      -9.006381      0.498537      2.433482
  H      -7.197381      2.619827      7.122711
  H      -8.225928     -0.981270      6.380451
  N      -2.693433      2.404933      3.022214
  N      -2.047985      2.344797      2.106406
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.341540798364
  N      -2.691988      1.035350      5.760664
  Mo     -3.831495      2.530005      4.727050
  N      -5.263981      2.762717      6.307650
  C      -4.986135      3.663590      7.429001
  C      -4.076822      3.001595      8.487237
  N      -2.745671      2.721159      7.984248
  C      -2.161611      1.408588      8.124058
  C      -1.662270      0.871034      6.757366
  C      -1.818306      3.827257      7.912804
  C      -1.351766      4.101724      6.460617
  N      -2.462591      3.983320      5.546117
  H      -0.745946      1.396310      6.450598
  H      -1.419602     -0.203442      6.850095
  H      -1.308194      1.407005      8.835459
  H      -2.925003      0.716316      8.508535
  H      -0.930702      5.120049      6.390566
  H      -0.562738      3.394540      6.165806
  H      -2.312270      4.734395      8.295113
  H      -0.924727      3.641807      8.542751
  H      -5.930612      3.958768      7.918506
  H      -4.506991      4.581753      7.060488
  H      -4.544443      2.054850      8.795667
  H      -4.045973      3.665104      9.377369
  C      -4.101069     -4.222993      7.777461
  C      -5.526474     -3.793206      7.390891
  C      -5.629607     -3.428339      5.929478
  C      -5.895748     -4.397273      4.951062
  C      -5.976052     -4.047173      3.600100
  C      -5.751460     -2.730624      3.199515
  C      -5.435685     -1.756944      4.155888
  C      -5.181767     -0.356133      3.687055
  O      -5.706145      0.099909      2.675721
  N      -4.311422      0.427923      4.440539
  C      -3.346973      0.002962      5.260815
  C      -5.414676     -2.110615      5.514996
  C      -0.711383      8.265182      0.216369
  C      -0.824871      8.355080      1.748143
  C      -2.249232      8.201659      2.224369
  C      -3.112054      9.305859      2.286616
  C      -4.450907      9.151620      2.658968
  C      -4.952415      7.889288      2.976385
  C      -4.099084      6.777356      2.946107
  C      -4.670391      5.418417      3.239760
  O      -5.652414      5.001365      2.632929
  N      -4.061813      4.651581      4.223196
  C      -2.992153      5.028613      4.958612
  C      -2.756785      6.941905      2.570541
  C     -10.561369     -3.591071      6.708218
  C      -9.177030     -3.500367      6.044076
  C      -9.101969     -2.397083      5.016084
  C      -9.582457     -2.595699      3.713423
  C      -9.581381     -1.551645      2.783059
  C      -9.112484     -0.288471      3.144770
  C      -8.591063     -0.081262      4.428042
  C      -8.050015      1.271240      4.793432
  O      -8.589651      2.304487      4.352811
  N      -6.925857      1.254807      5.555248
  C      -6.493302      2.238258      6.308615
  C      -8.589549     -1.136900      5.348312
  H      -3.782384     -5.095936      7.186095
  H      -3.384400     -3.406365      7.586135
  H      -4.041906     -4.490033      8.844796
  H      -6.232220     -4.608807      7.620095
  H      -5.821105     -2.924181      8.002263
  H      -6.073947     -5.433781      5.256338
  H      -6.221671     -4.807118      2.853460
  H      -5.834709     -2.432110      2.152440
  H      -3.085093     -1.049078      5.437451
  H      -5.271470     -1.331138      6.266853
  H       0.334625      8.380565     -0.109331
  H      -1.079073      7.292199     -0.145508
  H      -1.311660      9.052390     -0.266182
  H      -0.200135      7.570044      2.205094
  H      -0.430342      9.327796      2.085941
  H      -2.728694     10.299603      2.032693
  H      -5.110769     10.022597      2.696611
  H      -6.001331      7.752400      3.249322
  H      -2.627426      6.059817      5.063120
  H      -2.100821      6.066926      2.512561
  H     -11.342924     -3.786514      5.956954
  H     -10.811816     -2.644755      7.213489
  H     -10.592636     -4.400415      7.456156
  H      -8.938664     -4.464102      5.563239
  H      -8.413277     -3.326253      6.818331
  H      -9.960746     -3.582857      3.425506
  H      -9.954674     -1.724092      1.769571
  H      -9.107695      0.540903      2.435097
  H      -7.190695      2.664970      7.058855
  H      -8.179919     -0.962535      6.348212
  N      -2.676381      2.398054      3.069794
  N      -2.028870      2.338345      2.147218
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.344079583069
  N      -2.669881      1.039778      5.791160
  Mo     -3.791073      2.528509      4.740741
  N      -5.251252      2.776178      6.266321
  C      -4.995779      3.678281      7.393297
  C      -4.120422      3.018880      8.479138
  N      -2.773272      2.732873      8.031031
  C      -2.201650      1.416295      8.168557
  C      -1.667640      0.881530      6.815376
  C      -1.845641      3.836846      7.957129
  C      -1.344222      4.095372      6.514547
  N      -2.433637      3.978673      5.576210
  H      -0.742486      1.403999      6.535189
  H      -1.423841     -0.192445      6.911401
  H      -1.368737      1.400755      8.903654
  H      -2.980090      0.727609      8.527935
  H      -0.914056      5.110090      6.443030
  H      -0.550638      3.385126      6.244515
  H      -2.349418      4.748016      8.315333
  H      -0.967457      3.665203      8.612237
  H      -5.951177      3.981812      7.855573
  H      -4.505473      4.595146      7.036747
  H      -4.595539      2.073558      8.780300
  H      -4.120085      3.686165      9.366371
  C      -4.069942     -4.273424      7.701145
  C      -5.491365     -3.832247      7.321199
  C      -5.597269     -3.441196      5.867622
  C      -5.887537     -4.387091      4.873750
  C      -5.980361     -4.008902      3.531532
  C      -5.742426     -2.688236      3.154304
  C      -5.400250     -1.737784      4.125186
  C      -5.133497     -0.335074      3.670284
  O      -5.641796      0.137888      2.660988
  N      -4.268991      0.435466      4.450729
  C      -3.318799      0.004933      5.282179
  C      -5.367398     -2.118418      5.475855
  C      -0.708299      8.239793      0.216159
  C      -0.837193      8.350315      1.743084
  C      -2.260532      8.181047      2.214187
  C      -3.141639      9.271560      2.257636
  C      -4.479893      9.100305      2.624915
  C      -4.963074      7.833926      2.953377
  C      -4.091223      6.735896      2.942053
  C      -4.644646      5.372264      3.245891
  O      -5.620466      4.930949      2.649794
  N      -4.019173      4.625056      4.238142
  C      -2.956723      5.021281      4.977417
  C      -2.749890      6.917987      2.574449
  C     -10.536339     -3.550744      6.786050
  C      -9.170114     -3.467594      6.089495
  C      -9.112603     -2.376618      5.049003
  C      -9.617320     -2.587224      3.757387
  C      -9.637276     -1.550390      2.819329
  C      -9.169749     -0.281821      3.162958
  C      -8.620588     -0.063308      4.432708
  C      -8.086402      1.297856      4.781700
  O      -8.657035      2.321493      4.368824
  N      -6.915385      1.292516      5.478800
  C      -6.493433      2.268533      6.240792
  C      -8.592771     -1.113453      5.358445
  H      -3.752095     -5.137728      7.097503
  H      -3.349436     -3.458418      7.522019
  H      -4.009074     -4.557032      8.763278
  H      -6.203145     -4.644866      7.540500
  H      -5.784124     -2.973563      7.947927
  H      -6.077778     -5.425829      5.160877
  H      -6.248012     -4.750177      2.774752
  H      -5.842920     -2.367035      2.116132
  H      -3.068577     -1.048226      5.468962
  H      -5.206915     -1.358578      6.243984
  H       0.337265      8.367809     -0.103579
  H      -1.056333      7.256671     -0.136330
  H      -1.316539      9.008629     -0.284845
  H      -0.201885      7.585469      2.219096
  H      -0.458838      9.332325      2.071915
  H      -2.772983     10.267560      1.994095
  H      -5.152252      9.961271      2.649390
  H      -6.011399      7.684148      3.219278
  H      -2.599652      6.054509      5.080392
  H      -2.077299      6.055375      2.534134
  H     -11.337059     -3.753260      6.057692
  H     -10.776590     -2.600427      7.287910
  H     -10.552251     -4.351601      7.542382
  H      -8.939490     -4.436864      5.616661
  H      -8.386910     -3.290844      6.843140
  H      -9.998127     -3.576927      3.485215
  H     -10.029245     -1.733349      1.815513
  H      -9.187974      0.542861      2.448417
  H      -7.195139      2.716832      6.973658
  H      -8.161323     -0.933058      6.347420
  N      -2.636941      2.399766      3.109683
  N      -1.981469      2.342809      2.191700
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.345886174344
  N      -2.646894      1.034559      5.823847
  Mo     -3.761837      2.520803      4.770745
  N      -5.231097      2.789963      6.269415
  C      -4.980628      3.690176      7.397301
  C      -4.119757      3.029279      8.492674
  N      -2.765072      2.740158      8.076679
  C      -2.205532      1.419540      8.205276
  C      -1.658743      0.880233      6.860715
  C      -1.838779      3.842290      7.987496
  C      -1.321501      4.086316      6.547880
  N      -2.400506      3.968953      5.599568
  H      -0.729544      1.398697      6.589209
  H      -1.413362     -0.192095      6.964190
  H      -1.382562      1.391416      8.949942
  H      -2.993881      0.737228      8.553341
  H      -0.881558      5.096290      6.473460
  H      -0.529440      3.370410      6.292019
  H      -2.347494      4.756493      8.328559
  H      -0.966942      3.684220      8.653101
  H      -5.937006      4.002589      7.851312
  H      -4.483103      4.604549      7.045445
  H      -4.599187      2.085999      8.791472
  H      -4.134793      3.698777      9.377134
  C      -4.079060     -4.283788      7.695416
  C      -5.503551     -3.858867      7.316591
  C      -5.610953     -3.448663      5.869645
  C      -5.906755     -4.380411      4.865558
  C      -5.999260     -3.985447      3.529089
  C      -5.751941     -2.662988      3.168366
  C      -5.402396     -1.725950      4.149980
  C      -5.119759     -0.324087      3.704564
  O      -5.613588      0.159022      2.692694
  N      -4.250603      0.433711      4.492026
  C      -3.300800      0.000634      5.319307
  C      -5.375930     -2.122158      5.494716
  C      -0.753384      8.186298      0.187379
  C      -0.877183      8.323780      1.710311
  C      -2.295177      8.144659      2.190090
  C      -3.189626      9.223677      2.220074
  C      -4.523237      9.041480      2.595748
  C      -4.988530      7.774932      2.944959
  C      -4.102477      6.688950      2.947470
  C      -4.635725      5.324588      3.274103
  O      -5.615927      4.860429      2.702434
  N      -3.985431      4.597750      4.264258
  C      -2.920969      5.007355      4.993289
  C      -2.766193      6.881850      2.572047
  C     -10.449381     -3.565107      6.735301
  C      -9.103667     -3.455059      6.008315
  C      -9.080975     -2.338192      4.996595
  C      -9.621850     -2.517746      3.715469
  C      -9.681047     -1.456110      2.808927
  C      -9.218810     -0.193202      3.175263
  C      -8.632180     -0.005414      4.432377
  C      -8.111026      1.352898      4.806106
  O      -8.726630      2.377356      4.473726
  N      -6.895909      1.350658      5.429156
  C      -6.485048      2.305910      6.218798
  C      -8.561491     -1.080577      5.325082
  H      -3.745170     -5.133730      7.082396
  H      -3.370304     -3.457682      7.530695
  H      -4.017688     -4.580621      8.752386
  H      -6.203260     -4.683635      7.523052
  H      -5.812487     -3.015281      7.954729
  H      -6.100384     -5.420419      5.139912
  H      -6.271051     -4.715354      2.764701
  H      -5.849650     -2.329359      2.135257
  H      -3.060511     -1.053212      5.513455
  H      -5.214462     -1.375522      6.274176
  H       0.287698      8.322278     -0.138745
  H      -1.089047      7.193450     -0.145728
  H      -1.372992      8.936124     -0.325706
  H      -0.229555      7.578536      2.198866
  H      -0.509477      9.314987      2.020229
  H      -2.835355     10.218722      1.939815
  H      -5.204862      9.893633      2.610619
  H      -6.033005      7.616099      3.215996
  H      -2.566599      6.041661      5.087133
  H      -2.082396      6.029142      2.543679
  H     -11.266856     -3.754881      6.024256
  H     -10.683956     -2.631020      7.266780
  H     -10.440743     -4.383850      7.470040
  H      -8.876555     -4.410001      5.507025
  H      -8.302765     -3.293104      6.745543
  H     -10.000930     -3.501823      3.427383
  H     -10.100412     -1.615553      1.813636
  H      -9.272364      0.651267      2.487332
  H      -7.195954      2.771253      6.930735
  H      -8.099289     -0.926206      6.303467
  N      -2.622634      2.388499      3.143379
  N      -1.970664      2.328630      2.219536
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.347218303750
  N      -2.618765      1.031763      5.823604
  Mo     -3.721478      2.519731      4.763020
  N      -5.220287      2.792243      6.231960
  C      -4.992824      3.691719      7.361277
  C      -4.152317      3.028802      8.472136
  N      -2.786014      2.740678      8.097163
  C      -2.235525      1.416533      8.217403
  C      -1.658336      0.878422      6.885395
  C      -1.862408      3.843325      8.013614
  C      -1.315948      4.086395      6.584494
  N      -2.373592      3.968661      5.613890
  H      -0.723706      1.398055      6.635004
  H      -1.410440     -0.191894      6.998117
  H      -1.430289      1.376065      8.980097
  H      -3.034946      0.736267      8.542637
  H      -0.870760      5.094548      6.523024
  H      -0.520161      3.368915      6.345112
  H      -2.381677      4.756488      8.340319
  H      -1.002363      3.694136      8.695597
  H      -5.955767      4.005106      7.800630
  H      -4.489418      4.606929      7.019607
  H      -4.638101      2.085933      8.760152
  H      -4.191454      3.698126      9.355888
  C      -4.106393     -4.308849      7.624007
  C      -5.523343     -3.889456      7.214672
  C      -5.595757     -3.459788      5.771751
  C      -5.877268     -4.377303      4.751913
  C      -5.947777     -3.965163      3.419944
  C      -5.690347     -2.639857      3.081173
  C      -5.349874     -1.716976      4.079664
  C      -5.051193     -0.313668      3.654798
  O      -5.516246      0.179667      2.632597
  N      -4.203256      0.434156      4.469260
  C      -3.265650      0.000264      5.306816
  C      -5.347125     -2.129652      5.418624
  C      -0.746660      8.211086      0.215466
  C      -0.887453      8.359688      1.735099
  C      -2.306803      8.156903      2.199679
  C      -3.221190      9.218459      2.212907
  C      -4.554885      9.013609      2.573663
  C      -5.000107      7.741043      2.924375
  C      -4.093801      6.672728      2.944072
  C      -4.602134      5.301740      3.273377
  O      -5.575875      4.815984      2.704949
  N      -3.942119      4.588533      4.262591
  C      -2.889806      5.005598      5.003242
  C      -2.757639      6.887855      2.582982
  C     -10.521648     -3.447426      6.876160
  C      -9.163994     -3.409529      6.165715
  C      -9.101571     -2.342032      5.104782
  C      -9.632041     -2.569018      3.827545
  C      -9.665448     -1.548611      2.875334
  C      -9.192814     -0.277502      3.193297
  C      -8.612963     -0.045319      4.445506
  C      -8.089671      1.322781      4.768798
  O      -8.731918      2.335630      4.451637
  N      -6.849579      1.351212      5.345909
  C      -6.475028      2.312375      6.145784
  C      -8.560498     -1.082002      5.382740
  H      -3.750568     -5.147123      7.008617
  H      -3.399996     -3.476497      7.489727
  H      -4.071588     -4.619610      8.677445
  H      -6.221194     -4.721979      7.390790
  H      -5.856161     -3.058332      7.856446
  H      -6.080093     -5.418887      5.010106
  H      -6.211794     -4.683184      2.642621
  H      -5.773605     -2.291416      2.052262
  H      -3.030750     -1.054567      5.502772
  H      -5.197048     -1.395063      6.211222
  H       0.294336      8.364630     -0.100763
  H      -1.059362      7.209501     -0.111626
  H      -1.375260      8.943557     -0.310039
  H      -0.230750      7.632135      2.236896
  H      -0.542016      9.359835      2.039929
  H      -2.882754     10.217756      1.931072
  H      -5.251837      9.852546      2.576086
  H      -6.044024      7.563562      3.183520
  H      -2.543625      6.041974      5.102141
  H      -2.058268      6.048444      2.567483
  H     -11.334030     -3.647867      6.163395
  H     -10.736851     -2.483804      7.359455
  H     -10.544881     -4.230247      7.647756
  H      -8.957043     -4.392384      5.713473
  H      -8.368894     -3.235475      6.905348
  H     -10.024997     -3.557602      3.579200
  H     -10.077122     -1.744868      1.884129
  H      -9.233453      0.537942      2.471007
  H      -7.212556      2.787220      6.821997
  H      -8.103769     -0.894256      6.357122
  N      -2.562358      2.402280      3.149396
  N      -1.900613      2.349717      2.232083
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.348339109598
  N      -2.602755      1.021244      5.835147
  Mo     -3.706267      2.510510      4.775902
  N      -5.211146      2.801453      6.241951
  C      -4.980750      3.697478      7.369487
  C      -4.144934      3.031057      8.482828
  N      -2.775345      2.742081      8.122728
  C      -2.232910      1.414813      8.233227
  C      -1.651990      0.871129      6.905547
  C      -1.853829      3.843707      8.026351
  C      -1.301291      4.079248      6.597434
  N      -2.351861      3.960616      5.619810
  H      -0.715716      1.389116      6.656184
  H      -1.403200     -0.197692      7.029643
  H      -1.429958      1.365388      8.998237
  H      -3.037684      0.738960      8.554701
  H      -0.849748      5.084620      6.539377
  H      -0.508036      3.356067      6.365485
  H      -2.375892      4.758437      8.344361
  H      -0.993395      3.703190      8.710017
  H      -5.940790      4.017452      7.810862
  H      -4.470846      4.610315      7.029182
  H      -4.635333      2.089828      8.767894
  H      -4.190075      3.701271      9.366104
  C      -4.120630     -4.313097      7.623814
  C      -5.539017     -3.900205      7.210487
  C      -5.606831     -3.464528      5.768956
  C      -5.898591     -4.376820      4.747736
  C      -5.958014     -3.963027      3.415287
  C      -5.683790     -2.640709      3.079316
  C      -5.341914     -1.721372      4.081186
  C      -5.031076     -0.319939      3.663676
  O      -5.480883      0.175130      2.633807
  N      -4.194036      0.423429      4.487124
  C      -3.257343     -0.008419      5.325247
  C      -5.343255     -2.136429      5.419042
  C      -0.754518      8.188782      0.222115
  C      -0.911403      8.362858      1.738126
  C      -2.333057      8.146260      2.190252
  C      -3.262388      9.194483      2.178326
  C      -4.597018      8.975827      2.527130
  C      -5.027937      7.702320      2.891535
  C      -4.106804      6.647703      2.936446
  C      -4.595550      5.275736      3.284260
  O      -5.567305      4.769712      2.726051
  N      -3.918777      4.576067      4.266644
  C      -2.867914      4.996077      5.006070
  C      -2.769732      6.876106      2.585727
  C     -10.475067     -3.464019      6.848304
  C      -9.123569     -3.404561      6.125976
  C      -9.083575     -2.316180      5.084878
  C      -9.631817     -2.523480      3.811953
  C      -9.689059     -1.486146      2.879618
  C      -9.221154     -0.217382      3.214207
  C      -8.626174     -0.004080      4.462837
  C      -8.119817      1.362499      4.810048
  O      -8.794895      2.370865      4.549100
  N      -6.844340      1.403560      5.309793
  C      -6.474003      2.351189      6.129436
  C      -8.549423     -1.057091      5.379825
  H      -3.758255     -5.146018      7.004990
  H      -3.418166     -3.475973      7.497929
  H      -4.090603     -4.629491      8.675894
  H      -6.230810     -4.739693      7.377261
  H      -5.880952     -3.075408      7.855707
  H      -6.111579     -5.416911      5.004258
  H      -6.224612     -4.677587      2.635483
  H      -5.752508     -2.290539      2.049566
  H      -3.028028     -1.064174      5.525719
  H      -5.184616     -1.405173      6.213376
  H       0.287350      8.352745     -0.086552
  H      -1.048862      7.176498     -0.088759
  H      -1.389458      8.902095     -0.321791
  H      -0.249079      7.653941      2.258771
  H      -0.584469      9.373755      2.027396
  H      -2.935244     10.194578      1.885611
  H      -5.305941      9.804674      2.510064
  H      -6.071805      7.512718      3.142619
  H      -2.522450      6.033358      5.100116
  H      -2.059429      6.045783      2.588661
  H     -11.292213     -3.657017      6.138987
  H     -10.691279     -2.510445      7.350691
  H     -10.484577     -4.261201      7.605606
  H      -8.915329     -4.377390      5.653260
  H      -8.322935     -3.237030      6.861247
  H     -10.020168     -3.510765      3.550821
  H     -10.113349     -1.667239      1.890726
  H      -9.282432      0.611458      2.508571
  H      -7.220721      2.837614      6.785692
  H      -8.079028     -0.884515      6.350406
  N      -2.545632      2.390827      3.156083
  N      -1.887764      2.337162      2.236832
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.349140778427
  N      -2.571062      1.002184      5.848550
  Mo     -3.683616      2.488120      4.790881
  N      -5.186864      2.792531      6.258766
  C      -4.953923      3.685445      7.386158
  C      -4.117821      3.019715      8.500140
  N      -2.746509      2.734281      8.144500
  C      -2.204416      1.406867      8.249420
  C      -1.624005      0.859796      6.923179
  C      -1.830108      3.838340      8.034365
  C      -1.277939      4.068004      6.603321
  N      -2.324251      3.944963      5.621776
  H      -0.689040      1.378985      6.670941
  H      -1.372236     -0.207470      7.056576
  H      -1.399110      1.354917      9.012677
  H      -3.009146      0.731505      8.572713
  H      -0.825626      5.073168      6.545376
  H      -0.484909      3.342707      6.376674
  H      -2.355555      4.753328      8.346708
  H      -0.965945      3.707560      8.716171
  H      -5.912250      4.006885      7.830437
  H      -4.441422      4.598087      7.047369
  H      -4.608114      2.077953      8.784043
  H      -4.165914      3.690525      9.383197
  C      -4.139958     -4.314511      7.673137
  C      -5.557830     -3.909756      7.246569
  C      -5.615878     -3.479848      5.802330
  C      -5.914042     -4.394382      4.784753
  C      -5.957752     -3.988445      3.448554
  C      -5.665364     -2.671426      3.106329
  C      -5.323597     -1.748882      4.105461
  C      -5.000931     -0.350498      3.685329
  O      -5.444679      0.141069      2.650561
  N      -4.173255      0.396493      4.512430
  C      -3.231596     -0.029196      5.349305
  C      -5.336302     -2.156592      5.446234
  C      -0.795487      8.196693      0.213664
  C      -0.959139      8.385477      1.728361
  C      -2.378067      8.145780      2.179165
  C      -3.326909      9.176521      2.157174
  C      -4.658755      8.935330      2.503418
  C      -5.066907      7.656582      2.876636
  C      -4.126346      6.619478      2.932404
  C      -4.589153      5.241766      3.291801
  O      -5.564639      4.721993      2.750678
  N      -3.893604      4.553733      4.266341
  C      -2.843677      4.977749      5.004548
  C      -2.792198      6.870195      2.582307
  C     -10.448396     -3.454837      6.784467
  C      -9.106909     -3.382070      6.042187
  C      -9.082842     -2.270509      5.024177
  C      -9.655136     -2.449537      3.757331
  C      -9.726732     -1.392529      2.847634
  C      -9.247864     -0.131857      3.199759
  C      -8.631902      0.054055      4.443041
  C      -8.120085      1.412461      4.813556
  O      -8.827777      2.418702      4.648738
  N      -6.824535      1.447113      5.268159
  C      -6.455265      2.371037      6.117627
  C      -8.541618     -1.018241      5.337053
  H      -3.769803     -5.147890      7.058959
  H      -3.440074     -3.474090      7.551215
  H      -4.118376     -4.628012      8.726741
  H      -6.245340     -4.754018      7.408257
  H      -5.909825     -3.085297      7.887151
  H      -6.140220     -5.430866      5.046353
  H      -6.225035     -4.705209      2.670487
  H      -5.715398     -2.327612      2.073086
  H      -3.002431     -1.084439      5.554403
  H      -5.173843     -1.422134      6.236987
  H       0.244087      8.377722     -0.094724
  H      -1.069216      7.174701     -0.085135
  H      -1.443729      8.891405     -0.339203
  H      -0.284449      7.694756      2.257882
  H      -0.653450      9.406550      2.005552
  H      -3.017785     10.180779      1.857557
  H      -5.383584      9.750585      2.477653
  H      -6.107735      7.448379      3.126881
  H      -2.500443      6.016439      5.093910
  H      -2.067798      6.051890      2.589896
  H     -11.276211     -3.630860      6.082663
  H     -10.653924     -2.511395      7.310571
  H     -10.447421     -4.268756      7.524479
  H      -8.909389     -4.344664      5.544230
  H      -8.295259     -3.230722      6.769144
  H     -10.050781     -3.430706      3.482540
  H     -10.168560     -1.551637      1.862283
  H      -9.320216      0.711584      2.512327
  H      -7.210067      2.863638      6.759108
  H      -8.053251     -0.867182      6.302687
  N      -2.523668      2.362961      3.162459
  N      -1.871269      2.308634      2.240481
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.349716501752
  N      -2.530645      0.981112      5.858344
  Mo     -3.664875      2.461978      4.813288
  N      -5.143570      2.778930      6.300818
  C      -4.896838      3.669568      7.426677
  C      -4.048027      3.006103      8.531542
  N      -2.680203      2.723501      8.159805
  C      -2.135490      1.396572      8.256892
  C      -1.572642      0.846884      6.924516
  C      -1.769724      3.830050      8.025948
  C      -1.237548      4.054034      6.585630
  N      -2.292620      3.926544      5.613814
  H      -0.641674      1.366557      6.658528
  H      -1.318141     -0.219887      7.061191
  H      -1.317962      1.344440      9.007979
  H      -2.935009      0.720967      8.593268
  H      -0.787426      5.059990      6.519826
  H      -0.446048      3.328490      6.353819
  H      -2.293428      4.745534      8.340756
  H      -0.893262      3.707559      8.694389
  H      -5.850245      3.989980      7.882348
  H      -4.387494      4.583105      7.084098
  H      -4.533374      2.063125      8.820761
  H      -4.087386      3.677350      9.415046
  C      -4.194481     -4.290540      7.781186
  C      -5.605287     -3.910852      7.307836
  C      -5.627277     -3.499332      5.857002
  C      -5.902160     -4.425478      4.842732
  C      -5.913664     -4.034666      3.500778
  C      -5.615403     -2.720618      3.150477
  C      -5.298613     -1.786737      4.147136
  C      -4.976990     -0.388692      3.722474
  O      -5.411964      0.091969      2.679397
  N      -4.155696      0.366004      4.550367
  C      -3.201053     -0.053473      5.377657
  C      -5.338734     -2.180540      5.492160
  C      -0.879070      8.199677      0.188219
  C      -1.037642      8.402816      1.702555
  C      -2.449248      8.141953      2.165807
  C      -3.416367      9.156138      2.143407
  C      -4.742099      8.893851      2.499840
  C      -5.125558      7.610534      2.884633
  C      -4.166732      6.589851      2.941344
  C      -4.604564      5.207111      3.314301
  O      -5.588096      4.677016      2.797948
  N      -3.879916      4.527415      4.273029
  C      -2.822851      4.956336      4.998673
  C      -2.838833      6.861904      2.580436
  C     -10.483687     -3.440937      6.650292
  C      -9.136004     -3.361506      5.917805
  C      -9.091124     -2.218989      4.934079
  C      -9.654666     -2.353669      3.657410
  C      -9.707723     -1.268533      2.779267
  C      -9.219353     -0.023246      3.173480
  C      -8.614703      0.119731      4.428412
  C      -8.105985      1.464567      4.854319
  O      -8.825655      2.468986      4.745612
  N      -6.794941      1.487048      5.270833
  C      -6.417761      2.386236      6.145252
  C      -8.541525     -0.981181      5.289890
  H      -3.795929     -5.126515      7.187790
  H      -3.502448     -3.441307      7.669463
  H      -4.199768     -4.591227      8.839262
  H      -6.286001     -4.763175      7.458140
  H      -5.987437     -3.084042      7.928331
  H      -6.136546     -5.459021      5.110906
  H      -6.161783     -4.760731      2.724299
  H      -5.636876     -2.388889      2.111986
  H      -2.967780     -1.107625      5.584831
  H      -5.194373     -1.436476      6.277835
  H       0.155515      8.396402     -0.129011
  H      -1.135686      7.168894     -0.096910
  H      -1.543910      8.876372     -0.368234
  H      -0.346959      7.730017      2.235182
  H      -0.749734      9.433108      1.965553
  H      -3.126844     10.164100      1.834797
  H      -5.481842      9.696213      2.472724
  H      -6.161097      7.385073      3.143428
  H      -2.481218      5.996438      5.080307
  H      -2.100982      6.055196      2.585830
  H     -11.309143     -3.584319      5.937587
  H     -10.680092     -2.511300      7.204668
  H     -10.497679     -4.277977      7.364748
  H      -8.948364     -4.310479      5.390226
  H      -8.327087     -3.243506      6.654539
  H     -10.057982     -3.322474      3.349666
  H     -10.142487     -1.393052      1.785329
  H      -9.279189      0.841242      2.510913
  H      -7.171068      2.879709      6.787953
  H      -8.061498     -0.863812      6.264886
  N      -2.525600      2.328489      3.165805
  N      -1.888430      2.274079      2.233880
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.350266052441
  N      -2.510161      0.958442      5.863370
  Mo     -3.659143      2.437165      4.827866
  N      -5.113952      2.769583      6.330484
  C      -4.860375      3.655357      7.458419
  C      -4.003193      2.990935      8.554390
  N      -2.639095      2.708554      8.167739
  C      -2.093400      1.381569      8.260063
  C      -1.544241      0.829835      6.923366
  C      -1.732680      3.816107      8.016430
  C      -1.216061      4.036293      6.569605
  N      -2.276618      3.906932      5.603864
  H      -0.615853      1.349104      6.647917
  H      -1.289229     -0.236927      7.061365
  H      -1.266883      1.328567      9.001628
  H      -2.889311      0.706588      8.606315
  H      -0.767763      5.042874      6.498457
  H      -0.425532      3.310938      6.333719
  H      -2.253889      4.732041      8.334287
  H      -0.846937      3.698694      8.673755
  H      -5.812031      3.971348      7.920829
  H      -4.354616      4.571493      7.116419
  H      -4.484782      2.046583      8.845615
  H      -4.034596      3.660110      9.439813
  C      -4.237721     -4.269338      7.862610
  C      -5.639311     -3.908034      7.348439
  C      -5.628730     -3.516008      5.892125
  C      -5.889466     -4.452710      4.883202
  C      -5.874498     -4.077653      3.536584
  C      -5.570361     -2.767335      3.176436
  C      -5.271613     -1.823107      4.168390
  C      -4.956090     -0.425422      3.738428
  O      -5.385009      0.045839      2.689615
  N      -4.150790      0.338415      4.575875
  C      -3.189037     -0.077874      5.397565
  C      -5.326997     -2.203041      5.516928
  C      -0.934283      8.200201      0.185370
  C      -1.097840      8.416165      1.697749
  C      -2.505316      8.138330      2.163733
  C      -3.486781      9.138881      2.136514
  C      -4.808945      8.859594      2.494368
  C      -5.174411      7.572930      2.885590
  C      -4.201467      6.565658      2.947501
  C      -4.623065      5.179840      3.328990
  O      -5.611459      4.643362      2.829337
  N      -3.874171      4.502855      4.271230
  C      -2.813329      4.934605      4.989578
  C      -2.877319      6.855094      2.585122
  C     -10.479351     -3.404347      6.575800
  C      -9.136710     -3.324960      5.833389
  C      -9.086937     -2.166350      4.868576
  C      -9.652803     -2.276187      3.590322
  C      -9.699487     -1.175732      2.730679
  C      -9.203720      0.060465      3.145241
  C      -8.598934      0.179566      4.402615
  C      -8.089267      1.515483      4.860906
  O      -8.827082      2.510298      4.820258
  N      -6.767944      1.529659      5.251787
  C      -6.391333      2.404954      6.152915
  C      -8.531418     -0.937034      5.244827
  H      -3.818229     -5.110012      7.290390
  H      -3.550095     -3.415563      7.756604
  H      -4.266868     -4.555799      8.924380
  H      -6.317206     -4.764022      7.491889
  H      -6.044148     -3.076610      7.948156
  H      -6.134273     -5.482039      5.158867
  H      -6.109496     -4.812539      2.764063
  H      -5.572189     -2.447332      2.133924
  H      -2.954230     -1.131686      5.607074
  H      -5.186880     -1.449910      6.295475
  H       0.097537      8.409414     -0.133316
  H      -1.174981      7.162603     -0.089373
  H      -1.609075      8.861286     -0.378201
  H      -0.397256      7.759070      2.237272
  H      -0.826461      9.453709      1.949956
  H      -3.211567     10.149474      1.822826
  H      -5.560201      9.651246      2.462854
  H      -6.206564      7.333457      3.145868
  H      -2.472697      5.975488      5.067326
  H      -2.128726      6.058181      2.592789
  H     -11.311868     -3.527383      5.867203
  H     -10.661671     -2.482265      7.147723
  H     -10.496030     -4.253414      7.276083
  H      -8.963393     -4.266201      5.287313
  H      -8.320602     -3.228324      6.565458
  H     -10.062697     -3.237264      3.266832
  H     -10.135521     -1.280643      1.734872
  H      -9.259698      0.935458      2.495928
  H      -7.146297      2.889712      6.800317
  H      -8.051015     -0.838978      6.222067
  N      -2.534687      2.293447      3.167236
  N      -1.908955      2.240232      2.227869
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.350895981437
  N      -2.489033      0.930738      5.868507
  Mo     -3.655993      2.406709      4.845602
  N      -5.076345      2.757996      6.371183
  C      -4.813128      3.637302      7.501984
  C      -3.941812      2.970105      8.582275
  N      -2.584982      2.687400      8.169926
  C      -2.037177      1.361104      8.259007
  C      -1.508559      0.806802      6.915968
  C      -1.682912      3.795606      7.998603
  C      -1.190037      4.012934      6.543055
  N      -2.262110      3.881367      5.590291
  H      -0.584516      1.325874      6.626514
  H      -1.252198     -0.259959      7.051961
  H      -1.199051      1.309774      8.987413
  H      -2.827340      0.687097      8.619586
  H      -0.744674      5.020228      6.463495
  H      -0.401386      3.288818      6.297476
  H      -2.199348      4.711702      8.323191
  H      -0.785492      3.681864      8.640298
  H      -5.761820      3.946906      7.974414
  H      -4.314231      4.557064      7.158951
  H      -4.417477      2.024105      8.877548
  H      -3.958655      3.635579      9.470653
  C      -4.305827     -4.232312      7.972589
  C      -5.691407     -3.902667      7.398162
  C      -5.631311     -3.536436      5.936837
  C      -5.856141     -4.489509      4.934494
  C      -5.803258     -4.134577      3.583623
  C      -5.502261     -2.826447      3.212808
  C      -5.239375     -1.866546      4.199385
  C      -4.936472     -0.468580      3.762084
  O      -5.364528     -0.006778      2.709949
  N      -4.146967      0.306276      4.607427
  C      -3.174229     -0.107499      5.417559
  C      -5.324555     -2.227867      5.550978
  C      -1.034259      8.201951      0.158181
  C      -1.177176      8.419526      1.672045
  C      -2.573889      8.128808      2.160870
  C      -3.564220      9.120879      2.152290
  C      -4.877823      8.829156      2.530710
  C      -5.225641      7.538597      2.924226
  C      -4.243200      6.539438      2.968431
  C      -4.650984      5.150359      3.353855
  O      -5.652963      4.615881      2.881009
  N      -3.875913      4.471289      4.274047
  C      -2.808120      4.906116      4.979600
  C      -2.928143      6.841645      2.585129
  C     -10.504501     -3.342561      6.470328
  C      -9.153897     -3.270910      5.742770
  C      -9.078668     -2.101740      4.792690
  C      -9.622209     -2.191085      3.503232
  C      -9.645010     -1.079069      2.657798
  C      -9.147767      0.148094      3.096569
  C      -8.564289      0.246552      4.365252
  C      -8.053857      1.571242      4.859054
  O      -8.798316      2.560482      4.862531
  N      -6.729993      1.571451      5.245803
  C      -6.356014      2.420267      6.175597
  C      -8.521211     -0.881441      5.193686
  H      -3.852025     -5.076607      7.433192
  H      -3.627885     -3.369841      7.876229
  H      -4.370773     -4.499018      9.037643
  H      -6.362965     -4.765235      7.530697
  H      -6.131642     -3.067047      7.965923
  H      -6.104449     -5.515671      5.217849
  H      -6.008818     -4.883044      2.815997
  H      -5.479365     -2.521386      2.166240
  H      -2.935334     -1.160536      5.627481
  H      -5.206149     -1.461919      6.320636
  H      -0.009769      8.420378     -0.176665
  H      -1.268988      7.161675     -0.110925
  H      -1.723816      8.855148     -0.396339
  H      -0.461806      7.770773      2.202014
  H      -0.912645      9.460212      1.917821
  H      -3.302959     10.134400      1.836914
  H      -5.636254      9.614108      2.513138
  H      -6.251034      7.288984      3.200476
  H      -2.469020      5.947738      5.053553
  H      -2.172917      6.051281      2.577463
  H     -11.331248     -3.446368      5.752204
  H     -10.681054     -2.425457      7.051747
  H     -10.539142     -4.199495      7.159854
  H      -8.986831     -4.207185      5.186459
  H      -8.344083     -3.194860      6.484165
  H     -10.034363     -3.144204      3.160534
  H     -10.064061     -1.167556      1.653334
  H      -9.185491      1.030218      2.455639
  H      -7.111477      2.891266      6.832191
  H      -8.058132     -0.800063      6.180767
  N      -2.555994      2.251549      3.167946
  N      -1.946211      2.200707      2.218356
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.351796072216
  N      -2.483628      0.889717      5.860831
  Mo     -3.671661      2.366227      4.857378
  N      -5.035104      2.747017      6.419513
  C      -4.759028      3.614582      7.556510
  C      -3.868641      2.937373      8.610014
  N      -2.525614      2.649779      8.155482
  C      -1.977842      1.322936      8.240438
  C      -1.480703      0.766216      6.887522
  C      -1.625812      3.755805      7.959898
  C      -1.169482      3.970991      6.492635
  N      -2.261375      3.841402      5.562050
  H      -0.562021      1.283531      6.579313
  H      -1.225310     -0.301847      7.015252
  H      -1.124460      1.272198      8.950304
  H      -2.761064      0.652012      8.620380
  H      -0.726039      4.978089      6.401261
  H      -0.386207      3.247647      6.228524
  H      -2.131232      4.672978      8.297355
  H      -0.712759      3.641383      8.578194
  H      -5.703422      3.915248      8.042435
  H      -4.269466      4.539487      7.212986
  H      -4.337625      1.989556      8.909290
  H      -3.859958      3.594314      9.504478
  C      -4.406729     -4.147268      8.120686
  C      -5.766833     -3.869148      7.466161
  C      -5.640962     -3.548549      5.999558
  C      -5.811927     -4.530534      5.014838
  C      -5.714553     -4.209751      3.658537
  C      -5.428143     -2.905162      3.264418
  C      -5.214289     -1.918644      4.235853
  C      -4.935002     -0.522224      3.781400
  O      -5.367439     -0.074559      2.726971
  N      -4.162861      0.266920      4.634526
  C      -3.175743     -0.148758      5.425711
  C      -5.335355     -2.247041      5.591474
  C      -1.166029      8.206838      0.128870
  C      -1.268231      8.411319      1.646624
  C      -2.649736      8.115159      2.171667
  C      -3.638977      9.107412      2.204106
  C      -4.940961      8.811235      2.615897
  C      -5.277930      7.516279      3.002056
  C      -4.295285      6.516136      3.006379
  C      -4.700181      5.124642      3.387030
  O      -5.724108      4.606090      2.947259
  N      -3.897936      4.430505      4.274430
  C      -2.818697      4.864598      4.961182
  C      -2.992741      6.823315      2.589616
  C     -10.510401     -3.258776      6.347565
  C      -9.147512     -3.198385      5.645520
  C      -9.041123     -2.026169      4.702871
  C      -9.545243     -2.105899      3.397186
  C      -9.537370     -0.988443      2.559475
  C      -9.049493      0.234113      3.019524
  C      -8.502356      0.322217      4.303813
  C      -7.997047      1.637097      4.833786
  O      -8.746491      2.620065      4.868911
  N      -6.677815      1.621352      5.237619
  C      -6.314899      2.436488      6.204897
  C      -8.490690     -0.810869      5.125544
  H      -3.907131     -4.998291      7.636032
  H      -3.743835     -3.273044      8.027068
  H      -4.518533     -4.377761      9.189640
  H      -6.430310     -4.738409      7.592949
  H      -6.252586     -3.025003      7.981009
  H      -6.057812     -5.551920      5.314834
  H      -5.878259     -4.981609      2.904791
  H      -5.381801     -2.625573      2.211895
  H      -2.932478     -1.201387      5.633603
  H      -5.249100     -1.458912      6.342531
  H      -0.151745      8.428865     -0.231693
  H      -1.407187      7.169283     -0.143288
  H      -1.870302      8.863633     -0.401495
  H      -0.537890      7.759817      2.151732
  H      -0.998196      9.449762      1.894302
  H      -3.386113     10.124278      1.894753
  H      -5.698641      9.596295      2.629898
  H      -6.294713      7.263039      3.303927
  H      -2.479418      5.906027      5.034219
  H      -2.238206      6.033849      2.550336
  H     -11.325651     -3.349535      5.615359
  H     -10.687698     -2.343402      6.930763
  H     -10.567200     -4.118111      7.031598
  H      -8.979939     -4.133208      5.087370
  H      -8.349723     -3.137756      6.401209
  H      -9.951682     -3.054179      3.036828
  H      -9.926502     -1.068872      1.542856
  H      -9.063489      1.117485      2.379603
  H      -7.072490      2.879054      6.877854
  H      -8.057329     -0.738533      6.126467
  N      -2.610066      2.196078      3.157255
  N      -2.023806      2.151843      2.193827
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.352692260422
  N      -2.482502      0.845973      5.849117
  Mo     -3.691067      2.324541      4.867521
  N      -4.994869      2.733679      6.465252
  C      -4.705133      3.588694      7.608580
  C      -3.796507      2.900155      8.634030
  N      -2.469033      2.607206      8.136808
  C      -1.921896      1.279391      8.216515
  C      -1.457158      0.721159      6.853787
  C      -1.571668      3.710825      7.917711
  C      -1.152762      3.925146      6.439722
  N      -2.264616      3.798928      5.532287
  H      -0.543996      1.236444      6.527120
  H      -1.203733     -0.348687      6.972150
  H      -1.053526      1.228122      8.907244
  H      -2.698018      0.611729      8.615327
  H      -0.711154      4.931940      6.337273
  H      -0.375748      3.202539      6.156054
  H      -2.065130      4.628978      8.268775
  H      -0.643440      3.594658      8.511762
  H      -5.644752      3.880724      8.108146
  H      -4.224385      4.518622      7.265294
  H      -4.259463      1.950646      8.936479
  H      -3.761180      3.547643      9.534349
  C      -4.512176     -4.043036      8.262572
  C      -5.843193     -3.823478      7.532347
  C      -5.652235     -3.553370      6.064073
  C      -5.769025     -4.566074      5.103000
  C      -5.627688     -4.282639      3.742739
  C      -5.356709     -2.983422      3.320540
  C      -5.192205     -1.968787      4.271746
  C      -4.937752     -0.575624      3.797349
  O      -5.374913     -0.142974      2.740643
  N      -4.182986      0.226817      4.658362
  C      -3.181740     -0.191886      5.429221
  C      -5.348647     -2.260881      5.630038
  C      -1.298984      8.210719      0.104693
  C      -1.359279      8.400815      1.625304
  C      -2.724668      8.100356      2.186551
  C      -3.710070      9.093711      2.261376
  C      -4.999683      8.794254      2.706618
  C      -5.327802      7.495188      3.084122
  C      -4.347624      6.493085      3.047137
  C      -4.751736      5.099587      3.422192
  O      -5.797070      4.598462      3.016802
  N      -3.924046      4.388916      4.274924
  C      -2.833003      4.821279      4.942703
  C      -3.058350      6.804074      2.596912
  C     -10.509157     -3.174071      6.226534
  C      -9.133791     -3.125382      5.551811
  C      -8.996042     -1.951984      4.615291
  C      -9.458234     -2.025093      3.294100
  C      -9.419529     -0.903974      2.462918
  C      -8.943239      0.315221      2.942124
  C      -8.434839      0.395940      4.241452
  C      -7.937595      1.701763      4.805998
  O      -8.693256      2.676623      4.869455
  N      -6.624136      1.670568      5.228841
  C      -6.274171      2.451450      6.232075
  C      -8.454796     -0.740476      5.057682
  H      -3.969141     -4.898996      7.838118
  H      -3.865766     -3.156732      8.165362
  H      -4.669732     -4.233638      9.332949
  H      -6.497253     -4.699552      7.658313
  H      -6.372165     -2.972208      7.988753
  H      -6.011791     -5.581584      5.422675
  H      -5.749298     -5.079094      3.007530
  H      -5.287418     -2.732166      2.262518
  H      -2.934594     -1.244408      5.634008
  H      -5.294390     -1.449313      6.358509
  H      -0.295508      8.435473     -0.281605
  H      -1.548301      7.176532     -0.171139
  H      -2.016651      8.872372     -0.400120
  H      -0.615300      7.745312      2.104128
  H      -1.082055      9.436364      1.875533
  H      -3.464023     10.113713      1.959055
  H      -5.754468      9.580138      2.753263
  H      -6.335455      7.239269      3.411656
  H      -2.492973      5.862267      5.015588
  H      -2.306636      6.014848      2.524989
  H     -11.311549     -3.253667      5.479665
  H     -10.688659     -2.259575      6.809704
  H     -10.588283     -4.034419      6.906018
  H      -8.964245     -4.059582      4.993674
  H      -8.349407     -3.078337      6.322442
  H      -9.857152     -2.969472      2.917532
  H      -9.776809     -0.978724      1.434729
  H      -8.933108      1.198426      2.302155
  H      -7.034836      2.865030      6.919103
  H      -8.053082     -0.674841      6.071914
  N      -2.669467      2.140381      3.145250
  N      -2.107750      2.103491      2.168212
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.353427981723
  N      -2.486347      0.803549      5.828706
  Mo     -3.713665      2.286974      4.872705
  N      -4.959597      2.717728      6.503663
  C      -4.654533      3.559625      7.652879
  C      -3.728677      2.858664      8.650019
  N      -2.417258      2.561102      8.112145
  C      -1.871717      1.231646      8.183304
  C      -1.439255      0.674194      6.810477
  C      -1.521949      3.662245      7.872404
  C      -1.139407      3.878288      6.385190
  N      -2.270799      3.757947      5.501092
  H      -0.531531      1.187297      6.466326
  H      -1.188480     -0.398024      6.917750
  H      -0.989041      1.177664      8.854835
  H      -2.640973      0.566849      8.599043
  H      -0.698766      4.884520      6.273813
  H      -0.369851      3.155997      6.081282
  H      -2.002786      4.581068      8.237985
  H      -0.579716      3.542429      8.442438
  H      -5.588318      3.844233      8.166883
  H      -4.181286      4.494014      7.310538
  H      -4.186504      1.907530      8.954454
  H      -3.667250      3.496107      9.555779
  C      -4.611893     -3.918805      8.398643
  C      -5.913155     -3.760294      7.603649
  C      -5.666465     -3.543640      6.135762
  C      -5.735785     -4.588543      5.205040
  C      -5.557863     -4.346434      3.841272
  C      -5.302093     -3.055675      3.384310
  C      -5.180351     -2.011303      4.308629
  C      -4.949851     -0.624119      3.809139
  O      -5.393043     -0.209027      2.749647
  N      -4.208793      0.191440      4.673290
  C      -3.193855     -0.232104      5.422328
  C      -5.366122     -2.262783      5.669689
  C      -1.420449      8.215939      0.088962
  C      -1.440200      8.390321      1.611445
  C      -2.790159      8.088166      2.206279
  C      -3.768233      9.084445      2.322202
  C      -5.046011      8.784273      2.798598
  C      -5.369345      7.481847      3.166445
  C      -4.395191      6.475986      3.089217
  C      -4.801551      5.081155      3.457641
  O      -5.866287      4.598327      3.084497
  N      -3.952694      4.352522      4.275919
  C      -2.849242      4.781173      4.924827
  C      -3.118510      6.788162      2.607904
  C     -10.497987     -3.110331      6.104671
  C      -9.110960     -3.067962      5.456949
  C      -8.946118     -1.891385      4.529402
  C      -9.368797     -1.956764      3.194916
  C      -9.303764     -0.830827      2.372666
  C      -8.840958      0.385137      2.871587
  C      -8.369214      0.457651      4.184085
  C      -7.883501      1.755204      4.781480
  O      -8.646896      2.720528      4.868595
  N      -6.575996      1.711968      5.222518
  C      -6.238470      2.461127      6.256871
  C      -8.416168     -0.683269      4.992278
  H      -4.031641     -4.778063      8.035568
  H      -3.981801     -3.021717      8.290682
  H      -4.810548     -4.067523      9.468247
  H      -6.557664     -4.642294      7.735635
  H      -6.478339     -2.903205      8.001177
  H      -5.974566     -5.596449      5.549113
  H      -5.642913     -5.168448      3.130052
  H      -5.214143     -2.836350      2.320902
  H      -2.944148     -1.285165      5.621988
  H      -5.339814     -1.426599      6.371112
  H      -0.427305      8.441494     -0.321306
  H      -1.680362      7.185995     -0.191425
  H      -2.148560      8.884591     -0.390170
  H      -0.685637      7.728550      2.063887
  H      -1.153300      9.422029      1.865232
  H      -3.525839     10.107048      2.027686
  H      -5.795181      9.572403      2.876928
  H      -6.368347      7.225325      3.517870
  H      -2.507143      5.821264      4.998307
  H      -2.372415      5.997672      2.504292
  H     -11.287111     -3.179920      5.343389
  H     -10.682337     -2.198278      6.689524
  H     -10.596359     -3.973131      6.777600
  H      -8.936799     -4.000026      4.897055
  H      -8.340335     -3.033099      6.241998
  H      -9.758434     -2.897573      2.801762
  H      -9.630945     -0.899108      1.334474
  H      -8.810001      1.269492      2.234104
  H      -7.001940      2.848587      6.955278
  H      -8.044335     -0.624919      6.018060
  N      -2.732353      2.092621      3.128931
  N      -2.195085      2.063085      2.139025
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.354070657393
  N      -2.493665      0.764604      5.806220
  Mo     -3.738450      2.253151      4.876288
  N      -4.928107      2.701791      6.537636
  C      -4.609116      3.531324      7.692084
  C      -3.667191      2.818620      8.661671
  N      -2.372063      2.517133      8.085466
  C      -1.828149      1.186045      8.147623
  C      -1.426318      0.630116      6.765571
  C      -1.478893      3.615915      7.826904
  C      -1.131141      3.834499      6.331877
  N      -2.281026      3.720327      5.470888
  H      -0.524030      1.141301      6.405184
  H      -1.178207     -0.444351      6.861637
  H      -0.932450      1.129157      8.800788
  H      -2.590586      0.523697      8.578810
  H      -0.691432      4.840167      6.212462
  H      -0.369324      3.112640      6.008231
  H      -1.947139      4.535182      8.206552
  H      -0.524042      3.492013      8.373797
  H      -5.537283      3.808540      8.219619
  H      -4.143338      4.470111      7.350896
  H      -4.120042      1.865852      8.967742
  H      -3.580862      3.446204      9.571971
  C      -4.699081     -3.795640      8.516952
  C      -5.972220     -3.693664      7.670469
  C      -5.679331     -3.527804      6.205176
  C      -5.709105     -4.602304      5.306648
  C      -5.501144     -4.400391      3.940718
  C      -5.259101     -3.119846      3.448157
  C      -5.172924     -2.047812      4.343619
  C      -4.965069     -0.667814      3.818199
  O      -5.414761     -0.270027      2.756407
  N      -4.236167      0.159957      4.684275
  C      -3.208336     -0.268677      5.411528
  C      -5.382334     -2.259589      5.706528
  C      -1.531103      8.218644      0.079706
  C      -1.512788      8.377525      1.602826
  C      -2.848219      8.075990      2.228309
  C      -3.816254      9.076454      2.382668
  C      -5.082794      8.777777      2.887811
  C      -5.404685      7.472946      3.246177
  C      -4.439334      6.462075      3.131138
  C      -4.850756      5.066904      3.493240
  O      -5.932684      4.602524      3.150055
  N      -3.984376      4.320070      4.278294
  C      -2.869123      4.744803      4.908709
  C      -3.174589      6.773197      2.621200
  C     -10.488765     -3.051608      5.990359
  C      -9.089411     -3.017321      5.372502
  C      -8.896041     -1.839954      4.452174
  C      -9.279253     -1.900486      3.105901
  C      -9.187652     -0.771975      2.290665
  C      -8.737695      0.441402      2.805879
  C      -8.302220      0.508538      4.130133
  C      -7.828323      1.799354      4.755010
  O      -8.599083      2.755490      4.859363
  N      -6.527834      1.746429      5.216488
  C      -6.205754      2.466741      6.278874
  C      -8.376530     -0.634686      4.932366
  H      -4.090194     -4.657094      8.211794
  H      -4.081952     -2.891330      8.393530
  H      -4.932591     -3.903451      9.583847
  H      -6.609463     -4.579157      7.812237
  H      -6.565130     -2.832168      8.013420
  H      -5.943959     -5.601752      5.675573
  H      -5.555536     -5.245908      3.255138
  H      -5.157091     -2.932078      2.380289
  H      -2.956169     -1.322354      5.605311
  H      -5.378885     -1.400695      6.380094
  H      -0.547672      8.443297     -0.352461
  H      -1.803167      7.193480     -0.205143
  H      -2.266821      8.895348     -0.374969
  H      -0.750430      7.708370      2.030133
  H      -1.214538      9.404781      1.860226
  H      -3.574856     10.100921      2.095825
  H      -5.824171      9.569153      2.995864
  H      -6.395551      7.217609      3.619627
  H      -2.524921      5.783939      4.983243
  H      -2.436156      5.980487      2.487973
  H     -11.262758     -3.112920      5.213574
  H     -10.679151     -2.140641      6.574325
  H     -10.607617     -3.915186      6.658060
  H      -8.909543     -3.948639      4.813523
  H      -8.334673     -2.992750      6.173094
  H      -9.660041     -2.838313      2.698829
  H      -9.484910     -0.836049      1.243658
  H      -8.685539      1.325459      2.169620
  H      -6.973474      2.829142      6.985369
  H      -8.034407     -0.581451      5.968489
  N      -2.796857      2.051180      3.112636
  N      -2.283456      2.029550      2.110868
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.354530662699
  N      -2.493430      0.747729      5.815647
  Mo     -3.746493      2.232349      4.887506
  N      -4.910038      2.700806      6.558260
  C      -4.592576      3.528372      7.714694
  C      -3.646596      2.813954      8.675973
  N      -2.358968      2.508451      8.084744
  C      -1.813467      1.178094      8.151800
  C      -1.420379      0.618036      6.769420
  C      -1.468567      3.606578      7.815357
  C      -1.133866      3.821268      6.317592
  N      -2.289042      3.703897      5.464292
  H      -0.520332      1.129044      6.403605
  H      -1.173016     -0.455992      6.865742
  H      -0.914144      1.124668      8.799721
  H      -2.572786      0.517537      8.590597
  H      -0.697215      4.827461      6.191898
  H      -0.372619      3.101022      5.989141
  H      -1.933621      4.526437      8.196800
  H      -0.509255      3.485148      8.354257
  H      -5.521868      3.800762      8.242372
  H      -4.131595      4.469628      7.373299
  H      -4.097229      1.861032      8.984269
  H      -3.550489      3.439056      9.586760
  C      -4.735787     -3.790574      8.526404
  C      -5.996608     -3.705649      7.660202
  C      -5.674468     -3.550122      6.202212
  C      -5.681991     -4.627311      5.307014
  C      -5.451336     -4.427787      3.945085
  C      -5.212900     -3.146397      3.453137
  C      -5.148774     -2.072415      4.348121
  C      -4.951208     -0.691389      3.823779
  O      -5.399952     -0.292984      2.763078
  N      -4.236989      0.138662      4.703794
  C      -3.205518     -0.288018      5.426254
  C      -5.375721     -2.282208      5.706319
  C      -1.589525      8.210429      0.070714
  C      -1.556771      8.366838      1.592970
  C      -2.884701      8.062165      2.231492
  C      -3.851355      9.061284      2.400378
  C      -5.111839      8.759797      2.917815
  C      -5.428902      7.453640      3.273903
  C      -4.464251      6.443682      3.144821
  C      -4.875467      5.048353      3.507033
  O      -5.964340      4.590089      3.180340
  N      -3.999088      4.297184      4.278612
  C      -2.882365      4.725068      4.903675
  C      -3.206147      6.757924      2.622613
  C     -10.512517     -2.960934      5.976805
  C      -9.104083     -2.954169      5.381765
  C      -8.880726     -1.794842      4.445706
  C      -9.234134     -1.872976      3.092354
  C      -9.114644     -0.757486      2.263246
  C      -8.666354      0.460036      2.769237
  C      -8.257916      0.542951      4.100289
  C      -7.784379      1.834257      4.726754
  O      -8.555033      2.789071      4.832269
  N      -6.490207      1.771492      5.205222
  C      -6.184011      2.478945      6.282502
  C      -8.360848     -0.587155      4.917091
  H      -4.117038     -4.651119      8.240287
  H      -4.121121     -2.884459      8.400713
  H      -4.982921     -3.887388      9.590820
  H      -6.633048     -4.591743      7.798343
  H      -6.601766     -2.845178      7.982857
  H      -5.917849     -5.626691      5.674246
  H      -5.487048     -5.275618      3.261673
  H      -5.099896     -2.960685      2.386287
  H      -2.949568     -1.340577      5.621545
  H      -5.384017     -1.421296      6.376941
  H      -0.611114      8.437211     -0.370556
  H      -1.862746      7.185757     -0.213605
  H      -2.330341      8.886370     -0.375965
  H      -0.788931      7.698959      2.011940
  H      -1.257737      9.393831      1.849435
  H      -3.613572     10.086667      2.115393
  H      -5.852107      9.550114      3.037073
  H      -6.415238      7.195988      3.656733
  H      -2.540675      5.764877      4.978273
  H      -2.468431      5.966935      2.478251
  H     -11.275082     -3.024957      5.189477
  H     -10.700945     -2.038793      6.543073
  H     -10.653241     -3.811581      6.656019
  H      -8.926573     -3.896413      4.840915
  H      -8.361782     -2.927921      6.194128
  H      -9.614671     -2.812954      2.691329
  H      -9.389609     -0.834900      1.211395
  H      -8.592014      1.332129      2.119040
  H      -6.959053      2.826874      6.987734
  H      -8.041014     -0.521735      5.959438
  N      -2.818128      2.021320      3.118836
  N      -2.313649      2.004239      2.113217
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.354794675135
  N      -2.492739      0.739136      5.823504
  Mo     -3.750117      2.221720      4.896635
  N      -4.898438      2.701142      6.572927
  C      -4.580587      3.527961      7.729924
  C      -3.631885      2.812959      8.686401
  N      -2.348902      2.504806      8.086237
  C      -1.803092      1.174692      8.156009
  C      -1.416140      0.611784      6.773379
  C      -1.459684      3.602128      7.809960
  C      -1.133011      3.814104      6.310376
  N      -2.291713      3.695240      5.462135
  H      -0.517338      1.122062      6.403696
  H      -1.169745     -0.462062      6.869880
  H      -0.901340      1.122874      8.800392
  H      -2.560705      0.515651      8.599723
  H      -0.697670      4.820331      6.180631
  H      -0.372665      3.094238      5.979061
  H      -1.922258      4.522666      8.192424
  H      -0.497640      3.481687      8.343832
  H      -5.509991      3.798164      8.258332
  H      -4.122194      4.470276      7.387721
  H      -4.081335      1.860208      8.996670
  H      -3.529695      3.437127      9.597040
  C      -4.757808     -3.787481      8.534613
  C      -6.012724     -3.708823      7.659417
  C      -5.676260     -3.559699      6.205073
  C      -5.674671     -4.638131      5.311624
  C      -5.432570     -4.439986      3.951760
  C      -5.194097     -3.158511      3.459964
  C      -5.139257     -2.083737      4.354634
  C      -4.945511     -0.702229      3.831095
  O      -5.393753     -0.302352      2.771394
  N      -4.237848      0.127817      4.718443
  C      -3.204163     -0.297799      5.437941
  C      -5.374731     -2.292539      5.710398
  C      -1.624483      8.201743      0.061580
  C      -1.583032      8.358956      1.583092
  C      -2.906321      8.052904      2.229890
  C      -3.872483      9.051111      2.405841
  C      -5.129182      8.748279      2.931121
  C      -5.442868      7.441762      3.287983
  C      -4.478314      6.432539      3.152103
  C      -4.888513      5.037406      3.516519
  O      -5.980954      4.581470      3.199950
  N      -4.005983      4.285306      4.281167
  C      -2.887819      4.714704      4.902325
  C      -3.224310      6.748286      2.622053
  C     -10.516238     -2.924311      5.956949
  C      -9.104985     -2.926999      5.370039
  C      -8.869254     -1.770936      4.433143
  C      -9.210962     -1.850666      3.077001
  C      -9.079987     -0.737371      2.247112
  C      -8.631788      0.479486      2.754016
  C      -8.233831      0.563731      4.087735
  C      -7.760074      1.853425      4.718937
  O      -8.531351      2.806415      4.830074
  N      -6.468209      1.785517      5.203386
  C      -6.170377      2.485652      6.288802
  C      -8.348659     -0.564204      4.905846
  H      -4.136427     -4.649104      8.258253
  H      -4.142235     -2.882106      8.406786
  H      -5.011264     -3.877509      9.597902
  H      -6.650515     -4.593686      7.796802
  H      -6.621887     -2.847515      7.971645
  H      -5.912539     -5.637127      5.677970
  H      -5.460376     -5.288859      3.269549
  H      -5.075650     -2.974035      2.393626
  H      -2.946436     -1.349782      5.634207
  H      -5.387366     -1.430637      6.379511
  H      -0.649191      8.429468     -0.385527
  H      -1.898083      7.176816     -0.220837
  H      -2.368595      8.876347     -0.381218
  H      -0.811717      7.692664      1.997956
  H      -1.283860      9.386300      1.837425
  H      -3.637264     10.076698      2.120288
  H      -5.869069      9.537867      3.055794
  H      -6.426366      7.182967      3.676840
  H      -2.546931      5.754763      4.976086
  H      -2.486801      5.958333      2.472271
  H     -11.274973     -2.985002      5.165903
  H     -10.702464     -2.000342      6.520680
  H     -10.665951     -3.772714      6.636675
  H      -8.929805     -3.871103      4.831826
  H      -8.366905     -2.904857      6.186398
  H      -9.591855     -2.789686      2.674735
  H      -9.346225     -0.815913      1.193271
  H      -8.548186      1.348920      2.101498
  H      -6.949106      2.825418      6.993681
  H      -8.037613     -0.498165      5.950722
  N      -2.830193      2.004705      3.124694
  N      -2.331271      1.989292      2.116709
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.355141166312
  N      -2.495081      0.727773      5.829181
  Mo     -3.758324      2.209156      4.906711
  N      -4.884716      2.700889      6.592247
  C      -4.564332      3.526107      7.749769
  C      -3.610708      2.809548      8.698193
  N      -2.334727      2.498070      8.084350
  C      -1.789009      1.167862      8.155892
  C      -1.412370      0.601806      6.772037
  C      -1.446685      3.594084      7.798997
  C      -1.132513      3.803576      6.296714
  N      -2.297175      3.684062      5.456717
  H      -0.515474      1.110717      6.396111
  H      -1.167492     -0.472278      6.867434
  H      -0.883188      1.117274      8.794262
  H      -2.544059      0.510900      8.606655
  H      -0.698462      4.809655      6.161764
  H      -0.374343      3.083885      5.960132
  H      -1.904770      4.515507      8.184278
  H      -0.480476      3.473623      8.324818
  H      -5.492931      3.793510      8.280800
  H      -4.109500      4.469775      7.406341
  H      -4.058365      1.856948      9.011168
  H      -3.499152      3.432032      9.608706
  C      -4.790795     -3.773773      8.555415
  C      -6.035036     -3.707874      7.664431
  C      -5.678634     -3.568587      6.214717
  C      -5.660832     -4.650882      5.326377
  C      -5.403148     -4.457363      3.968947
  C      -5.168005     -3.176459      3.473907
  C      -5.129245     -2.098180      4.365104
  C      -4.943510     -0.716486      3.840085
  O      -5.390206     -0.317773      2.780079
  N      -4.244084      0.115155      4.734632
  C      -3.206860     -0.309955      5.448823
  C      -5.376609     -2.302787      5.718339
  C      -1.666824      8.190408      0.052063
  C      -1.613922      8.347947      1.572646
  C      -2.931708      8.042024      2.229890
  C      -3.895555      9.040555      2.415248
  C      -5.147807      8.737831      2.950490
  C      -5.459277      7.431216      3.307855
  C      -4.496565      6.421432      3.162831
  C      -4.907464      5.026968      3.529435
  O      -6.004855      4.575661      3.225327
  N      -4.018066      4.271865      4.284349
  C      -2.896958      4.702055      4.899128
  C      -3.247353      6.737285      2.622889
  C     -10.514150     -2.887504      5.925185
  C      -9.100548     -2.897952      5.345824
  C      -8.852791     -1.742557      4.411530
  C      -9.182899     -1.820218      3.052546
  C      -9.040762     -0.706838      2.225205
  C      -8.592677      0.507892      2.736315
  C      -8.205059      0.589916      4.072732
  C      -7.731802      1.876493      4.712546
  O      -8.504718      2.826222      4.832633
  N      -6.442869      1.802507      5.204601
  C      -6.154603      2.492982      6.300165
  C      -8.331745     -0.538011      4.888895
  H      -4.163003     -4.635567      8.295383
  H      -4.176322     -2.867855      8.425426
  H      -5.055891     -3.853841      9.616375
  H      -6.672530     -4.592785      7.800552
  H      -6.651773     -2.846526      7.960611
  H      -5.898638     -5.649175      5.693882
  H      -5.417419     -5.309492      3.290733
  H      -5.041386     -2.996219      2.407955
  H      -2.947159     -1.361485      5.645184
  H      -5.398750     -1.437762      6.382934
  H      -0.695200      8.417881     -0.402430
  H      -1.942630      7.165721     -0.228293
  H      -2.414013      8.864742     -0.385413
  H      -0.839291      7.682211      1.981890
  H      -1.312907      9.375149      1.824658
  H      -3.661974     10.066129      2.129334
  H      -5.885880      9.527627      3.082403
  H      -6.439504      7.172416      3.704334
  H      -2.556111      5.742161      4.971500
  H      -2.511446      5.947511      2.465869
  H     -11.269399     -2.942498      5.130690
  H     -10.697911     -1.963451      6.489229
  H     -10.672571     -3.735572      6.602888
  H      -8.927984     -3.842259      4.807304
  H      -8.366392     -2.882603      6.165869
  H      -9.564087     -2.757137      2.646496
  H      -9.298441     -0.783574      1.169319
  H      -8.499983      1.376304      2.083808
  H      -6.937089      2.822120      7.005626
  H      -8.029680     -0.474206      5.936432
  N      -2.851430      1.984912      3.129304
  N      -2.360782      1.971469      2.117726
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.355502378073
  N      -2.502442      0.713795      5.827092
  Mo     -3.772728      2.196333      4.913924
  N      -4.871151      2.699152      6.612828
  C      -4.545838      3.521309      7.771025
  C      -3.584741      2.801613      8.707528
  N      -2.317907      2.486863      8.075622
  C      -1.772938      1.156022      8.146297
  C      -1.410751      0.587373      6.759899
  C      -1.430809      3.581062      7.780008
  C      -1.133334      3.789335      6.274418
  N      -2.306381      3.670972      5.445839
  H      -0.516463      1.094456      6.375538
  H      -1.167546     -0.487405      6.852750
  H      -0.861413      1.105643      8.776097
  H      -2.524553      0.501302      8.605630
  H      -0.700114      4.795000      6.133958
  H      -0.378980      3.069446      5.929793
  H      -1.882212      4.503401      8.170487
  H      -0.459143      3.458881      8.294762
  H      -5.472378      3.785049      8.307266
  H      -4.095544      4.466826      7.426529
  H      -4.029857      1.848861      9.023315
  H      -3.460877      3.421203      9.618236
  C      -4.831008     -3.744910      8.591921
  C      -6.061309     -3.695964      7.681339
  C      -5.683846     -3.570814      6.235993
  C      -5.646962     -4.660991      5.358073
  C      -5.373962     -4.478130      4.002340
  C      -5.145112     -3.199863      3.497513
  C      -5.124574     -2.113889      4.379689
  C      -4.949649     -0.733621      3.848004
  O      -5.395484     -0.340707      2.786255
  N      -4.258860      0.102748      4.746755
  C      -3.216541     -0.323700      5.452451
  C      -5.383552     -2.307997      5.731716
  C      -1.714253      8.181780      0.043949
  C      -1.644994      8.336346      1.563635
  C      -2.956212      8.033315      2.234458
  C      -3.913853      9.034817      2.434187
  C      -5.160975      8.734987      2.982241
  C      -5.473427      7.428477      3.338021
  C      -4.516335      6.415388      3.178939
  C      -4.931538      5.022051      3.545499
  O      -6.036060      4.579890      3.255961
  N      -4.036242      4.259285      4.286880
  C      -2.910249      4.688435      4.892619
  C      -3.272580      6.728601      2.626282
  C     -10.506259     -2.857164      5.879819
  C      -9.088773     -2.872911      5.311979
  C      -8.828041     -1.717126      4.382133
  C      -9.142758     -1.791671      3.019465
  C      -8.989098     -0.676952      2.196549
  C      -8.544548      0.535759      2.714602
  C      -8.170988      0.614387      4.054721
  C      -7.702922      1.897516      4.706906
  O      -8.479852      2.842013      4.835262
  N      -6.418005      1.819198      5.209593
  C      -6.139595      2.498979      6.315965
  C      -8.309755     -0.514686      4.866916
  H      -4.195444     -4.606921      8.353295
  H      -4.218416     -2.838325      8.458689
  H      -5.111112     -3.811687      9.649655
  H      -6.697932     -4.581395      7.817223
  H      -6.686591     -2.834394      7.957537
  H      -5.882752     -5.657304      5.731397
  H      -5.372720     -5.336799      3.332629
  H      -5.010501     -3.028937      2.431179
  H      -2.955381     -1.375231      5.647100
  H      -5.417406     -1.436551      6.387130
  H      -0.746972      8.406810     -0.420251
  H      -1.996373      7.158805     -0.235576
  H      -2.463552      8.859126     -0.384634
  H      -0.868025      7.667893      1.963607
  H      -1.338202      9.361927      1.814532
  H      -3.679424     10.060251      2.149512
  H      -5.894226      9.527028      3.125222
  H      -6.450022      7.171894      3.744224
  H      -2.568076      5.728163      4.963525
  H      -2.541395      5.937028      2.458030
  H     -11.255670     -2.906909      5.079773
  H     -10.690458     -1.933769      6.444431
  H     -10.674043     -3.705627      6.554299
  H      -8.916063     -3.816683      4.772758
  H      -8.360982     -2.864137      6.137784
  H      -9.521739     -2.726554      2.607519
  H      -9.235344     -0.750953      1.137958
  H      -8.442629      1.404176      2.063623
  H      -6.925206      2.816114      7.023130
  H      -8.019907     -0.453846      5.917959
  N      -2.883199      1.965246      3.128737
  N      -2.403340      1.954239      2.112570
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.355961067444
  N      -2.505290      0.705759      5.848455
  Mo     -3.780073      2.184484      4.933933
  N      -4.854974      2.707314      6.640699
  C      -4.530070      3.531169      7.797809
  C      -3.564979      2.812393      8.728413
  N      -2.306157      2.491304      8.083236
  C      -1.761398      1.160616      8.161088
  C      -1.408731      0.584067      6.775860
  C      -1.420061      3.583038      7.775907
  C      -1.134733      3.784545      6.267621
  N      -2.312987      3.662798      5.446936
  H      -0.516000      1.088559      6.384705
  H      -1.167655     -0.490364      6.871225
  H      -0.846484      1.113557      8.785677
  H      -2.510752      0.509800      8.629124
  H      -0.703171      4.789765      6.119270
  H      -0.382126      3.064261      5.920022
  H      -1.866726      4.507356      8.166567
  H      -0.444629      3.461991      8.283096
  H      -5.457131      3.792196      8.334221
  H      -4.084085      4.477671      7.450171
  H      -4.008608      1.860838      9.049410
  H      -3.431224      3.432453      9.637169
  C      -4.858022     -3.775537      8.589630
  C      -6.080561     -3.722354      7.669424
  C      -5.684824     -3.595550      6.230620
  C      -5.635937     -4.681429      5.348493
  C      -5.347486     -4.491551      3.997525
  C      -5.118775     -3.210153      3.500962
  C      -5.111124     -2.128580      4.388871
  C      -4.941114     -0.745240      3.864400
  O      -5.382639     -0.347455      2.803620
  N      -4.262772      0.090211      4.776781
  C      -3.218038     -0.334008      5.479976
  C      -5.380930     -2.330193      5.736226
  C      -1.764736      8.157681      0.022110
  C      -1.682182      8.318569      1.539764
  C      -2.986238      8.016560      2.223924
  C      -3.942007      9.018016      2.431212
  C      -5.183322      8.718756      2.991800
  C      -5.491726      7.413017      3.352447
  C      -4.535854      6.399809      3.186294
  C      -4.950813      5.008079      3.559714
  O      -6.060354      4.569698      3.286382
  N      -4.047842      4.244965      4.292918
  C      -2.919943      4.676751      4.891893
  C      -3.298370      6.712722      2.621139
  C     -10.512956     -2.799681      5.852626
  C      -9.091478     -2.830791      5.297921
  C      -8.810588     -1.679743      4.368390
  C      -9.108442     -1.755254      3.002153
  C      -8.937310     -0.643269      2.179683
  C      -8.491583      0.567429      2.700164
  C      -8.132846      0.646375      4.043655
  C      -7.664858      1.926342      4.704085
  O      -8.443608      2.867004      4.841364
  N      -6.383667      1.841505      5.216318
  C      -6.119809      2.514025      6.332457
  C      -8.289812     -0.479880      4.856113
  H      -4.223969     -4.639854      8.356770
  H      -4.239975     -2.872261      8.459301
  H      -5.145280     -3.839857      9.645221
  H      -6.722511     -4.604468      7.797879
  H      -6.706814     -2.859685      7.938845
  H      -5.874395     -5.679620      5.713996
  H      -5.335179     -5.347205      3.324536
  H      -4.976539     -3.034639      2.436600
  H      -2.954427     -1.384477      5.677219
  H      -5.420716     -1.461605      6.394781
  H      -0.802245      8.381731     -0.451577
  H      -2.048223      7.133630     -0.250971
  H      -2.518333      8.832134     -0.402768
  H      -0.900528      7.653378      1.935620
  H      -1.374620      9.345295      1.783979
  H      -3.710647     10.042674      2.142616
  H      -5.915138      9.510666      3.140479
  H      -6.464070      7.156675      3.768183
  H      -2.578049      5.716759      4.959011
  H      -2.568376      5.921685      2.446982
  H     -11.255993     -2.843192      5.046684
  H     -10.693123     -1.873842      6.414051
  H     -10.695428     -3.644804      6.526882
  H      -8.923197     -3.776983      4.761794
  H      -8.370972     -2.829893      6.130250
  H      -9.489188     -2.687840      2.587679
  H      -9.171304     -0.717693      1.118623
  H      -8.375766      1.432421      2.047132
  H      -6.911576      2.819469      7.037440
  H      -8.013314     -0.419122      5.910590
  N      -2.900763      1.940325      3.145681
  N      -2.428101      1.929827      2.126853
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.356567948439
  N      -2.513239      0.693574      5.868457
  Mo     -3.794221      2.169714      4.956700
  N      -4.834704      2.715213      6.676694
  C      -4.507638      3.539411      7.832884
  C      -3.535501      2.820167      8.752742
  N      -2.288794      2.491379      8.087277
  C      -1.744973      1.160362      8.171066
  C      -1.408278      0.575206      6.785912
  C      -1.403843      3.579723      7.764729
  C      -1.137569      3.774824      6.252712
  N      -2.324502      3.650985      5.444773
  H      -0.518096      1.075918      6.384395
  H      -1.170301     -0.499483      6.882120
  H      -0.824263      1.115984      8.786598
  H      -2.490709      0.514546      8.651110
  H      -0.707757      4.779307      6.094752
  H      -0.388651      3.053886      5.898555
  H      -1.842526      4.506356      8.158227
  H      -0.422581      3.458180      8.259599
  H      -5.434083      3.796405      8.371997
  H      -4.067661      4.487564      7.481801
  H      -3.976767      1.869881      9.080170
  H      -3.386716      3.439585      9.659305
  C      -4.907315     -3.789532      8.601479
  C      -6.112964     -3.742618      7.659822
  C      -5.687466     -3.619086      6.230597
  C      -5.613245     -4.704322      5.349926
  C      -5.300232     -4.511898      4.005336
  C      -5.076228     -3.228327      3.512397
  C      -5.094193     -2.147454      4.401023
  C      -4.934120     -0.761683      3.880841
  O      -5.366776     -0.362623      2.818020
  N      -4.274269      0.074930      4.809302
  C      -3.225619     -0.347906      5.507494
  C      -5.383193     -2.352042      5.742460
  C      -1.827840      8.125776     -0.002142
  C      -1.727439      8.294043      1.512768
  C      -3.022618      7.996001      2.214198
  C      -3.973528      8.999488      2.431977
  C      -5.207701      8.703520      3.008888
  C      -5.513721      7.399271      3.375163
  C      -4.561916      6.383787      3.199015
  C      -4.979257      4.994800      3.580582
  O      -6.095510      4.563443      3.327106
  N      -4.067417      4.228183      4.300978
  C      -2.935860      4.661676      4.889616
  C      -3.332092      6.693777      2.617674
  C     -10.508657     -2.741225      5.810994
  C      -9.084585     -2.785646      5.266886
  C      -8.784548     -1.635115      4.343284
  C      -9.067078     -1.705341      2.973742
  C      -8.879899     -0.592309      2.157215
  C      -8.432619      0.613855      2.685207
  C      -8.086823      0.687039      4.031642
  C      -7.620107      1.961275      4.706442
  O      -8.403857      2.893518      4.861905
  N      -6.342133      1.870185      5.227494
  C      -6.095628      2.531106      6.357013
  C      -8.260961     -0.440052      4.839025
  H      -4.268606     -4.654383      8.385591
  H      -4.287063     -2.887268      8.474802
  H      -5.211385     -3.846653      9.652305
  H      -6.757590     -4.623530      7.778870
  H      -6.746149     -2.880400      7.912589
  H      -5.851507     -5.704006      5.710167
  H      -5.266438     -5.367571      3.333664
  H      -4.919992     -3.052533      2.450322
  H      -2.959160     -1.397446      5.705854
  H      -5.438246     -1.483377      6.399403
  H      -0.871227      8.346451     -0.488151
  H      -2.115459      7.101103     -0.267145
  H      -2.585492      8.798432     -0.421744
  H      -0.941168      7.631137      1.902772
  H      -1.416661      9.321453      1.748678
  H      -3.743918     10.022788      2.138833
  H      -5.935728      9.496881      3.165551
  H      -6.480927      7.145268      3.803292
  H      -2.593184      5.701665      4.951993
  H      -2.605557      5.901828      2.435326
  H     -11.246712     -2.774168      5.000462
  H     -10.683422     -1.815801      6.374221
  H     -10.705018     -3.586045      6.480979
  H      -8.922157     -3.731508      4.728650
  H      -8.370172     -2.797720      6.104372
  H      -9.449973     -2.633591      2.552828
  H      -9.103033     -0.662168      1.093848
  H      -8.304029      1.478169      2.033896
  H      -6.893964      2.820213      7.060855
  H      -7.997011     -0.384263      5.896802
  N      -2.929978      1.910546      3.163468
  N      -2.467660      1.901356      2.140739
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.356932356824
  N      -2.525530      0.681429      5.864226
  Mo     -3.812910      2.159365      4.962288
  N      -4.823979      2.714309      6.696447
  C      -4.492070      3.535481      7.853177
  C      -3.511751      2.813464      8.760268
  N      -2.275384      2.482011      8.076217
  C      -1.732005      1.150543      8.158438
  C      -1.410904      0.562647      6.770974
  C      -1.391808      3.568509      7.743487
  C      -1.143358      3.762916      6.228641
  N      -2.338966      3.640334      5.433207
  H      -0.523936      1.061532      6.360219
  H      -1.174063     -0.512491      6.865159
  H      -0.805278      1.106602      8.764479
  H      -2.473469      0.506831      8.647515
  H      -0.714668      4.766982      6.065159
  H      -0.398729      3.041805      5.865868
  H      -1.823241      4.495933      8.142675
  H      -0.405144      3.444699      8.226416
  H      -5.416227      3.788145      8.398061
  H      -4.057429      4.485787      7.501125
  H      -3.949787      1.862845      9.090746
  H      -3.350244      3.430002      9.666445
  C      -4.944944     -3.763801      8.635009
  C      -6.135820     -3.732563      7.674442
  C      -5.690605     -3.620691      6.250261
  C      -5.595523     -4.713470      5.381074
  C      -5.267757     -4.531293      4.038725
  C      -5.052007     -3.250412      3.535126
  C      -5.090314     -2.161808      4.413324
  C      -4.942028     -0.777842      3.885379
  O      -5.371485     -0.386446      2.819041
  N      -4.293570      0.065010      4.817777
  C      -3.239986     -0.359694      5.507791
  C      -5.390936     -2.355908      5.753507
  C      -1.867383      8.114962     -0.007450
  C      -1.751798      8.280456      1.506171
  C      -3.041346      7.988156      2.219658
  C      -3.983618      8.996643      2.450448
  C      -5.213493      8.706265      3.038703
  C      -5.523798      7.402822      3.403206
  C      -4.580109      6.381992      3.214271
  C      -5.004930      4.995049      3.595426
  O      -6.127643      4.574672      3.354177
  N      -4.090263      4.218569      4.302703
  C      -2.954211      4.650586      4.882209
  C      -3.354819      6.686661      2.621767
  C     -10.499343     -2.716207      5.768451
  C      -9.071768     -2.764977      5.235769
  C      -8.759734     -1.613877      4.317471
  C      -9.028020     -1.680375      2.945026
  C      -8.831168     -0.565374      2.134016
  C      -8.387770      0.638640      2.669415
  C      -8.054701      0.707540      4.018810
  C      -7.595471      1.978040      4.706797
  O      -8.385370      2.902574      4.872001
  N      -6.320951      1.885271      5.236758
  C      -6.083812      2.536371      6.375593
  C      -8.239242     -0.421176      4.820999
  H      -4.299393     -4.628125      8.439365
  H      -4.326175     -2.860950      8.507203
  H      -5.264251     -3.809628      9.681587
  H      -6.779006     -4.614732      7.792063
  H      -6.776768     -2.871060      7.908503
  H      -5.829591     -5.711577      5.747615
  H      -5.216913     -5.393325      3.376662
  H      -4.887211     -3.084125      2.472972
  H      -2.972099     -1.409311      5.703629
  H      -5.459386     -1.480919      6.400467
  H      -0.914438      8.330883     -0.502136
  H      -2.163289      7.092573     -0.271325
  H      -2.624999      8.792225     -0.419091
  H      -0.965202      7.613273      1.887831
  H      -1.433453      9.305656      1.740832
  H      -3.750589     10.019271      2.158623
  H      -5.934767      9.503436      3.205427
  H      -6.488093      7.153176      3.839885
  H      -2.609655      5.690062      4.942469
  H      -2.634875      5.891353      2.429274
  H     -11.231370     -2.744448      4.952578
  H     -10.675183     -1.791637      6.332391
  H     -10.704279     -3.561448      6.434885
  H      -8.908648     -3.710039      4.696509
  H      -8.364105     -2.783262      6.078759
  H      -9.408464     -2.606488      2.517974
  H      -9.043955     -0.631870      1.068518
  H      -8.251626      1.503683      2.020753
  H      -6.884415      2.813036      7.081451
  H      -7.987021     -0.368745      5.881692
  N      -2.963257      1.893924      3.163038
  N      -2.510276      1.887138      2.136541
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.357151553586
  N      -2.526324      0.683270      5.885269
  Mo     -3.813280      2.157185      4.976438
  N      -4.817695      2.724378      6.711263
  C      -4.488061      3.549031      7.866217
  C      -3.507845      2.829649      8.774489
  N      -2.274261      2.493462      8.087741
  C      -1.731070      1.162274      8.176991
  C      -1.411839      0.568225      6.791881
  C      -1.390724      3.578309      7.749695
  C      -1.144919      3.767105      6.234026
  N      -2.341222      3.641258      5.440080
  H      -0.524790      1.065128      6.378916
  H      -1.176410     -0.506507      6.889258
  H      -0.803986      1.120900      8.782422
  H      -2.472397      0.521429      8.669838
  H      -0.716984      4.770746      6.066077
  H      -0.400241      3.045344      5.872622
  H      -1.820890      4.507265      8.146443
  H      -0.403404      3.455855      8.231338
  H      -5.413497      3.801593      8.408872
  H      -4.054831      4.498949      7.511299
  H      -3.946173      1.880590      9.108857
  H      -3.343324      3.448560      9.678410
  C      -4.951133     -3.807588      8.611992
  C      -6.140531     -3.765679      7.650554
  C      -5.687922     -3.642935      6.230707
  C      -5.587676     -4.727252      5.351920
  C      -5.251896     -4.531941      4.013815
  C      -5.035006     -3.246117      3.523859
  C      -5.079861     -2.165829      4.412237
  C      -4.931417     -0.777808      3.895187
  O      -5.355927     -0.379402      2.829819
  N      -4.291112      0.062030      4.837855
  C      -3.238378     -0.359834      5.531167
  C      -5.386468     -2.373403      5.748155
  C      -1.881448      8.095907     -0.022044
  C      -1.764631      8.269666      1.490251
  C      -3.052360      7.977800      2.206835
  C      -3.996223      8.985282      2.434904
  C      -5.224524      8.694824      3.026075
  C      -5.531630      7.392350      3.396090
  C      -4.586151      6.372585      3.210099
  C      -5.009237      4.986809      3.597597
  O      -6.132167      4.565019      3.360949
  N      -4.091886      4.214144      4.306235
  C      -2.956793      4.648733      4.884626
  C      -3.362641      6.677437      2.614667
  C     -10.507624     -2.685342      5.772655
  C      -9.080247     -2.744101      5.241508
  C      -8.759622     -1.595781      4.322732
  C      -9.025329     -1.662317      2.949855
  C      -8.821478     -0.549109      2.138466
  C      -8.373130      0.653062      2.673261
  C      -8.041708      0.721713      4.022800
  C      -7.578949      1.990706      4.711984
  O      -8.368727      2.913790      4.883160
  N      -6.304727      1.895732      5.242881
  C      -6.075036      2.547277      6.383864
  C      -8.233822     -0.405199      4.825771
  H      -4.308090     -4.672427      8.411110
  H      -4.329192     -2.906100      8.489948
  H      -5.270951     -3.859360      9.657974
  H      -6.787025     -4.646094      7.759555
  H      -6.780259     -2.904593      7.888889
  H      -5.823214     -5.728836      5.707428
  H      -5.195686     -5.387558      3.344111
  H      -4.865103     -3.070154      2.464168
  H      -2.969102     -1.408451      5.730242
  H      -5.457560     -1.504699      6.403102
  H      -0.929705      8.311385     -0.518893
  H      -2.175271      7.071605     -0.280288
  H      -2.640998      8.769067     -0.436519
  H      -0.975798      7.606781      1.874588
  H      -1.448702      9.296776      1.719303
  H      -3.765641     10.007035      2.138668
  H      -5.947027      9.491159      3.190626
  H      -6.494726      7.142483      3.835000
  H      -2.612609      5.688509      4.941569
  H      -2.641254      5.883073      2.424304
  H     -11.239232     -2.709231      4.956435
  H     -10.677905     -1.759366      6.335786
  H     -10.718859     -3.528534      6.439458
  H      -8.922835     -3.690475      4.702951
  H      -8.373569     -2.767552      6.085260
  H      -9.409947     -2.586631      2.523077
  H      -9.032820     -0.615479      1.072791
  H      -8.231633      1.516238      2.023341
  H      -6.879094      2.819483      7.087261
  H      -7.983992     -0.353028      5.886971
  N      -2.961647      1.883021      3.179500
  N      -2.508341      1.874769      2.153388
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.357352731147
  N      -2.527272      0.684046      5.902821
  Mo     -3.814147      2.155058      4.989582
  N      -4.810863      2.732517      6.726030
  C      -4.481764      3.559661      7.879395
  C      -3.500899      2.841976      8.787472
  N      -2.270510      2.501489      8.096986
  C      -1.727910      1.170275      8.191418
  C      -1.412038      0.571180      6.807853
  C      -1.386857      3.584652      7.753749
  C      -1.144869      3.768960      6.237113
  N      -2.342701      3.641094      5.445685
  H      -0.525118      1.065990      6.392113
  H      -1.178234     -0.503518      6.907005
  H      -0.799906      1.130495      8.795330
  H      -2.468915      0.532157      8.688110
  H      -0.717310      4.772063      6.065087
  H      -0.400867      3.046384      5.875925
  H      -1.815063      4.515010      8.149123
  H      -0.398530      3.462733      8.233204
  H      -5.407670      3.812265      8.421143
  H      -4.049799      4.509197      7.521857
  H      -3.939428      1.894319      9.125380
  H      -3.332644      3.462608      9.689442
  C      -4.959196     -3.837900      8.598520
  C      -6.146609     -3.788265      7.635549
  C      -5.687629     -3.658351      6.219160
  C      -5.583009     -4.736646      5.333767
  C      -5.240495     -4.532077      3.999037
  C      -5.022712     -3.242838      3.518765
  C      -5.073034     -2.168501      4.414239
  C      -4.924692     -0.777519      3.905298
  O      -5.345541     -0.373457      2.840909
  N      -4.290522      0.059447      4.856170
  C      -3.238003     -0.360352      5.551328
  C      -5.384608     -2.385690      5.746778
  C      -1.897629      8.077991     -0.035894
  C      -1.778285      8.259193      1.475063
  C      -3.063800      7.968098      2.195615
  C      -4.008636      8.974915      2.422053
  C      -5.235043      8.684744      3.017004
  C      -5.539250      7.383261      3.392343
  C      -4.592586      6.364223      3.208168
  C      -5.014009      4.979618      3.601812
  O      -6.137338      4.556675      3.370112
  N      -4.093748      4.210228      4.310815
  C      -2.958728      4.646524      4.887118
  C      -3.371151      6.668875      2.608945
  C     -10.510436     -2.665385      5.766195
  C      -9.083606     -2.729904      5.235166
  C      -8.756878     -1.580411      4.320087
  C      -9.021476     -1.642437      2.946868
  C      -8.812953     -0.527996      2.138813
  C      -8.360559      0.670924      2.676799
  C      -8.029458      0.735167      4.026424
  C      -7.564003      2.001578      4.719389
  O      -8.354214      2.922439      4.898213
  N      -6.289589      1.904976      5.250160
  C      -6.066228      2.555955      6.393621
  C      -8.226777     -0.393006      4.826501
  H      -4.318113     -4.703430      8.394948
  H      -4.334636     -2.937678      8.480513
  H      -5.280211     -3.893172      9.643815
  H      -6.795994     -4.666905      7.738222
  H      -6.785218     -2.927119      7.876176
  H      -5.819776     -5.740611      5.681257
  H      -5.179765     -5.383162      3.324144
  H      -4.848520     -3.060206      2.460982
  H      -2.967705     -1.408220      5.752751
  H      -5.457893     -1.521428      6.407205
  H      -0.947365      8.292790     -0.535566
  H      -2.190076      7.052065     -0.288766
  H      -2.659119      8.747637     -0.452220
  H      -0.987270      7.599985      1.861076
  H      -1.464052      9.287916      1.698745
  H      -3.780281      9.995788      2.121578
  H      -5.958304      9.480511      3.180229
  H      -6.500919      7.133482      3.834172
  H      -2.614371      5.686401      4.940930
  H      -2.648843      5.875172      2.419869
  H     -11.242202     -2.682896      4.950101
  H     -10.676097     -1.740448      6.332223
  H     -10.726134     -3.509406      6.430288
  H      -8.930906     -3.675255      4.693554
  H      -8.377221     -2.760563      6.078905
  H      -9.409498     -2.563951      2.517500
  H      -9.023907     -0.590754      1.072946
  H      -8.215516      1.534733      2.028578
  H      -6.872938      2.823609      7.095496
  H      -7.978199     -0.344514      5.888108
  N      -2.962604      1.873285      3.193878
  N      -2.509973      1.863677      2.167665
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.357964846142
  N      -2.541830      0.680586      5.920190
  Mo     -3.833068      2.148677      5.007545
  N      -4.799177      2.743010      6.757804
  C      -4.467477      3.570837      7.909789
  C      -3.478385      2.854404      8.807621
  N      -2.260103      2.508420      8.098124
  C      -1.716933      1.177648      8.197837
  C      -1.417513      0.570412      6.814570
  C      -1.378092      3.588894      7.741849
  C      -1.155023      3.768327      6.222188
  N      -2.361500      3.638117      5.443953
  H      -0.533957      1.061806      6.387721
  H      -1.185170     -0.504299      6.914199
  H      -0.782934      1.141553      8.792054
  H      -2.453103      0.543773      8.706587
  H      -0.729911      4.770858      6.041105
  H      -0.414695      3.045417      5.854153
  H      -1.798669      4.521048      8.140624
  H      -0.384485      3.465769      8.209265
  H      -5.392291      3.819005      8.455260
  H      -4.042632      4.522062      7.548237
  H      -3.913250      1.907703      9.152493
  H      -3.296343      3.475289      9.706497
  C      -5.010379     -3.860223      8.603871
  C      -6.175439     -3.816980      7.614573
  C      -5.684936     -3.681934      6.209488
  C      -5.544764     -4.757847      5.326430
  C      -5.172875     -4.547918      4.000816
  C      -4.964381     -3.255533      3.525091
  C      -5.052186     -2.182473      4.419226
  C      -4.917206     -0.788531      3.914121
  O      -5.324724     -0.386485      2.844489
  N      -4.305926      0.052467      4.878961
  C      -3.250750     -0.365564      5.572986
  C      -5.388895     -2.404924      5.744327
  C      -1.926345      8.040782     -0.052758
  C      -1.798538      8.231188      1.455669
  C      -3.080790      7.949428      2.184934
  C      -4.018852      8.961722      2.413651
  C      -5.242710      8.679853      3.017068
  C      -5.551161      7.381424      3.398196
  C      -4.610870      6.356779      3.211940
  C      -5.040150      4.976485      3.612699
  O      -6.167478      4.561168      3.389317
  N      -4.118164      4.202304      4.315685
  C      -2.981455      4.640299      4.883845
  C      -3.392275      6.653442      2.604455
  C     -10.494560     -2.639178      5.744925
  C      -9.071307     -2.705291      5.206954
  C      -8.742557     -1.547964      4.303456
  C      -9.011865     -1.594333      2.930757
  C      -8.803948     -0.471548      2.135215
  C      -8.345541      0.719437      2.684278
  C      -8.007973      0.767852      4.032437
  C      -7.541814      2.026022      4.741025
  O      -8.337924      2.935270      4.945816
  N      -6.266536      1.927994      5.270883
  C      -6.052680      2.569633      6.423823
  C      -8.207018     -0.367908      4.820706
  H      -4.360739     -4.722731      8.416791
  H      -4.387394     -2.958001      8.497522
  H      -5.353483     -3.914696      9.641792
  H      -6.822742     -4.698544      7.701828
  H      -6.824468     -2.960066      7.840645
  H      -5.775259     -5.765058      5.667594
  H      -5.081841     -5.398062      3.328624
  H      -4.768793     -3.071629      2.471474
  H      -2.977128     -1.412332      5.774758
  H      -5.486569     -1.541650      6.402493
  H      -0.978058      8.247970     -0.558587
  H      -2.224692      7.014923     -0.297695
  H      -2.686744      8.710753     -0.469796
  H      -1.007743      7.572122      1.841940
  H      -1.479384      9.259821      1.671545
  H      -3.787048      9.980038      2.108468
  H      -5.960535      9.479743      3.182096
  H      -6.511236      7.138025      3.846338
  H      -2.635856      5.680063      4.931607
  H      -2.674815      5.856095      2.413660
  H     -11.230558     -2.644307      4.932875
  H     -10.653242     -1.719869      6.321519
  H     -10.711469     -3.488713      6.400929
  H      -8.925664     -3.645203      4.654249
  H      -8.361535     -2.750616      6.046834
  H      -9.404875     -2.509287      2.492986
  H      -9.019934     -0.521461      1.069964
  H      -8.201188      1.589067      2.043954
  H      -6.861234      2.820039      7.129319
  H      -7.956330     -0.331896      5.882145
  N      -2.987534      1.854390      3.211598
  N      -2.539769      1.844889      2.183545
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.315534137106
  N      -2.549547      0.677170      5.917573
  Mo     -3.843525      2.146221      5.009392
  N      -4.796228      2.743258      6.767023
  C      -4.462166      3.569576      7.919290
  C      -3.468267      2.852613      8.810658
  N      -2.255187      2.506467      8.092203
  C      -1.711381      1.175982      8.190853
  C      -1.419942      0.567412      6.806602
  C      -1.374289      3.586400      7.731461
  C      -1.160099      3.765963      6.210706
  N      -2.370826      3.635899      5.439024
  H      -0.538554      1.058362      6.374729
  H      -1.187129     -0.507035      6.905847
  H      -0.774236      1.140919      8.779985
  H      -2.444625      0.542605      8.704317
  H      -0.736015      4.768454      6.027023
  H      -0.421783      3.043240      5.838240
  H      -1.791552      4.518689      8.133253
  H      -0.378140      3.462192      8.192964
  H      -5.385712      3.815046      8.468075
  H      -4.040777      4.522113      7.557160
  H      -3.900690      1.905464      9.157267
  H      -3.280409      3.472397      9.709044
  C      -5.027743     -3.852580      8.618517
  C      -6.184595     -3.815510      7.619205
  C      -5.684961     -3.683181      6.216673
  C      -5.532679     -4.761944      5.339109
  C      -5.152813     -4.555861      4.015176
  C      -4.949350     -3.264429      3.534627
  C      -5.049647     -2.188040      4.423257
  C      -4.921081     -0.794724      3.914281
  O      -5.326934     -0.396755      2.842649
  N      -4.316322      0.050228      4.880288
  C      -3.258878     -0.368875      5.571148
  C      -5.393091     -2.406354      5.747566
  C      -1.937609      8.032716     -0.055016
  C      -1.803897      8.222593      1.452769
  C      -3.084585      7.945753      2.186461
  C      -4.017289      8.961851      2.419729
  C      -5.240018      8.684671      3.027394
  C      -5.552693      7.387242      3.408135
  C      -4.617583      6.358662      3.217372
  C      -5.052331      4.979990      3.618016
  O      -6.182248      4.570455      3.397684
  N      -4.131036      4.200420      4.316359
  C      -2.992734      4.637767      4.880614
  C      -3.400177      6.650750      2.605712
  C     -10.489054     -2.636011      5.726452
  C      -9.064719     -2.700599      5.191835
  C      -8.733604     -1.540828      4.292884
  C      -8.999541     -1.582451      2.919458
  C      -8.790430     -0.456621      2.128826
  C      -8.333587      0.732347      2.683285
  C      -7.998882      0.775728      4.032173
  C      -7.537041      2.031087      4.748503
  O      -8.336600      2.935534      4.959867
  N      -6.262433      1.933627      5.280126
  C      -6.050118      2.571016      6.436417
  C      -8.199697     -0.362728      4.815601
  H      -4.374649     -4.714278      8.440361
  H      -4.405443     -2.949898      8.514538
  H      -5.379350     -3.903811      9.653652
  H      -6.830213     -4.698711      7.704088
  H      -6.837704     -2.959801      7.837559
  H      -5.759554     -5.768938      5.683026
  H      -5.051628     -5.408599      3.347868
  H      -4.747803     -3.084575      2.481491
  H      -2.984378     -1.415661      5.771234
  H      -5.499037     -1.540505      6.400948
  H      -0.990285      8.235917     -0.564052
  H      -2.241073      7.008207     -0.298976
  H      -2.696562      8.705731     -0.469571
  H      -1.014272      7.560635      1.836363
  H      -1.480020      9.249878      1.667710
  H      -3.782146      9.979376      2.114809
  H      -5.953619      9.487480      3.195978
  H      -6.512132      7.147549      3.859447
  H      -2.646262      5.677309      4.927025
  H      -2.686811      5.850688      2.411337
  H     -11.223227     -2.638869      4.912853
  H     -10.649264     -1.718440      6.305254
  H     -10.707498     -3.487286      6.379519
  H      -8.917676     -3.638834      4.636711
  H      -8.357055     -2.748817      6.033149
  H      -9.391452     -2.495744      2.477523
  H      -9.004211     -0.502514      1.063029
  H      -8.188411      1.604243      2.046301
  H      -6.857945      2.814873      7.144825
  H      -7.952156     -0.330560      5.877854
  N      -3.002596      1.850069      3.211807
  N      -2.557859      1.841570      2.182533
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.358654383368
  N      -2.578447      0.667584      5.909185
  Mo     -3.880838      2.139490      5.014772
  N      -4.789955      2.744441      6.796055
  C      -4.449094      3.565712      7.949578
  C      -3.439493      2.847504      8.819624
  N      -2.243840      2.501586      8.071976
  C      -1.697151      1.172473      8.167624
  C      -1.431515      0.559517      6.780587
  C      -1.366777      3.580091      7.697475
  C      -1.181470      3.760543      6.173634
  N      -2.405754      3.630491      5.423470
  H      -0.557598      1.049337      6.332379
  H      -1.196585     -0.513897      6.878471
  H      -0.750013      1.141634      8.740126
  H      -2.420284      0.540405      8.696415
  H      -0.761336      4.763099      5.981533
  H      -0.449543      3.038871      5.786699
  H      -1.773275      4.512562      8.109265
  H      -0.362731      3.452248      8.139792
  H      -5.368766      3.801592      8.508834
  H      -4.039699      4.522834      7.585943
  H      -3.863313      1.898607      9.171674
  H      -3.232949      3.463657      9.716188
  C      -5.082041     -3.830765      8.664060
  C      -6.209686     -3.816470      7.630829
  C      -5.679322     -3.689617      6.237550
  C      -5.481592     -4.776145      5.378822
  C      -5.073889     -4.580601      4.061665
  C      -4.890884     -3.291983      3.565367
  C      -5.038429     -2.205900      4.434808
  C      -4.934352     -0.814546      3.913060
  O      -5.333985     -0.430836      2.834412
  N      -4.352733      0.044194      4.882799
  C      -3.288257     -0.378339      5.563966
  C      -5.405751     -2.412400      5.755593
  C      -1.961248      8.000518     -0.058768
  C      -1.813029      8.189897      1.447002
  C      -3.091067      7.931307      2.191226
  C      -4.005493      8.960966      2.435539
  C      -5.226363      8.701139      3.053817
  C      -5.555480      7.407909      3.433784
  C      -4.638261      6.365345      3.231946
  C      -5.093465      4.993066      3.632456
  O      -6.231356      4.603382      3.419510
  N      -4.176715      4.195358      4.317652
  C      -3.034012      4.631043      4.869947
  C      -3.422933      6.640445      2.609825
  C     -10.460978     -2.632241      5.676011
  C      -9.037593     -2.687106      5.140178
  C      -8.708582     -1.515579      4.257873
  C      -8.976816     -1.536363      2.884699
  C      -8.772310     -0.397488      2.112784
  C      -8.316017      0.782745      2.685154
  C      -7.978090      0.804723      4.033262
  C      -7.527492      2.049007      4.775423
  O      -8.337583      2.936803      5.012120
  N      -6.254327      1.952483      5.310627
  C      -6.045347      2.574657      6.478143
  C      -8.176198     -0.345625      4.798110
  H      -4.415236     -4.687217      8.515547
  H      -4.464918     -2.924560      8.569910
  H      -5.462896     -3.873864      9.688785
  H      -6.846672     -4.707353      7.706438
  H      -6.878695     -2.967376      7.823883
  H      -5.692790     -5.783108      5.731586
  H      -4.934436     -5.440686      3.411400
  H      -4.667311     -3.124451      2.514855
  H      -3.010660     -1.425086      5.758328
  H      -5.543188     -1.539183      6.392692
  H      -1.015355      8.189008     -0.575315
  H      -2.281807      6.980740     -0.299408
  H      -2.713120      8.683874     -0.468496
  H      -1.029353      7.518073      1.825167
  H      -1.473274      9.212431      1.658886
  H      -3.757300      9.975172      2.131193
  H      -5.925440      9.514351      3.231157
  H      -6.514201      7.181981      3.892980
  H      -2.684894      5.669909      4.911710
  H      -2.723432      5.830692      2.406753
  H     -11.196083     -2.626166      4.863683
  H     -10.623156     -1.722918      6.266649
  H     -10.677219     -3.491899      6.318112
  H      -8.888825     -3.617402      4.572499
  H      -8.329690     -2.746517      5.979813
  H      -9.368616     -2.442617      2.429359
  H      -8.989220     -0.426120      1.047312
  H      -8.175414      1.664745      2.061435
  H      -6.849603      2.795298      7.197454
  H      -7.924714     -0.330977      5.861610
  N      -3.052952      1.837555      3.213199
  N      -2.616795      1.832355      2.180306
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.358907784242
  N      -2.578907      0.678487      5.940350
  Mo     -3.878735      2.144323      5.033740
  N      -4.786959      2.762363      6.813259
  C      -4.449709      3.589479      7.963701
  C      -3.440449      2.876379      8.838023
  N      -2.246238      2.524754      8.090794
  C      -1.699295      1.196201      8.196303
  C      -1.433621      0.574873      6.813080
  C      -1.368805      3.601411      7.711613
  C      -1.183588      3.774603      6.187131
  N      -2.407489      3.639756      5.436933
  H      -0.559205      1.062101      6.362888
  H      -1.199781     -0.497883      6.915367
  H      -0.752549      1.169031      8.769470
  H      -2.422775      0.567825      8.728912
  H      -0.764265      4.776504      5.989920
  H      -0.450859      3.051838      5.803648
  H      -1.775053      4.535827      8.119120
  H      -0.364963      3.475427      8.154757
  H      -5.371156      3.825908      8.519765
  H      -4.042141      4.545609      7.595445
  H      -3.864710      1.929839      9.195750
  H      -3.232567      3.497159      9.731046
  C      -5.076871     -3.909305      8.618681
  C      -6.206160     -3.873419      7.589064
  C      -5.671649     -3.721498      6.201153
  C      -5.467963     -4.792190      5.324610
  C      -5.052631     -4.572560      4.014309
  C      -4.869455     -3.275179      3.542460
  C      -5.025475     -2.204173      4.429571
  C      -4.919778     -0.805889      3.926281
  O      -5.315442     -0.410939      2.850345
  N      -4.347049      0.048320      4.907320
  C      -3.284741     -0.370241      5.595831
  C      -5.398861     -2.434975      5.743932
  C      -1.961287      7.969835     -0.079546
  C      -1.815547      8.173368      1.424414
  C      -3.093833      7.918424      2.169304
  C      -4.010184      8.948302      2.404838
  C      -5.231067      8.691109      3.023991
  C      -5.558260      7.400319      3.413448
  C      -4.639051      6.357780      3.220530
  C      -5.093177      4.987938      3.630740
  O      -6.230166      4.595287      3.418849
  N      -4.175809      4.196649      4.322962
  C      -3.035421      4.636286      4.875423
  C      -3.423866      6.630295      2.597424
  C     -10.484280     -2.604459      5.692514
  C      -9.060699     -2.670526      5.159154
  C      -8.721888     -1.501968      4.276319
  C      -8.990378     -1.521544      2.903152
  C      -8.778270     -0.384575      2.130642
  C      -8.313336      0.792581      2.701989
  C      -7.974679      0.813076      4.049776
  C      -7.518326      2.055753      4.791288
  O      -8.326758      2.943713      5.032314
  N      -6.244422      1.959585      5.325388
  C      -6.040441      2.588554      6.491062
  C      -8.180952     -0.335371      4.815578
  H      -4.412933     -4.765013      8.454301
  H      -4.457724     -3.003697      8.536342
  H      -5.454712     -3.968248      9.643634
  H      -6.845688     -4.763071      7.649056
  H      -6.873528     -3.026663      7.797046
  H      -5.678609     -5.805617      5.658414
  H      -4.906537     -5.420666      3.350044
  H      -4.638944     -3.089762      2.496490
  H      -3.005478     -1.415574      5.794809
  H      -5.539797     -1.573616      6.396149
  H      -1.015143      8.155446     -0.596495
  H      -2.279472      6.947333     -0.311286
  H      -2.713909      8.647725     -0.496707
  H      -1.030656      7.507152      1.809809
  H      -1.478542      9.198513      1.627578
  H      -3.763423      9.960473      2.092971
  H      -5.931593      9.504433      3.194497
  H      -6.517000      7.176281      3.873362
  H      -2.686918      5.675572      4.912001
  H      -2.722634      5.820454      2.401117
  H     -11.218194     -2.593759      4.879264
  H     -10.640773     -1.693443      6.281950
  H     -10.707913     -3.461708      6.335149
  H      -8.917742     -3.602349      4.592526
  H      -8.354923     -2.735178      6.000322
  H      -9.389045     -2.425041      2.448542
  H      -8.996007     -0.412217      1.065386
  H      -8.167208      1.673039      2.077422
  H      -6.846838      2.806250      7.208608
  H      -7.929365     -0.321823      5.879168
  N      -3.043049      1.832662      3.237787
  N      -2.603085      1.823979      2.206653
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.359034783358
  N      -2.578088      0.686271      5.962070
  Mo     -3.875711      2.148169      5.047281
  N      -4.784570      2.774621      6.824607
  C      -4.449246      3.605717      7.972766
  C      -3.440845      2.895651      8.850540
  N      -2.247057      2.539701      8.104593
  C      -1.700763      1.211053      8.216491
  C      -1.434628      0.584405      6.835768
  C      -1.368844      3.614853      7.722600
  C      -1.182884      3.783199      6.197676
  N      -2.406314      3.645873      5.446896
  H      -0.559367      1.069424      6.384753
  H      -1.202297     -0.488351      6.940221
  H      -0.754580      1.185375      8.790574
  H      -2.425231      0.585529      8.751071
  H      -0.763475      4.784442      5.997325
  H      -0.449840      3.059299      5.816870
  H      -1.774817      4.550729      8.126975
  H      -0.365388      3.489780      8.166797
  H      -5.371692      3.843296      8.526662
  H      -4.042100      4.560809      7.601352
  H      -3.866097      1.950953      9.211903
  H      -3.232400      3.519562      9.741234
  C      -5.070073     -3.959245      8.587986
  C      -6.203069     -3.907940      7.564338
  C      -5.668625     -3.739642      6.179267
  C      -5.464484     -4.799688      5.290307
  C      -5.046663     -4.564280      3.984008
  C      -4.862243     -3.261462      3.528676
  C      -5.020174     -2.200699      4.428170
  C      -4.911760     -0.798116      3.937354
  O      -5.305802     -0.394980      2.863912
  N      -4.342578      0.051964      4.925187
  C      -3.281925     -0.364085      5.618565
  C      -5.395324     -2.447499      5.738598
  C      -1.962671      7.949462     -0.094698
  C      -1.818102      8.162861      1.407907
  C      -3.096148      7.909888      2.153799
  C      -4.014318      8.939429      2.383384
  C      -5.234866      8.683527      3.003636
  C      -5.559885      7.394367      3.400078
  C      -4.638799      6.352363      3.213214
  C      -5.091131      4.984051      3.630583
  O      -6.227395      4.588626      3.420110
  N      -4.172812      4.197999      4.327719
  C      -3.033618      4.640008      4.880089
  C      -3.424052      6.623595      2.588907
  C     -10.497377     -2.591810      5.699521
  C      -9.074038     -2.663669      5.166594
  C      -8.729840     -1.495040      4.285549
  C      -8.999552     -1.511593      2.912551
  C      -8.783385     -0.374661      2.141259
  C      -8.312852      0.799690      2.713455
  C      -7.972781      0.817396      4.060862
  C      -7.512252      2.058866      4.802170
  O      -8.319529      2.946928      5.046380
  N      -6.237368      1.963664      5.334686
  C      -6.036726      2.597645      6.498846
  C      -8.183278     -0.331207      4.825751
  H      -4.409089     -4.814687      8.410982
  H      -4.449642     -3.054249      8.511438
  H      -5.443029     -4.028711      9.614021
  H      -6.845050     -4.795867      7.615429
  H      -6.867993     -3.062293      7.784128
  H      -5.675656     -5.817015      5.611545
  H      -4.899088     -5.404240      3.309852
  H      -4.629145     -3.064169      2.485449
  H      -3.002030     -1.408548      5.820907
  H      -5.536029     -1.594258      6.401418
  H      -1.016656      8.133571     -0.612335
  H      -2.278786      6.924941     -0.320103
  H      -2.716345      8.623162     -0.516625
  H      -1.031930      7.500887      1.797926
  H      -1.483372      9.189938      1.604827
  H      -3.769225      9.950243      2.066000
  H      -5.936800      9.496552      3.169482
  H      -6.518356      7.171208      3.860900
  H      -2.685213      5.679449      4.913143
  H      -2.721298      5.814022      2.397166
  H     -11.231053     -2.576495      4.886182
  H     -10.649934     -1.681020      6.290278
  H     -10.725164     -3.448934      6.340789
  H      -8.935035     -3.595208      4.598537
  H      -8.369021     -2.733376      6.008107
  H      -9.402684     -2.412695      2.457243
  H      -9.002370     -0.400073      1.076240
  H      -8.163831      1.680144      2.089595
  H      -6.844639      2.814268      7.214870
  H      -7.930750     -0.319980      5.889201
  N      -3.035376      1.829927      3.254858
  N      -2.593057      1.818477      2.224839
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.359169516557
  N      -2.577642      0.692818      5.982438
  Mo     -3.873594      2.151470      5.061496
  N      -4.780568      2.785936      6.837839
  C      -4.445556      3.620337      7.983681
  C      -3.437183      2.912521      8.863358
  N      -2.244806      2.552108      8.117011
  C      -1.699614      1.223007      8.234164
  C      -1.435008      0.591447      6.855379
  C      -1.365747      3.625526      7.731500
  C      -1.180900      3.789529      6.205887
  N      -2.404908      3.650663      5.455987
  H      -0.559194      1.073888      6.402590
  H      -1.204636     -0.481708      6.960848
  H      -0.753316      1.198072      8.808010
  H      -2.424780      0.600556      8.771334
  H      -0.761139      4.789949      6.002194
  H      -0.448399      3.064238      5.826607
  H      -1.770452      4.562911      8.133602
  H      -0.362184      3.500679      8.175440
  H      -5.368257      3.859178      8.536595
  H      -4.038885      4.574383      7.609065
  H      -3.863328      1.969672      9.228435
  H      -3.226855      3.539069      9.751740
  C      -5.066048     -4.000230      8.564958
  C      -6.202076     -3.935621      7.546709
  C      -5.667890     -3.753468      6.164095
  C      -5.463603     -4.804462      5.264768
  C      -5.043827     -4.555869      3.961951
  C      -4.858346     -3.248686      3.520481
  C      -5.017671     -2.196602      4.430327
  C      -4.906967     -0.790488      3.950125
  O      -5.300265     -0.379874      2.879297
  N      -4.340080      0.055302      4.943863
  C      -3.280383     -0.358702      5.640704
  C      -5.394065     -2.456830      5.737360
  C      -1.969384      7.928378     -0.110579
  C      -1.824034      8.151450      1.390444
  C      -3.100984      7.900807      2.138917
  C      -4.020345      8.930261      2.363816
  C      -5.239857      8.676004      2.986679
  C      -5.562629      7.388585      3.390378
  C      -4.640248      6.346861      3.208293
  C      -5.090704      4.980225      3.633241
  O      -6.226634      4.582430      3.425593
  N      -4.170793      4.199054      4.333975
  C      -3.031882      4.642823      4.884868
  C      -3.426635      6.616460      2.581290
  C     -10.506175     -2.584980      5.694897
  C      -9.082985     -2.659853      5.162317
  C      -8.734116     -1.488119      4.286919
  C      -9.004978     -1.497699      2.914070
  C      -8.785475     -0.358442      2.147427
  C      -8.310102      0.811600      2.723989
  C      -7.968690      0.822863      4.071088
  C      -7.504756      2.061865      4.814898
  O      -8.311447      2.949042      5.063939
  N      -6.228771      1.967896      5.345727
  C      -6.031589      2.605867      6.509074
  C      -8.182731     -0.328281      4.831703
  H      -4.407776     -4.855468      8.377350
  H      -4.444548     -3.095817      8.493013
  H      -5.434786     -4.078428      9.591841
  H      -6.846432     -4.821706      7.590360
  H      -6.864566     -3.090831      7.776724
  H      -5.675246     -5.824932      5.575409
  H      -4.895107     -5.388919      3.279580
  H      -4.623113     -3.041617      2.479623
  H      -3.000039     -1.402443      5.845855
  H      -5.534256     -1.610496      6.409053
  H      -1.024089      8.110712     -0.630073
  H      -2.284045      6.902005     -0.329329
  H      -2.724417      8.598143     -0.536231
  H      -1.036312      7.493454      1.784008
  H      -1.491002      9.180287      1.580779
  H      -3.776985      9.939634      2.040712
  H      -5.942721      9.488921      3.148833
  H      -6.520322      7.166585      3.853291
  H      -2.683067      5.682247      4.914163
  H      -2.722866      5.806965      2.393150
  H     -11.239511     -2.562952      4.881456
  H     -10.655541     -1.676472      6.289909
  H     -10.737558     -3.444201      6.331984
  H      -8.947174     -3.589131      4.589825
  H      -8.378774     -2.736822      6.003918
  H      -9.411936     -2.395293      2.455366
  H      -9.005626     -0.378571      1.082571
  H      -8.158695      1.693956      2.103429
  H      -6.840754      2.820780      7.224060
  H      -7.929349     -0.322406      5.895044
  N      -3.031008      1.826626      3.271512
  N      -2.587635      1.812414      2.242053
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.359393434671
  N      -2.579345      0.698176      5.998969
  Mo     -3.874561      2.154813      5.075015
  N      -4.776034      2.795560      6.853274
  C      -4.439596      3.631994      7.997142
  C      -3.429027      2.925868      8.875782
  N      -2.239680      2.561999      8.125912
  C      -1.695214      1.232497      8.246401
  C      -1.435298      0.596603      6.868728
  C      -1.360276      3.633900      7.736219
  C      -1.179795      3.795018      6.209670
  N      -2.406017      3.655230      5.463216
  H      -0.559961      1.076627      6.412309
  H      -1.206326     -0.476989      6.974336
  H      -0.747513      1.208292      8.817867
  H      -2.419751      0.612747      8.787499
  H      -0.760065      4.794747      6.002537
  H      -0.448690      3.068611      5.829719
  H      -1.762553      4.572470      8.137965
  H      -0.355699      3.508469      8.177625
  H      -5.361625      3.871057      8.551089
  H      -4.034650      4.585589      7.619552
  H      -3.854882      1.984413      9.244749
  H      -3.215004      3.554335      9.761909
  C      -5.073241     -4.030734      8.552227
  C      -6.206598     -3.957427      7.532482
  C      -5.667987     -3.763621      6.153411
  C      -5.456976     -4.807974      5.248103
  C      -5.031172     -4.549668      3.949410
  C      -4.846980     -3.239242      3.517632
  C      -5.014097     -2.193213      4.433375
  C      -4.903842     -0.784356      3.960744
  O      -5.295177     -0.368839      2.891085
  N      -4.341049      0.058778      4.959648
  C      -3.281327     -0.353995      5.658411
  C      -5.395814     -2.463242      5.736792
  C      -1.978588      7.904228     -0.126425
  C      -1.830421      8.136962      1.372757
  C      -3.105902      7.890970      2.125219
  C      -4.024248      8.921998      2.346711
  C      -5.242434      8.671593      2.973635
  C      -5.564892      7.386478      3.384728
  C      -4.643409      6.343349      3.206057
  C      -5.093935      4.979067      3.638574
  O      -6.230265      4.580712      3.434199
  N      -4.172905      4.200736      4.341202
  C      -3.033598      4.645763      4.889212
  C      -3.431183      6.609127      2.574964
  C     -10.509103     -2.586275      5.681361
  C      -9.086079     -2.659048      5.148354
  C      -8.735606     -1.480771      4.282415
  C      -9.009339     -1.478869      2.910114
  C      -8.789426     -0.334166      2.152092
  C      -8.310226      0.830063      2.736756
  C      -7.965888      0.830405      4.083153
  C      -7.499918      2.064948      4.833241
  O      -8.307083      2.949259      5.090644
  N      -6.222363      1.972688      5.361369
  C      -6.026878      2.612477      6.524918
  C      -8.180788     -0.326181      4.835478
  H      -4.415021     -4.884973      8.360085
  H      -4.451616     -3.126148      8.487153
  H      -5.443920     -4.115903      9.577816
  H      -6.851469     -4.843224      7.567551
  H      -6.869379     -3.114381      7.767815
  H      -5.667128     -5.831054      5.550938
  H      -4.876292     -5.377804      3.262498
  H      -4.606101     -3.025511      2.479407
  H      -3.000290     -1.397224      5.864797
  H      -5.540473     -1.621840      6.413682
  H      -1.034237      8.082931     -0.648818
  H      -2.293914      6.876585     -0.337978
  H      -2.734210      8.571334     -0.555108
  H      -1.041837      7.481686      1.769084
  H      -1.497097      9.166959      1.556011
  H      -3.781114      9.929501      2.017781
  H      -5.944486      9.485693      3.133121
  H      -6.521677      7.167400      3.850823
  H      -2.684128      5.685088      4.914621
  H      -2.728115      5.798457      2.389421
  H     -11.242469     -2.556841      4.868231
  H     -10.657303     -1.682289      6.283450
  H     -10.741727     -3.450080      6.311699
  H      -8.951433     -3.583915      4.568495
  H      -8.382222     -2.744082      5.989391
  H      -9.419221     -2.371919      2.445296
  H      -9.012064     -0.345411      1.087657
  H      -8.158610      1.716891      2.122689
  H      -6.835776      2.824040      7.241038
  H      -7.925727     -0.329063      5.898251
  N      -3.031699      1.824775      3.286486
  N      -2.588319      1.808365      2.257119
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.359600108360
  N      -2.582104      0.701035      6.006222
  Mo     -3.877322      2.157097      5.081662
  N      -4.774295      2.800235      6.862781
  C      -4.436949      3.637291      8.005878
  C      -3.423660      2.932609      8.882483
  N      -2.236767      2.568028      8.129096
  C      -1.691793      1.238925      8.250822
  C      -1.435846      0.600525      6.873665
  C      -1.357829      3.639451      7.736751
  C      -1.181322      3.799618      6.209674
  N      -2.409394      3.658785      5.466430
  H      -0.561643      1.079779      6.414119
  H      -1.206466     -0.472641      6.980257
  H      -0.742594      1.216155      8.819801
  H      -2.414731      0.620086      8.795088
  H      -0.762319      4.799238      6.000532
  H      -0.450998      3.073094      5.828340
  H      -1.758574      4.578360      8.139239
  H      -0.352207      3.513704      8.175650
  H      -5.358417      3.875229      8.561265
  H      -4.034296      4.591252      7.626802
  H      -3.848092      1.991467      9.253876
  H      -3.207052      3.562053      9.767280
  C      -5.083753     -4.046997      8.547174
  C      -6.211863     -3.970010      7.521885
  C      -5.666976     -3.769997      6.145906
  C      -5.446917     -4.811306      5.239279
  C      -5.014089     -4.548448      3.943854
  C      -4.832233     -3.236380      3.516127
  C      -5.009097     -2.192917      4.433018
  C      -4.900991     -0.782516      3.963723
  O      -5.289675     -0.365971      2.893450
  N      -4.343250      0.061030      4.965484
  C      -3.283155     -0.351538      5.665002
  C      -5.397329     -2.467418      5.733770
  C      -1.981532      7.887524     -0.134892
  C      -1.831634      8.126170      1.363134
  C      -3.106697      7.884752      2.117783
  C      -4.022956      8.918013      2.337291
  C      -5.240735      8.671611      2.966555
  C      -5.564894      7.388300      3.381876
  C      -4.645468      6.343020      3.205118
  C      -5.097936      4.980638      3.641675
  O      -6.234902      4.583364      3.438546
  N      -4.177278      4.202361      4.344946
  C      -3.037946      4.648232      4.891228
  C      -3.433649      6.604826      2.571705
  C     -10.509168     -2.589916      5.673984
  C      -9.086119     -2.658797      5.140673
  C      -8.736724     -1.475807      4.280966
  C      -9.013356     -1.466201      2.909303
  C      -8.795113     -0.317361      2.157310
  C      -8.314299      0.843330      2.747463
  C      -7.967168      0.836160      4.093123
  C      -7.500894      2.067311      4.848239
  O      -8.308786      2.948977      5.112370
  N      -6.222155      1.975929      5.373818
  C      -6.025764      2.615570      6.537754
  C      -8.180747     -0.324400      4.839557
  H      -4.424456     -4.900530      8.355636
  H      -4.461755     -3.142476      8.488556
  H      -5.459698     -4.135686      9.570530
  H      -6.856155     -4.856489      7.550423
  H      -6.876377     -3.128434      7.757490
  H      -5.654834     -5.835886      5.538501
  H      -4.851673     -5.374460      3.256152
  H      -4.585160     -3.019822      2.479946
  H      -3.001376     -1.394544      5.871126
  H      -5.548532     -1.628137      6.411844
  H      -1.037397      8.062602     -0.658871
  H      -2.298647      6.859530     -0.341949
  H      -2.736502      8.553971     -0.565701
  H      -1.043433      7.471608      1.761389
  H      -1.496831      9.156438      1.542026
  H      -3.778476      9.924075      2.005023
  H      -5.941114      9.487424      3.124526
  H      -6.521490      7.172328      3.849766
  H      -2.688343      5.687588      4.914464
  H      -2.732141      5.792479      2.387644
  H     -11.242645     -2.557141      4.861108
  H     -10.658259     -1.689077      6.280522
  H     -10.740985     -3.457015      6.300056
  H      -8.950601     -3.580592      4.556136
  H      -8.382356     -2.747608      5.981269
  H      -9.424425     -2.356555      2.440427
  H      -9.020134     -0.322568      1.093348
  H      -8.164018      1.733598      2.138085
  H      -6.833236      2.824287      7.256188
  H      -7.923983     -0.333149      5.901674
  N      -3.033993      1.825445      3.294022
  N      -2.590426      1.808325      2.264769
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.359924235704
  N      -2.586733      0.703526      6.016828
  Mo     -3.882155      2.159601      5.092953
  N      -4.770002      2.806915      6.878994
  C      -4.430361      3.644564      8.020890
  C      -3.412633      2.941408      8.893456
  N      -2.230229      2.575223      8.133733
  C      -1.685033      1.246388      8.256451
  C      -1.436516      0.604201      6.879826
  C      -1.351967      3.645563      7.736572
  C      -1.182714      3.804369      6.208594
  N      -2.414189      3.662576      5.471196
  H      -0.564265      1.081975      6.414822
  H      -1.206874     -0.468454      6.987794
  H      -0.733077      1.225154      8.820794
  H      -2.405321      0.629175      8.806048
  H      -0.764522      4.803655      5.996233
  H      -0.454215      3.077368      5.824499
  H      -1.749655      4.585113      8.140613
  H      -0.344409      3.518929      8.170714
  H      -5.350531      3.881003      8.579081
  H      -4.030998      4.599025      7.639589
  H      -3.835075      2.000891      9.268671
  H      -3.191118      3.572053      9.776178
  C      -5.096802     -4.067982      8.544197
  C      -6.218553     -3.984983      7.512253
  C      -5.666484     -3.777557      6.139884
  C      -5.435879     -4.815098      5.231583
  C      -4.995610     -4.546626      3.939835
  C      -4.817247     -3.232537      3.516813
  C      -5.005184     -2.192353      4.435238
  C      -4.900127     -0.779942      3.970437
  O      -5.286758     -0.361528      2.900093
  N      -4.348380      0.063625      4.976057
  C      -3.287115     -0.349237      5.675078
  C      -5.400109     -2.472381      5.733007
  C      -1.992448      7.861556     -0.148447
  C      -1.838369      8.109522      1.347565
  C      -3.111869      7.874782      2.106946
  C      -4.024950      8.911207      2.324455
  C      -5.241330      8.670618      2.958624
  C      -5.567275      7.390011      3.380748
  C      -4.650938      6.341685      3.205880
  C      -5.105567      4.982140      3.649094
  O      -6.243998      4.586753      3.450178
  N      -4.184494      4.203958      4.352041
  C      -3.044304      4.650632      4.894864
  C      -3.440540      6.597721      2.567580
  C     -10.509942     -2.593156      5.652218
  C      -9.085305     -2.656798      5.122688
  C      -8.734400     -1.466742      4.273721
  C      -9.011437     -1.445100      2.902313
  C      -8.792722     -0.290123      2.160277
  C      -8.310785      0.864883      2.760303
  C      -7.963369      0.845974      4.105773
  C      -7.498113      2.071561      4.870048
  O      -8.307555      2.949012      5.143393
  N      -6.218250      1.981213      5.393385
  C      -6.022159      2.620318      6.558437
  C      -8.177525     -0.320633      4.842410
  H      -4.437252     -4.921437      8.353242
  H      -4.473076     -3.164407      8.493859
  H      -5.479270     -4.160680      9.564753
  H      -6.862992     -4.871614      7.532707
  H      -6.884251     -3.144582      7.748574
  H      -5.640916     -5.841477      5.526508
  H      -4.824603     -5.369999      3.251085
  H      -4.563830     -3.012527      2.482898
  H      -3.004537     -1.392093      5.880357
  H      -5.558612     -1.635692      6.412603
  H      -1.049280      8.031340     -0.675867
  H      -2.312127      6.832913     -0.348113
  H      -2.747139      8.526641     -0.581789
  H      -1.050085      7.456399      1.748004
  H      -1.501509      9.140322      1.519248
  H      -3.779058      9.915115      1.986835
  H      -5.939186      9.488861      3.115055
  H      -6.522981      7.178527      3.852443
  H      -2.694104      5.689893      4.914690
  H      -2.741455      5.782980      2.384958
  H     -11.241162     -2.554757      4.837587
  H     -10.661699     -1.697168      6.265204
  H     -10.742839     -3.465211      6.270931
  H      -8.947270     -3.573826      4.531285
  H      -8.384196     -2.751970      5.964629
  H      -9.423430     -2.331031      2.425989
  H      -9.018174     -0.285928      1.096425
  H      -8.160298      1.760305      2.158593
  H      -6.828155      2.824867      7.279496
  H      -7.920277     -0.338843      5.904417
  N      -3.039951      1.825320      3.305716
  N      -2.597174      1.807189      2.276213
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.360299483263
  N      -2.591975      0.706491      6.028403
  Mo     -3.887597      2.162644      5.105289
  N      -4.765565      2.814072      6.897021
  C      -4.423365      3.652330      8.037643
  C      -3.400400      2.951211      8.905544
  N      -2.223050      2.583729      8.138671
  C      -1.677218      1.255488      8.262425
  C      -1.437070      0.609054      6.886492
  C      -1.345737      3.653025      7.736217
  C      -1.184656      3.810450      6.207306
  N      -2.419901      3.667298      5.476585
  H      -0.567270      1.085413      6.415217
  H      -1.206659     -0.462748      6.996494
  H      -0.722101      1.236402      8.821402
  H      -2.394165      0.639839      8.818112
  H      -0.767626      4.809461      5.991372
  H      -0.458073      3.083093      5.820057
  H      -1.740128      4.593181      8.142101
  H      -0.336006      3.525489      8.164985
  H      -5.342063      3.886831      8.599097
  H      -4.027993      4.607463      7.653890
  H      -3.820212      2.011248      9.285075
  H      -3.173563      3.583281      9.785887
  C      -5.113281     -4.091505      8.541034
  C      -6.226824     -4.001686      7.500382
  C      -5.665766     -3.786183      6.132371
  C      -5.422083     -4.819577      5.222758
  C      -4.972268     -4.544962      3.935549
  C      -4.797877     -3.228675      3.517551
  C      -4.999678     -2.192060      4.437030
  C      -4.898369     -0.777381      3.977086
  O      -5.282004     -0.357310      2.906228
  N      -4.353986      0.066734      4.986905
  C      -3.291404     -0.346514      5.685629
  C      -5.403296     -2.478132      5.731121
  C      -2.003032      7.831248     -0.163336
  C      -1.844716      8.089979      1.330330
  C      -3.116745      7.863150      2.094580
  C      -4.026146      8.903314      2.309282
  C      -5.241174      8.669632      2.948575
  C      -5.569472      7.392248      3.378494
  C      -4.656740      6.340322      3.206284
  C      -5.114070      4.984129      3.657040
  O      -6.253983      4.590789      3.462145
  N      -4.192802      4.206016      4.359928
  C      -3.051920      4.653730      4.898967
  C      -3.447698      6.589501      2.562895
  C     -10.509007     -2.599457      5.628210
  C      -9.083059     -2.655359      5.101532
  C      -8.732403     -1.456268      4.265694
  C      -9.011707     -1.419779      2.895119
  C      -8.794335     -0.257031      2.165381
  C      -8.311088      0.891099      2.777103
  C      -7.961591      0.857753      4.121763
  C      -7.497235      2.076548      4.896765
  O      -8.308287      2.948798      5.181863
  N      -6.215679      1.987204      5.416299
  C      -6.018754      2.625231      6.582600
  C      -8.174668     -0.316466      4.846321
  H      -4.453440     -4.945041      8.351501
  H      -4.487210     -3.189354      8.500960
  H      -5.504257     -4.188568      9.557932
  H      -6.871258     -4.888561      7.511409
  H      -6.894077     -3.162580      7.736762
  H      -5.623658     -5.847951      5.512995
  H      -4.790579     -5.365462      3.246140
  H      -4.536238     -3.004923      2.486499
  H      -3.007840     -1.389200      5.889796
  H      -5.571103     -1.644265      6.411933
  H      -1.060755      7.994772     -0.694287
  H      -2.325682      6.801947     -0.354559
  H      -2.757153      8.494810     -0.599938
  H      -1.056571      7.438455      1.733634
  H      -1.505446      9.121302      1.493791
  H      -3.778397      9.904657      1.965526
  H      -5.936096      9.490750      3.102855
  H      -6.524353      7.186109      3.854159
  H      -2.701229      5.692934      4.914960
  H      -2.751406      5.771925      2.382337
  H     -11.238527     -2.554542      4.812421
  H     -10.664010     -1.709779      6.249477
  H     -10.741675     -3.477882      6.237905
  H      -8.941908     -3.566206      4.501367
  H      -8.384024     -2.757876      5.944098
  H      -9.424705     -2.300433      2.410020
  H      -9.021676     -0.241234      1.102064
  H      -8.161760      1.793027      2.184920
  H      -6.822431      2.824990      7.307332
  H      -7.915897     -0.346203      5.907634
  N      -3.046310      1.825899      3.318667
  N      -2.604164      1.806703      2.288957
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.360682897300
  N      -2.597503      0.708727      6.039844
  Mo     -3.893499      2.165284      5.118180
  N      -4.760307      2.820887      6.916189
  C      -4.415061      3.659543      8.055542
  C      -3.386412      2.960387      8.918053
  N      -2.214707      2.591657      8.143232
  C      -1.668196      1.264071      8.267699
  C      -1.437334      0.613304      6.892433
  C      -1.338486      3.659823      7.734999
  C      -1.186452      3.815902      6.205131
  N      -2.425831      3.671488      5.481828
  H      -0.570320      1.088202      6.414324
  H      -1.206033     -0.457534      7.004649
  H      -0.709596      1.247182      8.820673
  H      -2.381387      0.650005      8.829934
  H      -0.770652      4.814606      5.985408
  H      -0.462073      3.088146      5.814299
  H      -1.729209      4.600604      8.143003
  H      -0.326371      3.531241      8.157757
  H      -5.332029      3.891960      8.620710
  H      -4.023939      4.615421      7.669311
  H      -3.803313      2.020944      9.302051
  H      -3.153716      3.593781      9.795908
  C      -5.131197     -4.113076      8.540755
  C      -6.236076     -4.016389      7.490886
  C      -5.665910     -3.793970      6.127120
  C      -5.409291     -4.823729      5.216924
  C      -4.949895     -4.543767      3.934151
  C      -4.779374     -3.225569      3.520277
  C      -4.994922     -2.192066      4.440047
  C      -4.897541     -0.775281      3.984443
  O      -5.278431     -0.353757      2.913090
  N      -4.360463      0.069496      4.998283
  C      -3.296237     -0.344379      5.696150
  C      -5.407154     -2.483409      5.730584
  C      -2.016273      7.799814     -0.178746
  C      -1.852923      8.069470      1.312360
  C      -3.123076      7.850786      2.082096
  C      -4.028554      8.894787      2.294361
  C      -5.241886      8.668228      2.939384
  C      -5.572431      7.394185      3.377340
  C      -4.663526      6.338557      3.207415
  C      -5.123480      4.985842      3.666007
  O      -6.265013      4.594717      3.475714
  N      -4.201764      4.207694      4.368394
  C      -3.059976      4.656339      4.903201
  C      -3.456191      6.580667      2.558330
  C     -10.505973     -2.606996      5.598783
  C      -9.078614     -2.653932      5.075258
  C      -8.728476     -1.444638      4.254529
  C      -9.009971     -1.391487      2.885025
  C      -8.794258     -0.220065      2.169351
  C      -8.310091      0.920317      2.794319
  C      -7.958585      0.870838      4.137971
  C      -7.495597      2.082016      4.925059
  O      -8.308453      2.948326      5.222955
  N      -6.212274      1.993584      5.440476
  C      -6.014560      2.629905      6.608409
  C      -8.170268     -0.311919      4.848727
  H      -4.471584     -4.967263      8.353422
  H      -4.502010     -3.212999      8.511034
  H      -5.531210     -4.213636      9.553768
  H      -6.880807     -4.903196      7.492952
  H      -6.904536     -3.178098      7.726589
  H      -5.607536     -5.853860      5.503104
  H      -4.757640     -5.361793      3.244703
  H      -4.509561     -2.998682      2.492036
  H      -3.011743     -1.386951      5.898957
  H      -5.584129     -1.651945      6.411994
  H      -1.075167      7.956889     -0.713676
  H      -2.342065      6.769932     -0.361211
  H      -2.769996      8.461832     -0.618314
  H      -1.064747      7.419566      1.718201
  H      -1.511100      9.101243      1.467284
  H      -3.779033      9.893471      1.944284
  H      -5.933687      9.492296      3.091796
  H      -6.526236      7.193557      3.857448
  H      -2.708716      5.695450      4.915203
  H      -2.762883      5.760183      2.379545
  H     -11.233658     -2.554599      4.781837
  H     -10.664661     -1.724697      6.229526
  H     -10.738196     -3.492662      6.198051
  H      -8.933908     -3.557554      4.465092
  H      -8.381769     -2.764820      5.918305
  H      -9.423667     -2.266212      2.389958
  H      -9.023417     -0.191252      1.106723
  H      -8.162155      1.829490      2.212988
  H      -6.815729      2.824428      7.337074
  H      -7.909988     -0.354611      5.909188
  N      -3.053888      1.826003      3.331842
  N      -2.612820      1.805763      2.301746
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.361117976722
  N      -2.603941      0.710415      6.052351
  Mo     -3.900605      2.167802      5.133208
  N      -4.753421      2.827968      6.938944
  C      -4.404100      3.666789      8.076877
  C      -3.368511      2.969748      8.932419
  N      -2.203841      2.599763      8.147738
  C      -1.656501      1.272981      8.272549
  C      -1.437168      0.617321      6.897990
  C      -1.329035      3.666587      7.732477
  C      -1.188210      3.821260      6.201519
  N      -2.432669      3.675578      5.487453
  H      -0.573703      1.090536      6.411546
  H      -1.204711     -0.452317      7.012802
  H      -0.693617      1.258591      8.818004
  H      -2.364959      0.660687      8.842646
  H      -0.773882      4.819587      5.977309
  H      -0.466674      3.093010      5.806126
  H      -1.715193      4.608076      8.143216
  H      -0.314002      3.536644      8.147717
  H      -5.318772      3.896695      8.646809
  H      -4.018067      4.623594      7.687848
  H      -3.781763      2.030816      9.321573
  H      -3.128630      3.604488      9.807359
  C      -5.153218     -4.134288      8.544402
  C      -6.247855     -4.029960      7.483650
  C      -5.667384     -3.801348      6.124426
  C      -5.396487     -4.827799      5.214583
  C      -4.926300     -4.543002      3.936604
  C      -4.759906     -3.223067      3.526076
  C      -4.990686     -2.192344      4.445112
  C      -4.897861     -0.773448      3.993575
  O      -5.275965     -0.350650      2.921637
  N      -4.368727      0.072244      5.011561
  C      -3.302244     -0.342631      5.707790
  C      -5.412518     -2.488460      5.731877
  C      -2.034245      7.763243     -0.196546
  C      -1.864273      8.045291      1.291427
  C      -3.131836      7.836062      2.068047
  C      -4.032588      8.884517      2.278017
  C      -5.243597      8.666246      2.930185
  C      -5.576570      7.396104      3.377444
  C      -4.672261      6.336174      3.209634
  C      -5.135080      4.987521      3.677359
  O      -6.278570      4.599074      3.492863
  N      -4.212570      4.209182      4.378643
  C      -3.069496      4.658736      4.908077
  C      -3.467259      6.570057      2.553447
  C     -10.499273     -2.617888      5.558645
  C      -9.070351     -2.652793      5.038691
  C      -8.721607     -1.430345      4.237726
  C      -9.005887     -1.355905      2.869903
  C      -8.792873     -0.173458      2.172526
  C      -8.308174      0.956979      2.814431
  C      -7.954101      0.886993      4.156521
  C      -7.493186      2.088486      4.958911
  O      -8.308318      2.947083      5.272629
  N      -6.207720      2.001064      5.469156
  C      -6.008956      2.634627      6.639383
  C      -8.163403     -0.306669      4.849339
  H      -4.494519     -4.989914      8.360516
  H      -4.519658     -3.237316      8.526251
  H      -5.563937     -4.237602      9.552816
  H      -6.893302     -4.916316      7.476376
  H      -6.917204     -3.191959      7.717664
  H      -5.591188     -5.859575      5.497136
  H      -4.722375     -5.358849      3.247970
  H      -4.480935     -2.993559      2.500887
  H      -3.016776     -1.385146      5.908764
  H      -5.599599     -1.659076      6.413100
  H      -1.094791      7.912831     -0.736468
  H      -2.363801      6.732827     -0.368832
  H      -2.787700      8.423555     -0.639063
  H      -1.075884      7.397174      1.699699
  H      -1.519379      9.077456      1.436424
  H      -3.781154      9.880096      1.920628
  H      -5.931647      9.493740      3.080839
  H      -6.528864      7.201896      3.863098
  H      -2.717514      5.697698      4.915403
  H      -2.777555      5.746201      2.376310
  H     -11.224970     -2.555765      4.740652
  H     -10.662648     -1.745494      6.201797
  H     -10.730383     -3.512949      6.144191
  H      -8.921094     -3.546724      4.415474
  H      -8.375847     -2.774480      5.881823
  H      -9.419958     -2.223055      2.362060
  H      -9.024306     -0.128027      1.111001
  H      -8.162422      1.875339      2.247189
  H      -6.806955      2.822737      7.372898
  H      -7.901213     -0.365891      5.908474
  N      -3.063881      1.825673      3.346747
  N      -2.624593      1.804274      2.315979
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.361572044010
  N      -2.610894      0.710937      6.064699
  Mo     -3.908664      2.169759      5.149613
  N      -4.744709      2.834405      6.964364
  C      -4.390099      3.672946      8.100815
  C      -3.346486      2.977879      8.947719
  N      -2.190160      2.606784      8.151402
  C      -1.641951      1.280864      8.275811
  C      -1.436267      0.620167      6.901873
  C      -1.317084      3.672099      7.728041
  C      -1.189502      3.825516      6.195911
  N      -2.439918      3.678843      5.492808
  H      -0.577087      1.091534      6.405811
  H      -1.202476     -0.448134      7.019348
  H      -0.674067      1.268986      8.812302
  H      -2.344787      0.670428      8.854791
  H      -0.776788      4.823389      5.966724
  H      -0.471517      3.096658      5.794951
  H      -1.697795      4.614336      8.142171
  H      -0.298663      3.540421      8.134300
  H      -5.301816      3.900032      8.676622
  H      -4.009767      4.630838      7.708878
  H      -3.755437      2.039371      9.342397
  H      -3.098211      3.613768      9.819474
  C      -5.179021     -4.151065      8.554548
  C      -6.262480     -4.039083      7.481934
  C      -5.671348     -3.806576      6.126941
  C      -5.386314     -4.830925      5.218962
  C      -4.905048     -4.543062      3.945504
  C      -4.742460     -3.221973      3.536391
  C      -4.988392     -2.192904      4.453116
  C      -4.900343     -0.772232      4.004492
  O      -5.276113     -0.348654      2.931934
  N      -4.378799      0.074591      5.026164
  C      -3.309352     -0.341769      5.719590
  C      -5.419932     -2.492059      5.736440
  C      -2.057818      7.723708     -0.215746
  C      -1.879433      8.018720      1.268621
  C      -3.143524      7.819718      2.053557
  C      -4.038886      8.873003      2.261918
  C      -5.246818      8.663725      2.922645
  C      -5.582127      7.397814      3.379944
  C      -4.683039      6.333203      3.213546
  C      -5.148662      4.988964      3.691237
  O      -6.294414      4.603603      3.513823
  N      -4.224850      4.210176      4.390462
  C      -3.079949      4.660408      4.913310
  C      -3.481125      6.558164      2.548852
  C     -10.486840     -2.633254      5.505791
  C      -9.056332     -2.652594      4.989656
  C      -8.710334     -1.413939      4.213540
  C      -8.997958     -1.313515      2.848229
  C      -8.789058     -0.117730      2.173672
  C      -8.304659      1.000482      2.836283
  C      -7.947498      0.905631      4.176066
  C      -7.489644      2.095399      4.996920
  O      -8.307604      2.944342      5.329134
  N      -6.201722      2.009184      5.501068
  C      -6.001693      2.638658      6.674363
  C      -8.153034     -0.301307      4.846527
  H      -4.522295     -5.009248      8.375651
  H      -4.539700     -3.258387      8.547950
  H      -5.601432     -4.255343      9.557991
  H      -6.909352     -4.924394      7.466262
  H      -6.931953     -3.200383      7.712861
  H      -5.577757     -5.863893      5.499258
  H      -4.689565     -5.357672      3.258973
  H      -4.454171     -2.991253      2.514085
  H      -3.022999     -1.384337      5.918206
  H      -5.616970     -1.663795      6.416192
  H      -1.120623      7.865199     -0.761705
  H      -2.391632      6.692899     -0.376987
  H      -2.811298      8.382329     -0.660664
  H      -1.090536      7.372371      1.678701
  H      -1.531041      9.051138      1.402835
  H      -3.785616      9.865220      1.896647
  H      -5.930600      9.494937      3.072067
  H      -6.532367      7.210577      3.872251
  H      -2.727050      5.699137      4.915497
  H      -2.795550      5.730648      2.372827
  H     -11.210588     -2.559026      4.687122
  H     -10.655940     -1.773696      6.164505
  H     -10.715815     -3.539964      6.073955
  H      -8.901466     -3.533971      4.350128
  H      -8.364054     -2.787609      5.832154
  H      -9.411725     -2.171401      2.324718
  H      -9.023167     -0.052049      1.113827
  H      -8.162153      1.929929      2.286577
  H      -6.795922      2.819331      7.413504
  H      -7.888532     -0.380666      5.903697
  N      -3.076617      1.824663      3.362276
  N      -2.640120      1.802074      2.330416
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.362000977483
  N      -2.617866      0.709678      6.075267
  Mo     -3.917323      2.170723      5.166253
  N      -4.734132      2.839116      6.991023
  C      -4.372849      3.676677      8.126054
  C      -3.320434      2.983073      8.962661
  N      -2.173540      2.611210      8.153235
  C      -1.624593      1.286073      8.276069
  C      -1.434365      0.620756      6.902489
  C      -1.302457      3.674920      7.721034
  C      -1.189822      3.827513      6.187723
  N      -2.446926      3.680487      5.497047
  H      -0.580092      1.090194      6.395914
  H      -1.199217     -0.446231      7.022232
  H      -0.651161      1.276324      8.802366
  H      -2.321123      0.677435      8.864489
  H      -0.778710      4.824859      5.953378
  H      -0.476140      3.097918      5.780220
  H      -1.676913      4.617883      8.139227
  H      -0.280299      3.541073      8.117031
  H      -5.280875      3.900802      8.708850
  H      -3.998498      4.635786      7.731366
  H      -3.724601      2.044797      9.362776
  H      -3.062787      3.619636      9.831193
  C      -5.208251     -4.158305      8.573905
  C      -6.280491     -4.039708      7.489351
  C      -5.679358     -3.807476      6.137518
  C      -5.382163     -4.832004      5.233506
  C      -4.890629     -4.544359      3.963503
  C      -4.730737     -3.223186      3.552561
  C      -4.989801     -2.193659      4.464845
  C      -4.906147     -0.771944      4.016981
  O      -5.280585     -0.348441      2.943818
  N      -4.390576      0.076173      5.041180
  C      -3.317415     -0.342278      5.730248
  C      -5.430136     -2.492632      5.745744
  C      -2.087414      7.684326     -0.234974
  C      -1.898739      7.991680      1.245510
  C      -3.158368      7.802953      2.040116
  C      -4.047867      8.861159      2.248186
  C      -5.251884      8.660959      2.918761
  C      -5.589162      7.399277      3.386100
  C      -4.695723      6.329882      3.219785
  C      -5.163767      4.990076      3.707602
  O      -6.312020      4.608126      3.538537
  N      -4.238010      4.210434      4.403447
  C      -3.090570      4.660845      4.918491
  C      -3.497733      6.545836      2.545308
  C     -10.465978     -2.654733      5.438904
  C      -9.034089     -2.654408      4.926497
  C      -8.692968     -1.396567      4.180488
  C      -8.984604     -1.265759      2.818788
  C      -8.781844     -0.054546      2.171605
  C      -8.299130      1.049261      2.858450
  C      -7.938264      0.925584      4.194949
  C      -7.484781      2.101831      5.037066
  O      -8.306249      2.939064      5.389837
  N      -6.194162      2.017257      5.534360
  C      -5.992676      2.641104      6.711545
  C      -8.138013     -0.296835      4.838609
  H      -4.554939     -5.020471      8.401857
  H      -4.561733     -3.271162      8.577191
  H      -5.642400     -4.260521      9.572511
  H      -6.929866     -4.923151      7.467830
  H      -6.948803     -3.198801      7.715363
  H      -5.571306     -5.865308      5.514010
  H      -4.665202     -5.359463      3.280807
  H      -4.433928     -2.993751      2.532437
  H      -3.030434     -1.385070      5.925950
  H      -5.635645     -1.663761      6.422216
  H      -1.153177      7.817685     -0.787968
  H      -2.425819      6.653359     -0.385101
  H      -2.841350      8.341543     -0.681129
  H      -1.108958      7.346796      1.656190
  H      -1.546536      9.024130      1.368860
  H      -3.793058      9.850017      1.875047
  H      -5.931045      9.495959      3.067962
  H      -6.536726      7.219087      3.886075
  H      -2.736492      5.699227      4.915404
  H      -2.816676      5.714592      2.369384
  H     -11.188163     -2.566125      4.620327
  H     -10.641849     -1.811313      6.116388
  H     -10.691231     -3.575312      5.985817
  H      -8.872516     -3.520009      4.267369
  H      -8.343478     -2.805127      5.767204
  H      -9.396934     -2.112793      2.276867
  H      -9.019079      0.034756      1.114216
  H      -8.161378      1.991498      2.329740
  H      -6.782631      2.813567      7.456895
  H      -7.870693     -0.399666      5.892969
  N      -3.092341      1.822821      3.376912
  N      -2.659952      1.799120      2.343412
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.362327704860
  N      -2.623887      0.706330      6.081584
  Mo     -3.925579      2.170394      5.180637
  N      -4.722624      2.840807      7.015380
  C      -4.353614      3.676508      8.149271
  C      -3.292610      2.983349      8.974780
  N      -2.155218      2.611304      8.152138
  C      -1.605964      1.286627      8.271929
  C      -1.431459      0.618051      6.898195
  C      -1.286131      3.673506      7.711428
  C      -1.188610      3.826088      6.177058
  N      -2.452479      3.679769      5.498995
  H      -0.582160      1.085693      6.381437
  H      -1.195273     -0.447960      7.019087
  H      -0.627034      1.278007      8.787867
  H      -2.296282      0.679461      8.869129
  H      -0.778765      4.822870      5.938115
  H      -0.479693      3.095661      5.762578
  H      -1.654093      4.617056      8.134069
  H      -0.260299      3.537138      8.096896
  H      -5.257420      3.897955      8.739636
  H      -3.984686      4.636832      7.752456
  H      -3.692117      2.045001      9.379381
  H      -3.025585      3.619787      9.840565
  C      -5.238591     -4.150303      8.603156
  C      -6.301393     -4.027683      7.508400
  C      -5.692633     -3.801640      6.157705
  C      -5.387991     -4.829652      5.259957
  C      -4.888783     -4.546966      3.991309
  C      -4.729407     -3.227259      3.574261
  C      -4.996671     -2.194238      4.479897
  C      -4.915979     -0.772655      4.029722
  O      -5.290676     -0.350363      2.956074
  N      -4.403021      0.076707      5.054451
  C      -3.325701     -0.344398      5.737587
  C      -5.443303     -2.488395      5.760217
  C      -2.120519      7.651389     -0.251359
  C      -1.920551      7.968375      1.225530
  C      -3.175066      7.788487      2.030233
  C      -4.058874      8.851064      2.239882
  C      -5.258450      8.658733      2.920618
  C      -5.596989      7.400609      3.396497
  C      -4.709002      6.326938      3.228407
  C      -5.178640      4.990901      3.725053
  O      -6.329371      4.612331      3.564870
  N      -4.250373      4.209927      4.416151
  C      -3.099677      4.659704      4.922805
  C      -3.515455      6.535086      2.543841
  C     -10.435268     -2.683155      5.362682
  C      -9.002597     -2.659778      4.853189
  C      -8.669167     -1.381312      4.140228
  C      -8.965486     -1.218526      2.783183
  C      -8.771272      0.008789      2.165660
  C      -8.292074      1.097380      2.878030
  C      -7.926897      0.943712      4.210330
  C      -7.479109      2.106115      5.074351
  O      -8.304680      2.930416      5.447537
  N      -6.185769      2.023913      5.564652
  C      -5.982701      2.641001      6.746191
  C      -8.118415     -0.295018      4.824963
  H      -4.590192     -5.017802      8.439580
  H      -4.583995     -3.269460      8.612160
  H      -5.682642     -4.246445      9.597985
  H      -6.954565     -4.908335      7.485549
  H      -6.966830     -3.182767      7.727679
  H      -5.576688     -5.862020      5.544098
  H      -4.657268     -5.365015      3.314228
  H      -4.426395     -3.002579      2.554928
  H      -3.038560     -1.387630      5.930012
  H      -5.653845     -1.656517      6.431409
  H      -1.189726      7.777765     -0.811727
  H      -2.463344      6.620556     -0.391965
  H      -2.875369      8.307884     -0.696981
  H      -1.129570      7.324248      1.635083
  H      -1.564608      9.000594      1.339545
  H      -3.803092      9.837104      1.860070
  H      -5.933148      9.497101      3.071037
  H      -6.541450      7.226540      3.904404
  H      -2.744136      5.697609      4.915051
  H      -2.838817      5.700527      2.366611
  H     -11.156839     -2.579337      4.545383
  H     -10.618503     -1.858269      6.060687
  H     -10.654736     -3.618701      5.886011
  H      -8.833623     -3.507270      4.172717
  H      -8.312410     -2.826983      5.690648
  H      -9.374872     -2.054189      2.221775
  H      -9.012045      0.122851      1.111480
  H      -8.160848      2.052916      2.372041
  H      -6.768297      2.805430      7.497689
  H      -7.847738     -0.422418      5.875707
  N      -3.110053      1.820367      3.387974
  N      -2.683031      1.795823      2.352305
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.362549799667
  N      -2.627808      0.702770      6.083773
  Mo     -3.931679      2.169913      5.191026
  N      -4.712507      2.840328      7.033925
  C      -4.335959      3.673854      8.166910
  C      -3.267961      2.980269      8.982685
  N      -2.138318      2.608549      8.149190
  C      -1.589290      1.283855      8.265203
  C      -1.428058      0.613693      6.890889
  C      -1.270849      3.669636      7.701794
  C      -1.185933      3.822998      6.166594
  N      -2.455500      3.678164      5.499104
  H      -0.582911      1.079886      6.365897
  H      -1.191380     -0.451951      7.011516
  H      -0.605840      1.275198      8.772441
  H      -2.274643      0.677704      8.869134
  H      -0.776796      4.819283      5.924366
  H      -0.481367      3.091771      5.746001
  H      -1.633262      4.613544      8.128461
  H      -0.242045      3.530853      8.078389
  H      -5.235689      3.893504      8.764168
  H      -3.970975      4.635097      7.768694
  H      -3.663796      2.041680      9.390336
  H      -2.993214      3.616081      9.846517
  C      -5.264590     -4.132381      8.633821
  C      -6.321456     -4.007809      7.532649
  C      -5.708595     -3.790911      6.181283
  C      -5.401898     -4.824164      5.290081
  C      -4.898544     -4.549010      4.020914
  C      -4.737501     -3.231676      3.595989
  C      -5.007231     -2.193559      4.494854
  C      -4.927375     -0.772896      4.040847
  O      -5.303453     -0.352192      2.966949
  N      -4.413396      0.077108      5.064350
  C      -3.332388     -0.346581      5.741321
  C      -5.457104     -2.480423      5.776095
  C      -2.148711      7.628390     -0.262398
  C      -1.939536      7.951968      1.211763
  C      -3.189760      7.778339      2.024526
  C      -4.069332      8.844026      2.235996
  C      -5.265162      8.657302      2.924851
  C      -5.604204      7.401711      3.407022
  C      -4.720283      6.324999      3.236908
  C      -5.190385      4.991608      3.740201
  O      -6.343004      4.615403      3.587565
  N      -4.259606      4.209624      4.426728
  C      -3.105564      4.658334      4.925935
  C      -3.530453      6.527570      2.544306
  C     -10.401487     -2.715137      5.292027
  C      -8.968716     -2.668693      4.784408
  C      -8.644867     -1.371492      4.101911
  C      -8.946422     -1.180393      2.749850
  C      -8.761964      0.061039      2.159212
  C      -8.287045      1.136094      2.894025
  C      -7.917130      0.956183      4.221851
  C      -7.474807      2.106840      5.104309
  O      -8.304178      2.919522      5.494392
  N      -6.178957      2.027760      5.588292
  C      -5.973985      2.639136      6.773329
  C      -8.099159     -0.296958      4.810173
  H      -4.621542     -5.005245      8.477787
  H      -4.602791     -3.257229      8.644115
  H      -5.714875     -4.220836      9.626564
  H      -6.978978     -4.885267      7.512051
  H      -6.982904     -3.158199      7.745696
  H      -5.591885     -5.854805      5.579582
  H      -4.665400     -5.371232      3.349475
  H      -4.431150     -3.013459      2.576249
  H      -3.045451     -1.390349      5.930718
  H      -5.668928     -1.644413      6.441724
  H      -1.220839      7.749867     -0.828680
  H      -2.494739      6.597706     -0.396093
  H      -2.904569      8.284465     -0.706926
  H      -1.147426      7.308248      1.619786
  H      -1.580840      8.983958      1.318972
  H      -3.813177      9.828071      1.851291
  H      -5.936545      9.498074      3.076686
  H      -6.546000      7.232014      3.921312
  H      -2.748559      5.695745      4.914592
  H      -2.857118      5.690631      2.365672
  H     -11.123421     -2.598125      4.476838
  H     -10.591745     -1.908135      6.008797
  H     -10.613848     -3.664272      5.793370
  H      -8.792583     -3.498713      4.084476
  H      -8.277714     -2.850100      5.617899
  H      -9.352132     -2.006057      2.171240
  H      -9.006586      0.196900      1.108510
  H      -8.163157      2.103265      2.408722
  H      -6.755689      2.797633      7.529982
  H      -7.824730     -0.445907      5.857019
  N      -3.125856      1.818832      3.394564
  N      -2.704165      1.793617      2.356696
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.362836219441
  N      -2.627637      0.712088      6.098719
  Mo     -3.929447      2.176490      5.199647
  N      -4.714889      2.850324      7.041700
  C      -4.340124      3.686996      8.172839
  C      -3.271264      2.996976      8.991203
  N      -2.140916      2.624097      8.159278
  C      -1.590453      1.300095      8.278973
  C      -1.428425      0.625906      6.906658
  C      -1.273996      3.685497      7.711384
  C      -1.188359      3.837136      6.176065
  N      -2.457352      3.688776      5.508126
  H      -0.583770      1.091723      6.380325
  H      -1.190285     -0.439063      7.029894
  H      -0.607014      1.294138      8.786320
  H      -2.275099      0.694877      8.884708
  H      -0.780489      4.833644      5.932601
  H      -0.482437      3.106232      5.757001
  H      -1.637561      4.629553      8.136865
  H      -0.245337      3.547951      8.088951
  H      -5.240506      3.906716      8.769163
  H      -3.976566      4.647799      7.772301
  H      -3.666478      2.059502      9.402059
  H      -2.997263      3.635930      9.852980
  C      -5.258553     -4.183178      8.600034
  C      -6.311945     -4.046189      7.497369
  C      -5.694758     -3.809216      6.151424
  C      -5.377232     -4.831427      5.251460
  C      -4.868069     -4.540526      3.988410
  C      -4.711482     -3.218159      3.578451
  C      -4.992503     -2.190253      4.485771
  C      -4.914867     -0.765718      4.042989
  O      -5.286074     -0.340129      2.969080
  N      -4.407955      0.082666      5.071591
  C      -3.328459     -0.338860      5.753003
  C      -5.448699     -2.492647      5.761423
  C      -2.131140      7.602642     -0.267995
  C      -1.930174      7.938447      1.204646
  C      -3.184422      7.768937      2.012213
  C      -4.066114      8.835050      2.212355
  C      -5.264988      8.651670      2.896918
  C      -5.605021      7.398925      3.385880
  C      -4.719311      6.322010      3.226765
  C      -5.189523      4.990977      3.736022
  O      -6.341000      4.611926      3.580473
  N      -4.260040      4.213706      4.429268
  C      -3.108231      4.666077      4.930219
  C      -3.526341      6.521193      2.538510
  C     -10.430951     -2.701519      5.311798
  C      -8.996129     -2.659860      4.809244
  C      -8.667313     -1.365293      4.124125
  C      -8.969822     -1.174809      2.772096
  C      -8.780658      0.065027      2.179232
  C      -8.299579      1.138882      2.912071
  C      -7.929113      0.958664      4.239792
  C      -7.480644      2.108032      5.119630
  O      -8.306734      2.924241      5.509952
  N      -6.184099      2.028342      5.602268
  C      -5.976911      2.646364      6.783715
  C      -8.116159     -0.292456      4.830232
  H      -4.612973     -5.052524      8.434766
  H      -4.599064     -3.306654      8.623595
  H      -5.711971     -4.285670      9.590057
  H      -6.966736     -4.925350      7.462799
  H      -6.976347     -3.201355      7.720042
  H      -5.562767     -5.866093      5.529437
  H      -4.626335     -5.354437      3.309869
  H      -4.399022     -2.988176      2.563127
  H      -3.039843     -1.381967      5.943236
  H      -5.669117     -1.664963      6.434649
  H      -1.200430      7.721006     -0.830370
  H      -2.474852      6.570316     -0.395153
  H      -2.885686      8.253897     -0.721824
  H      -1.139001      7.299481      1.621920
  H      -1.573854      8.971923      1.305526
  H      -3.809134      9.816824      1.822303
  H      -5.937880      9.492804      3.040113
  H      -6.549058      7.231760      3.896948
  H      -2.752763      5.704053      4.915843
  H      -2.851171      5.683823      2.368769
  H     -11.149691     -2.585671      4.493584
  H     -10.622096     -1.891710      6.025196
  H     -10.647135     -3.648602      5.815505
  H      -8.819352     -3.492497      4.112541
  H      -8.308941     -2.840008      5.646192
  H      -9.379992     -1.999589      2.195268
  H      -9.026091      0.200528      1.128637
  H      -8.171886      2.105087      2.425797
  H      -6.757516      2.807775      7.540738
  H      -7.841604     -0.440916      5.876918
  N      -3.116229      1.824508      3.407033
  N      -2.690155      1.797516      2.370779
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.363819698071
  N      -2.632847      0.723827      6.132294
  Mo     -3.934571      2.188465      5.235873
  N      -4.699937      2.870206      7.089299
  C      -4.314497      3.709379      8.214541
  C      -3.232528      3.024384      9.021127
  N      -2.114175      2.648352      8.174166
  C      -1.562731      1.324434      8.293521
  C      -1.422656      0.639941      6.924068
  C      -1.251209      3.708090      7.713111
  C      -1.186442      3.857781      6.176147
  N      -2.464288      3.706155      5.525833
  H      -0.586111      1.101781      6.380791
  H      -1.181917     -0.424151      7.050266
  H      -0.571520      1.321690      8.785738
  H      -2.238001      0.723582      8.914160
  H      -0.781594      4.853599      5.924849
  H      -0.486112      3.125507      5.749470
  H      -1.607052      4.653271      8.143024
  H      -0.217699      3.568616      8.076868
  H      -5.208356      3.927419      8.821414
  H      -3.959283      4.670436      7.807102
  H      -3.621363      2.089321      9.443534
  H      -2.946136      3.668359      9.875217
  C      -5.285200     -4.247554      8.586428
  C      -6.327036     -4.082722      7.476750
  C      -5.699685     -3.822649      6.138639
  C      -5.365318     -4.832723      5.231065
  C      -4.844497     -4.524845      3.976678
  C      -4.691724     -3.197210      3.582629
  C      -4.989335     -2.180181      4.497235
  C      -4.913841     -0.750116      4.070351
  O      -5.280373     -0.316252      2.997501
  N      -4.415127      0.093906      5.106290
  C      -3.331902     -0.327672      5.784231
  C      -5.457966     -2.499665      5.765231
  C      -2.148381      7.513829     -0.294204
  C      -1.949515      7.886005      1.170184
  C      -3.204553      7.733284      1.980349
  C      -4.085277      8.803739      2.160347
  C      -5.283899      8.634622      2.849397
  C      -5.624682      7.391717      3.362724
  C      -4.740276      6.311049      3.222900
  C      -5.208787      4.988852      3.755896
  O      -6.361252      4.607241      3.610136
  N      -4.275995      4.220843      4.453999
  C      -3.121810      4.678374      4.944685
  C      -3.547425      6.495853      2.530151
  C     -10.430355     -2.725888      5.219683
  C      -8.989319     -2.657003      4.737222
  C      -8.663205     -1.337800      4.099299
  C      -8.971155     -1.101725      2.755601
  C      -8.785244      0.157038      2.203535
  C      -8.301467      1.205232      2.970739
  C      -7.927368      0.980992      4.291164
  C      -7.478404      2.108068      5.196983
  O      -8.306520      2.909529      5.614494
  N      -6.176370      2.035717      5.668037
  C      -5.964667      2.658434      6.848403
  C      -8.111161     -0.288996      4.841137
  H      -4.644351     -5.118835      8.412115
  H      -4.619438     -3.377300      8.633169
  H      -5.749804     -4.364408      9.569850
  H      -6.984783     -4.958801      7.421469
  H      -6.988744     -3.238867      7.711056
  H      -5.546559     -5.871733      5.496000
  H      -4.590355     -5.329869      3.291904
  H      -4.367638     -2.955786      2.573489
  H      -3.040484     -1.370502      5.970946
  H      -5.691025     -1.681150      6.445468
  H      -1.216934      7.619535     -0.858243
  H      -2.490566      6.478079     -0.396347
  H      -2.903284      8.152727     -0.764979
  H      -1.157263      7.259109      1.603649
  H      -1.595320      8.922408      1.246474
  H      -3.827648      9.777752      1.751271
  H      -5.955816      9.479194      2.977180
  H      -6.568527      7.235488      3.877837
  H      -2.766691      5.716444      4.917844
  H      -2.872832      5.654807      2.376158
  H     -11.139769     -2.589161      4.396411
  H     -10.637080     -1.940986      5.956351
  H     -10.645074     -3.690641      5.689783
  H      -8.797181     -3.465036      4.015911
  H      -8.311855     -2.859243      5.576868
  H      -9.382531     -1.907425      2.152882
  H      -9.034454      0.327677      1.158835
  H      -8.175776      2.187807      2.517767
  H      -6.738451      2.817823      7.612208
  H      -7.832596     -0.472274      5.881427
  N      -3.125455      1.832653      3.442997
  N      -2.700972      1.800794      2.405986
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.364123747948
  N      -2.634375      0.724006      6.140577
  Mo     -3.936950      2.190086      5.247953
  N      -4.692312      2.873388      7.106372
  C      -4.301727      3.712282      8.229968
  C      -3.214719      3.028134      9.030580
  N      -2.101589      2.651698      8.176933
  C      -1.549889      1.327935      8.294398
  C      -1.419162      0.640928      6.925450
  C      -1.240380      3.710788      7.710714
  C      -1.184436      3.860418      6.173319
  N      -2.465958      3.708561      5.530534
  H      -0.586164      1.101708      6.375650
  H      -1.177267     -0.422639      7.052679
  H      -0.555433      1.325914      8.780089
  H      -2.221072      0.728124      8.920508
  H      -0.780577      4.855981      5.919414
  H      -0.486814      3.127639      5.742891
  H      -1.592840      4.656240      8.142928
  H      -0.204841      3.570300      8.068362
  H      -5.192579      3.929479      8.841600
  H      -3.949406      4.673690      7.820792
  H      -3.600936      2.093496      9.456341
  H      -2.923141      3.672951      9.882306
  C      -5.297148     -4.252318      8.596192
  C      -6.336736     -4.079759      7.485037
  C      -5.708234     -3.820445      6.146867
  C      -5.374174     -4.830674      5.239252
  C      -4.852259     -4.522922      3.985024
  C      -4.697797     -3.195254      3.591169
  C      -4.994815     -2.178175      4.505837
  C      -4.918172     -0.747406      4.081124
  O      -5.285119     -0.311741      3.008991
  N      -4.419404      0.095513      5.117899
  C      -3.333862     -0.327038      5.792556
  C      -5.464624     -2.497766      5.773584
  C      -2.165350      7.485974     -0.303512
  C      -1.963786      7.869029      1.157771
  C      -3.217154      7.721328      1.971576
  C      -4.097171      8.793009      2.147624
  C      -5.294161      8.628125      2.840653
  C      -5.633971      7.388239      3.361972
  C      -4.750223      6.306545      3.225980
  C      -5.217003      4.987053      3.767092
  O      -6.370131      4.604865      3.627032
  N      -4.281713      4.221781      4.464598
  C      -3.125831      4.679850      4.950288
  C      -3.559041      6.487053      2.529123
  C     -10.416219     -2.740300      5.168187
  C      -8.973224     -2.657648      4.693451
  C      -8.650273     -1.326970      4.077903
  C      -8.959694     -1.070777      2.738228
  C      -8.777144      0.196510      2.205259
  C      -8.295447      1.233790      2.988273
  C      -7.920510      0.990573      4.305230
  C      -7.474567      2.108189      5.223779
  O      -8.304987      2.901245      5.653083
  N      -6.170533      2.038435      5.689978
  C      -5.957722      2.659452      6.871662
  C      -8.100612     -0.288219      4.836234
  H      -4.661246     -5.127193      8.421470
  H      -4.625702     -3.386707      8.646560
  H      -5.764355     -4.368095      9.578565
  H      -6.998364     -4.952781      7.428317
  H      -6.994316     -3.232952      7.720383
  H      -5.556645     -5.869610      5.503826
  H      -4.598768     -5.328079      3.300105
  H      -4.372786     -2.954224      2.582202
  H      -3.041767     -1.370007      5.977256
  H      -5.697328     -1.679260      6.453972
  H      -1.235001      7.587978     -0.870141
  H      -2.507194      6.449287     -0.397359
  H      -2.921509      8.121027     -0.777544
  H      -1.170186      7.245852      1.594196
  H      -1.610104      8.906209      1.225825
  H      -3.840317      9.764641      1.732320
  H      -5.965533      9.473647      2.965339
  H      -6.576578      7.235265      3.880389
  H      -2.770428      5.717768      4.919763
  H      -2.885080      5.644920      2.378114
  H     -11.122532     -2.593502      4.343937
  H     -10.629604     -1.968046      5.916279
  H     -10.628882     -3.713365      5.621939
  H      -8.774356     -3.453282      3.960245
  H      -8.298764     -2.870440      5.532872
  H      -9.369325     -1.868256      2.123403
  H      -9.027240      0.382514      1.163361
  H      -8.172214      2.223581      2.550581
  H      -6.729126      2.816991      7.638054
  H      -7.820534     -0.486798      5.873571
  N      -3.132267      1.833762      3.453387
  N      -2.709943      1.800946      2.415493
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.365013665309
  N      -2.637417      0.736020      6.172986
  Mo     -3.939915      2.200715      5.279887
  N      -4.682772      2.892114      7.144562
  C      -4.285965      3.734517      8.262854
  C      -3.190159      3.054640      9.056642
  N      -2.084615      2.674850      8.194305
  C      -1.531686      1.350749      8.311945
  C      -1.415403      0.655590      6.945712
  C      -1.227609      3.733636      7.719181
  C      -1.186177      3.882009      6.181029
  N      -2.473297      3.726106      5.550106
  H      -0.588768      1.113898      6.383815
  H      -1.171021     -0.407768      7.074755
  H      -0.531907      1.351194      8.786849
  H      -2.195943      0.754316      8.948765
  H      -0.785558      4.877598      5.922057
  H      -0.491503      3.148976      5.745713
  H      -1.576047      4.679503      8.154134
  H      -0.188771      3.593214      8.067567
  H      -5.172384      3.950916      8.881317
  H      -3.939268      4.695901      7.848605
  H      -3.572455      2.122477      9.491344
  H      -2.890385      3.704234      9.901983
  C      -5.299632     -4.321827      8.563236
  C      -6.334707     -4.126095      7.452800
  C      -5.702262     -3.839072      6.122351
  C      -5.357418     -4.834554      5.202626
  C      -4.832013     -4.506367      3.955478
  C      -4.682351     -3.172653      3.581785
  C      -4.987826     -2.169345      4.509110
  C      -4.911102     -0.733343      4.102276
  O      -5.273294     -0.288618      3.031814
  N      -4.420295      0.104113      5.147241
  C      -3.332054     -0.316519      5.821247
  C      -5.463784     -2.509238      5.769824
  C      -2.174968      7.404580     -0.322724
  C      -1.978261      7.821582      1.130187
  C      -3.233396      7.688372      1.944203
  C      -4.113937      8.762758      2.099914
  C      -5.311932      8.609897      2.794415
  C      -5.652052      7.379395      3.337681
  C      -4.767927      6.295671      3.221870
  C      -5.232649      4.984420      3.784239
  O      -6.386369      4.599738      3.652552
  N      -4.294964      4.228547      4.487886
  C      -3.138768      4.692140      4.966522
  C      -3.575855      6.463912      2.522977
  C     -10.441860     -2.729844      5.112374
  C      -8.989505     -2.640959      4.666840
  C      -8.655965     -1.301788      4.075048
  C      -8.957780     -1.022107      2.737948
  C      -8.764955      0.252443      2.225180
  C      -8.281470      1.274405      3.027622
  C      -7.915784      1.007012      4.342785
  C      -7.470138      2.109009      5.277808
  O      -8.302974      2.892325      5.721416
  N      -6.163441      2.044612      5.740314
  C      -5.949251      2.671686      6.920163
  C      -8.104720     -0.278743      4.852741
  H      -4.663363     -5.193570      8.373766
  H      -4.629046     -3.456896      8.632428
  H      -5.771096     -4.456755      9.541315
  H      -6.995604     -4.998435      7.375786
  H      -6.992592     -3.284171      7.704536
  H      -5.535256     -5.878269      5.451807
  H      -4.571652     -5.300289      3.259884
  H      -4.353179     -2.916703      2.577710
  H      -3.035529     -1.358703      6.003006
  H      -5.704134     -1.702364      6.461438
  H      -1.243193      7.496149     -0.889145
  H      -2.513717      6.364920     -0.393681
  H      -2.931629      8.026623     -0.813227
  H      -1.183731      7.210913      1.582567
  H      -1.627808      8.861208      1.175546
  H      -3.856877      9.726993      1.667402
  H      -5.983720      9.457480      2.903180
  H      -6.595310      7.235622      3.857810
  H      -2.785322      5.730548      4.926634
  H      -2.901815      5.619110      2.387284
  H     -11.132051     -2.571809      4.276454
  H     -10.669627     -1.967478      5.866505
  H     -10.663217     -3.709088      5.548827
  H      -8.776524     -3.426796      3.926953
  H      -8.331934     -2.865078      5.517094
  H      -9.368874     -1.807711      2.108604
  H      -9.008575      0.456324      1.184963
  H      -8.149867      2.270960      2.608039
  H      -6.718078      2.832043      7.687957
  H      -7.828316     -0.495624      5.888695
  N      -3.133623      1.843683      3.486552
  N      -2.709423      1.808258      2.449483
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6191.715087505848
  N      -2.638813      0.741565      6.195524
  Mo     -3.943315      2.208668      5.310278
  N      -4.668963      2.900765      7.185014
  C      -4.261750      3.742952      8.299393
  C      -3.154817      3.065470      9.080610
  N      -2.059021      2.686908      8.205556
  C      -1.503952      1.363359      8.317715
  C      -1.406379      0.663902      6.952436
  C      -1.207638      3.746569      7.721681
  C      -1.184702      3.897289      6.183195
  N      -2.478983      3.739095      5.567865
  H      -0.588617      1.121750      6.376875
  H      -1.157461     -0.398248      7.082273
  H      -0.497443      1.366197      8.778356
  H      -2.158419      0.767906      8.965646
  H      -0.787985      4.893446      5.920384
  H      -0.494428      3.164938      5.739357
  H      -1.550824      4.691742      8.162601
  H      -0.164658      3.605364      8.057477
  H      -5.141378      3.956958      8.928418
  H      -3.921739      4.705468      7.882154
  H      -3.530838      2.133747      9.521746
  H      -2.845524      3.717185      9.920948
  C      -5.310643     -4.349706      8.566209
  C      -6.343129     -4.135410      7.456328
  C      -5.710888     -3.839944      6.126985
  C      -5.365409     -4.831044      5.202558
  C      -4.839306     -4.496663      3.957070
  C      -4.688057     -3.161037      3.590332
  C      -4.993265     -2.162015      4.522266
  C      -4.913473     -0.723454      4.124505
  O      -5.273587     -0.273605      3.055016
  N      -4.423575      0.110377      5.172423
  C      -3.330674     -0.311108      5.839179
  C      -5.471491     -2.508411      5.781000
  C      -2.202224      7.322642     -0.341865
  C      -2.004633      7.772039      1.101498
  C      -3.258598      7.653737      1.919987
  C      -4.138559      8.730889      2.058844
  C      -5.335162      8.590448      2.758757
  C      -5.674323      7.369693      3.324501
  C      -4.790777      6.283900      3.225396
  C      -5.251989      4.981126      3.809778
  O      -6.406250      4.593492      3.688318
  N      -4.309906      4.234153      4.516311
  C      -3.151079      4.701728      4.986016
  C      -3.600160      6.439470      2.520630
  C     -10.430557     -2.747001      5.004871
  C      -8.971690     -2.632730      4.585825
  C      -8.641159     -1.273030      4.040322
  C      -8.942840     -0.951795      2.712337
  C      -8.752524      0.338284      2.239078
  C      -8.272290      1.335760      3.073783
  C      -7.908910      1.028272      4.381118
  C      -7.468615      2.107125      5.343689
  O      -8.305979      2.871404      5.812407
  N      -6.157613      2.048857      5.795693
  C      -5.937166      2.673987      6.976583
  C      -8.094376     -0.273255      4.851360
  H      -4.681027     -5.224849      8.369587
  H      -4.633142     -3.491224      8.645839
  H      -5.785547     -4.490166      9.541998
  H      -7.008911     -5.003389      7.371608
  H      -6.994836     -3.291310      7.716938
  H      -5.543169     -5.876088      5.446768
  H      -4.579300     -5.287134      3.257247
  H      -4.357225     -2.900710      2.587814
  H      -3.030053     -1.353223      6.014118
  H      -5.712535     -1.705558      6.477059
  H      -1.271103      7.403498     -0.911267
  H      -2.538980      6.280902     -0.389380
  H      -2.960699      7.932330     -0.845152
  H      -1.208071      7.173143      1.566074
  H      -1.656361      8.813243      1.123625
  H      -3.882357      9.687422      1.608732
  H      -6.006572      9.440086      2.854209
  H      -6.616499      7.235508      3.849345
  H      -2.799382      5.740506      4.938297
  H      -2.926962      5.591934      2.397691
  H     -11.108555     -2.568348      4.163018
  H     -10.676477     -2.010118      5.778490
  H     -10.650693     -3.741257      5.407046
  H      -8.740452     -3.393712      3.825578
  H      -8.326268     -2.877829      5.439769
  H      -9.350894     -1.718747      2.058198
  H      -8.995110      0.573598      1.205186
  H      -8.141538      2.345644      2.687097
  H      -6.699923      2.833942      7.750038
  H      -7.816927     -0.521447      5.880741
  N      -3.142209      1.855597      3.514454
  N      -2.719070      1.819633      2.476658
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.367141519012
  N      -2.641827      0.750763      6.231918
  Mo     -3.949088      2.221110      5.357888
  N      -4.648379      2.914720      7.247902
  C      -4.225335      3.757144      8.355630
  C      -3.101029      3.084000      9.117164
  N      -2.020628      2.707376      8.222646
  C      -1.461913      1.384771      8.326543
  C      -1.393448      0.678009      6.963558
  C      -1.178523      3.768651      7.725193
  C      -1.184595      3.922849      6.186627
  N      -2.489636      3.760352      5.595886
  H      -0.590290      1.135200      6.366564
  H      -1.136880     -0.382151      7.094593
  H      -0.445229      1.391849      8.764523
  H      -2.100429      0.790938      8.991888
  H      -0.794422      4.919976      5.917705
  H      -0.501137      3.191690      5.729739
  H      -1.513635      4.712672      8.175220
  H      -0.129342      3.626571      8.041276
  H      -5.094107      3.967363      9.001004
  H      -3.896169      4.721387      7.933586
  H      -3.466822      2.153093      9.568604
  H      -2.777190      3.739509      9.949151
  C      -5.327509     -4.395786      8.567879
  C      -6.355664     -4.151848      7.459490
  C      -5.723822     -3.842086      6.132249
  C      -5.376509     -4.825863      5.200371
  C      -4.849177     -4.481206      3.957791
  C      -4.695859     -3.142495      3.602497
  C      -5.001379     -2.150639      4.541809
  C      -4.916697     -0.708081      4.158974
  O      -5.272725     -0.250096      3.090796
  N      -4.428733      0.120039      5.211690
  C      -3.328774     -0.302362      5.867636
  C      -5.483632     -2.507745      5.797031
  C      -2.245496      7.195493     -0.371255
  C      -2.045123      7.688915      1.057347
  C      -3.296989      7.595122      1.882300
  C      -4.174436      8.677247      1.995819
  C      -5.369157      8.557495      2.703416
  C      -5.708461      7.352745      3.302938
  C      -4.827175      6.263188      3.229281
  C      -5.283399      4.974792      3.848183
  O      -6.438484      4.583018      3.742500
  N      -4.335002      4.242375      4.560289
  C      -3.172578      4.717004      5.016170
  C      -3.638823      6.397490      2.515612
  C     -10.409968     -2.766489      4.835611
  C      -8.941760     -2.614495      4.461192
  C      -8.617056     -1.225823      3.988891
  C      -8.919504     -0.840533      2.677832
  C      -8.733863      0.471414      2.266866
  C      -8.258562      1.428936      3.150089
  C      -7.898088      1.059416      4.442594
  C      -7.466078      2.100632      5.446851
  O      -8.310390      2.833217      5.953934
  N      -6.148758      2.053690      5.883090
  C      -5.918739      2.676976      7.064982
  C      -8.077326     -0.264253      4.850108
  H      -4.708185     -5.275772      8.359397
  H      -4.639606     -3.547545      8.664184
  H      -5.807879     -4.545514      9.539861
  H      -7.028899     -5.012865      7.362068
  H      -6.997724     -3.304907      7.734800
  H      -5.553573     -5.873105      5.436514
  H      -4.589133     -5.265886      3.251210
  H      -4.362028     -2.874907      2.602701
  H      -3.021320     -1.344097      6.031977
  H      -5.726439     -1.711635      6.500213
  H      -1.315336      7.259344     -0.944827
  H      -2.581641      6.152425     -0.385936
  H      -3.005410      7.789228     -0.891481
  H      -1.247050      7.105010      1.538320
  H      -1.698477      8.728943      1.046659
  H      -3.918216      9.621154      1.519304
  H      -6.038782      9.410808      2.778725
  H      -6.648963      7.234721      3.834962
  H      -2.824316      5.756449      4.955718
  H      -2.968032      5.545272      2.412162
  H     -11.068148     -2.555235      3.985418
  H     -10.685133     -2.070560      5.636985
  H     -10.627386     -3.781881      5.183480
  H      -8.681086     -3.335465      3.671805
  H      -8.316043     -2.892605      5.320050
  H      -9.322837     -1.577057      1.986393
  H      -8.975496      0.755171      1.244835
  H      -8.129672      2.457524      2.815617
  H      -6.671968      2.836536      7.847074
  H      -7.797484     -0.560627      5.867241
  N      -3.154879      1.874421      3.558801
  N      -2.732482      1.837456      2.520148
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.367329170272
  N      -2.643080      0.761067      6.241248
  Mo     -3.949021      2.227217      5.359602
  N      -4.657079      2.924607      7.245994
  C      -4.238557      3.770628      8.352355
  C      -3.115792      3.099802      9.119463
  N      -2.031597      2.721306      8.230056
  C      -1.472121      1.398431      8.337969
  C      -1.398157      0.689248      6.976155
  C      -1.189494      3.783338      7.734603
  C      -1.191185      3.936281      6.195906
  N      -2.494315      3.770740      5.601155
  H      -0.593343      1.146208      6.381091
  H      -1.141638     -0.371363      7.107279
  H      -0.456868      1.406630      8.779338
  H      -2.112622      0.805558      9.002315
  H      -0.801748      4.933821      5.927424
  H      -0.505099      3.205726      5.741876
  H      -1.527603      4.727302      8.182612
  H      -0.141149      3.643198      8.054457
  H      -5.109381      3.981706      8.994716
  H      -3.908942      4.734199      7.929078
  H      -3.483005      2.170189      9.572443
  H      -2.794879      3.757966      9.950530
  C      -5.302591     -4.441915      8.524415
  C      -6.331459     -4.194463      7.418807
  C      -5.700214     -3.860510      6.097657
  C      -5.342887     -4.831890      5.156781
  C      -4.815928     -4.470928      3.919378
  C      -4.671388     -3.127874      3.579019
  C      -4.985546     -2.147274      4.527437
  C      -4.904244     -0.701927      4.154650
  O      -5.255598     -0.240347      3.086335
  N      -4.423017      0.124349      5.211892
  C      -3.324669     -0.294318      5.873593
  C      -5.469721     -2.520089      5.777710
  C      -2.216890      7.181613     -0.368358
  C      -2.024242      7.680291      1.059556
  C      -3.280933      7.590806      1.877711
  C      -4.157485      8.674487      1.983076
  C      -5.356369      8.558503      2.684366
  C      -5.700684      7.356036      3.285727
  C      -4.820514      6.265068      3.220259
  C      -5.281102      4.978777      3.840248
  O      -6.436248      4.588055      3.730009
  N      -4.336976      4.246758      4.558151
  C      -3.177549      4.724763      5.017293
  C      -3.627987      6.395512      2.512684
  C     -10.461069     -2.739599      4.889625
  C      -8.989414     -2.606233      4.521098
  C      -8.650638     -1.229273      4.025923
  C      -8.944975     -0.860796      2.708014
  C      -8.744848      0.443463      2.278175
  C      -8.263584      1.409567      3.149430
  C      -7.911594      1.054169      4.448222
  C      -7.473508      2.100629      5.442891
  O      -8.315370      2.841945      5.941570
  N      -6.157213      2.053557      5.883938
  C      -5.927421      2.685189      7.061477
  C      -8.104691     -0.260960      4.873798
  H      -4.673010     -5.312094      8.305508
  H      -4.625956     -3.585781      8.630522
  H      -5.782175     -4.609456      9.493940
  H      -6.995891     -5.061140      7.307777
  H      -6.982264     -3.357927      7.705302
  H      -5.512317     -5.882852      5.382003
  H      -4.548586     -5.246256      3.205166
  H      -4.336738     -2.847691      2.582924
  H      -3.014488     -1.335045      6.039168
  H      -5.720003     -1.733420      6.488857
  H      -1.283325      7.242421     -0.936817
  H      -2.553930      6.138766     -0.380968
  H      -2.973255      7.774118     -0.895204
  H      -1.229496      7.097426      1.547311
  H      -1.676601      8.719834      1.046882
  H      -3.897322      9.616626      1.505074
  H      -6.025255      9.412994      2.753340
  H      -6.644318      7.240974      3.812918
  H      -2.831342      5.764879      4.956108
  H      -2.957943      5.541937      2.415400
  H     -11.112603     -2.538387      4.031855
  H     -10.735024     -2.027037      5.676719
  H     -10.688794     -3.746820      5.254440
  H      -8.730438     -3.343584      3.746380
  H      -8.371007     -2.873398      5.388856
  H      -9.353163     -1.603653      2.026159
  H      -8.980099      0.714451      1.251160
  H      -8.123356      2.432167      2.801414
  H      -6.682625      2.850768      7.840298
  H      -7.830488     -0.545070      5.896285
  N      -3.145259      1.881333      3.564688
  N      -2.717063      1.844011      2.528347
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.191929789092
  N      -2.648091      0.767016      6.252068
  Mo     -3.953885      2.234533      5.372096
  N      -4.654989      2.935174      7.262160
  C      -4.231687      3.781967      8.365398
  C      -3.104456      3.111700      9.128254
  N      -2.023664      2.730655      8.235464
  C      -1.466399      1.406408      8.341401
  C      -1.400535      0.693905      6.980820
  C      -1.182672      3.791232      7.735139
  C      -1.191722      3.944121      6.196217
  N      -2.497994      3.779248      5.608093
  H      -0.598275      1.148221      6.379882
  H      -1.144230     -0.367282      7.112485
  H      -0.448551      1.413277      8.777200
  H      -2.104360      0.816019      9.010595
  H      -0.801847      4.941080      5.926076
  H      -0.508809      3.212156      5.739276
  H      -1.517374      4.735892      8.184628
  H      -0.132800      3.649810      8.050004
  H      -5.098945      3.993467      9.012571
  H      -3.903925      4.745490      7.940346
  H      -3.470876      2.183851      9.585599
  H      -2.778952      3.772090      9.955955
  C      -5.291858     -4.456273      8.516400
  C      -6.328093     -4.201150      7.419955
  C      -5.707272     -3.858051      6.095923
  C      -5.358800     -4.825952      5.148119
  C      -4.842079     -4.460604      3.907779
  C      -4.695844     -3.116461      3.573050
  C      -4.997907     -2.138895      4.528696
  C      -4.909433     -0.692149      4.162634
  O      -5.257729     -0.226506      3.094625
  N      -4.427669      0.130322      5.221780
  C      -3.326807     -0.287977      5.881582
  C      -5.476195     -2.516161      5.780706
  C      -2.225511      7.143748     -0.374971
  C      -2.029687      7.655366      1.048172
  C      -3.285541      7.576560      1.868982
  C      -4.158317      8.663956      1.967588
  C      -5.356624      8.557244      2.671766
  C      -5.703868      7.360515      3.283183
  C      -4.827371      6.266214      3.224541
  C      -5.288414      4.985090      3.854593
  O      -6.445538      4.596828      3.751827
  N      -4.343674      4.254782      4.572495
  C      -3.182919      4.732622      5.026582
  C      -3.635499      6.387116      2.513571
  C     -10.458226     -2.751161      4.847827
  C      -8.982099     -2.611122      4.498060
  C      -8.641353     -1.228792      4.018985
  C      -8.928276     -0.847636      2.702746
  C      -8.724601      0.460379      2.285366
  C      -8.249220      1.418546      3.168994
  C      -7.906258      1.050295      4.466920
  C      -7.473526      2.088764      5.470639
  O      -8.320540      2.818637      5.978248
  N      -6.154357      2.055703      5.907260
  C      -5.925873      2.691783      7.083516
  C      -8.100769     -0.268695      4.879342
  H      -4.663931     -5.325330      8.287663
  H      -4.615209     -3.600163      8.622850
  H      -5.765474     -4.629919      9.488031
  H      -6.993389     -5.067346      7.307320
  H      -6.976009     -3.366208      7.717969
  H      -5.528570     -5.877730      5.370249
  H      -4.583649     -5.233207      3.187089
  H      -4.369328     -2.832796      2.575098
  H      -3.014626     -1.328680      6.043469
  H      -5.719551     -1.732914      6.498029
  H      -1.292360      7.197099     -0.945274
  H      -2.564943      6.101451     -0.377191
  H      -2.981325      7.733200     -0.906341
  H      -1.235635      7.075054      1.540305
  H      -1.679902      8.693441      1.025173
  H      -3.895912      9.601688      1.481728
  H      -6.022724      9.414571      2.735259
  H      -6.647062      7.252731      3.813023
  H      -2.836582      5.772622      4.962471
  H      -2.968794      5.530210      2.421221
  H     -11.099862     -2.543183      3.984022
  H     -10.742936     -2.046373      5.638291
  H     -10.688061     -3.762503      5.200429
  H      -8.712588     -3.340910      3.719653
  H      -8.373439     -2.884881      5.370934
  H      -9.331987     -1.584488      2.011385
  H      -8.952882      0.740601      1.259092
  H      -8.105537      2.444610      2.832653
  H      -6.681186      2.861613      7.860982
  H      -7.829586     -0.562703      5.901011
  N      -3.151472      1.891555      3.576105
  N      -2.722078      1.854015      2.540129
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.373750231828
  N      -2.681482      0.775256      6.311599
  Mo     -3.991895      2.243310      5.426381
  N      -4.664171      3.007271      7.325114
  C      -4.193545      3.859822      8.398723
  C      -3.057760      3.178383      9.158792
  N      -1.998321      2.760291      8.257402
  C      -1.465808      1.421619      8.369381
  C      -1.433535      0.681799      7.019990
  C      -1.157236      3.805051      7.722584
  C      -1.195003      3.945921      6.178445
  N      -2.516299      3.783888      5.617586
  H      -0.632956      1.109048      6.393291
  H      -1.192668     -0.390902      7.167174
  H      -0.435797      1.411817      8.787229
  H      -2.105547      0.856196      9.062026
  H      -0.795481      4.937306      5.897396
  H      -0.529409      3.198694      5.717079
  H      -1.475830      4.761629      8.165781
  H      -0.098555      3.656933      8.019817
  H      -5.033703      4.111614      9.068919
  H      -3.840963      4.806737      7.953082
  H      -3.447598      2.274873      9.648201
  H      -2.695376      3.854728      9.962783
  C      -5.328366     -4.580470      8.467787
  C      -6.410249     -4.279805      7.431951
  C      -5.832136     -3.883363      6.102973
  C      -5.528251     -4.833410      5.120711
  C      -5.030227     -4.443965      3.877329
  C      -4.849307     -3.094563      3.583377
  C      -5.109981     -2.132603      4.570482
  C      -4.977061     -0.678592      4.245929
  O      -5.318837     -0.199771      3.176157
  N      -4.475779      0.128012      5.294557
  C      -3.360998     -0.279436      5.954809
  C      -5.584280     -2.534942      5.823452
  C      -2.279372      6.989308     -0.409524
  C      -2.059159      7.531043      1.005406
  C      -3.312798      7.498309      1.840417
  C      -4.163114      8.607918      1.919880
  C      -5.361698      8.543593      2.637727
  C      -5.730174      7.367033      3.283699
  C      -4.876389      6.252594      3.243799
  C      -5.333591      4.986670      3.907972
  O      -6.498008      4.602249      3.819196
  N      -4.387745      4.258198      4.615996
  C      -3.212183      4.734440      5.039434
  C      -3.682539      6.328685      2.517913
  C     -10.098355     -2.883506      4.746775
  C      -8.649637     -2.575077      4.354272
  C      -8.465173     -1.136872      3.940107
  C      -8.834112     -0.703706      2.655270
  C      -8.750295      0.645737      2.302801
  C      -8.312194      1.591824      3.230898
  C      -7.907248      1.165158      4.497917
  C      -7.516271      2.148746      5.553565
  O      -8.396542      2.803402      6.115290
  N      -6.184769      2.184265      5.976720
  C      -5.946195      2.801781      7.160017
  C      -7.983948     -0.185718      4.839692
  H      -4.712159     -5.442745      8.171774
  H      -4.653216     -3.713750      8.568083
  H      -5.763357     -4.795429      9.454764
  H      -7.086104     -5.140577      7.299496
  H      -7.039400     -3.453431      7.799630
  H      -5.713167     -5.891980      5.322280
  H      -4.803771     -5.201928      3.124760
  H      -4.522392     -2.788673      2.588584
  H      -3.041981     -1.318118      6.116881
  H      -5.799656     -1.774067      6.575647
  H      -1.346108      7.010231     -0.991211
  H      -2.640896      5.950852     -0.382224
  H      -3.030471      7.585633     -0.948238
  H      -1.272460      6.942668      1.505160
  H      -1.690230      8.559011      0.952589
  H      -3.884485      9.532036      1.406488
  H      -6.012263      9.419247      2.685718
  H      -6.673629      7.292303      3.826233
  H      -2.866998      5.775086      4.951691
  H      -3.034603      5.450897      2.443880
  H     -10.789414     -2.694139      3.912095
  H     -10.419612     -2.249794      5.587043
  H     -10.213920     -3.935328      5.050239
  H      -8.343255     -3.234255      3.524690
  H      -7.979859     -2.830245      5.196159
  H      -9.197085     -1.436580      1.929425
  H      -9.034238      0.963724      1.297346
  H      -8.251275      2.648243      2.964637
  H      -6.711518      3.023524      7.914043
  H      -7.651608     -0.510511      5.836731
  N      -3.220022      1.894132      3.614278
  N      -2.794299      1.841559      2.569835
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.376905283429
  N      -2.621618      0.764953      6.336320
  Mo     -3.956315      2.214059      5.438929
  N      -4.647896      2.984678      7.337487
  C      -4.172093      3.836145      8.405944
  C      -3.031248      3.170316      9.179368
  N      -1.964135      2.765051      8.285085
  C      -1.417619      1.436568      8.401088
  C      -1.372339      0.691487      7.056015
  C      -1.137799      3.817112      7.738049
  C      -1.176030      3.955057      6.189843
  N      -2.495260      3.772402      5.631726
  H      -0.575555      1.126215      6.427123
  H      -1.109506     -0.374410      7.225638
  H      -0.385479      1.441989      8.820714
  H      -2.052150      0.865986      9.096163
  H      -0.786679      4.951903      5.912198
  H      -0.502625      3.212738      5.730955
  H      -1.471075      4.773496      8.174542
  H      -0.074017      3.685701      8.034537
  H      -5.006508      4.097932      9.080489
  H      -3.807469      4.779888      7.961069
  H      -3.423311      2.271729      9.678156
  H      -2.674185      3.860891      9.976297
  C      -5.270831     -4.598658      8.480787
  C      -6.345864     -4.263743      7.438597
  C      -5.752388     -3.899446      6.102908
  C      -5.470404     -4.865212      5.126726
  C      -4.956679     -4.492056      3.877324
  C      -4.743170     -3.145846      3.575930
  C      -4.995598     -2.173414      4.554931
  C      -4.866829     -0.717084      4.242393
  O      -5.194469     -0.246037      3.160611
  N      -4.397674      0.084781      5.290446
  C      -3.279776     -0.299486      5.964365
  C      -5.475481     -2.562040      5.812755
  C      -2.337026      6.996618     -0.392783
  C      -2.130858      7.538557      1.028576
  C      -3.388852      7.479201      1.860278
  C      -4.262619      8.572848      1.935200
  C      -5.465130      8.485288      2.649242
  C      -5.812784      7.301048      3.298179
  C      -4.936366      6.203919      3.262733
  C      -5.352348      4.925590      3.932312
  O      -6.506276      4.505474      3.832761
  N      -4.387771      4.224062      4.636411
  C      -3.211025      4.716180      5.057767
  C      -3.737527      6.300793      2.538794
  C     -10.411276     -2.679982      4.698459
  C      -8.912751     -2.522293      4.388953
  C      -8.565358     -1.115741      3.947209
  C      -8.818700     -0.705165      2.626460
  C      -8.592302      0.615636      2.223482
  C      -8.119339      1.562541      3.138482
  C      -7.829322      1.159841      4.447837
  C      -7.437736      2.169622      5.475012
  O      -8.302991      2.911424      5.952343
  N      -6.121180      2.181554      5.947495
  C      -5.925114      2.805551      7.132879
  C      -8.048339     -0.168647      4.842596
  H      -4.689460     -5.486958      8.183230
  H      -4.560524     -3.756312      8.580533
  H      -5.717699     -4.795004      9.469447
  H      -7.050775     -5.099519      7.305199
  H      -6.947086     -3.411615      7.801728
  H      -5.678990     -5.920416      5.337619
  H      -4.744419     -5.258977      3.126378
  H      -4.402605     -2.846320      2.581622
  H      -2.937652     -1.332196      6.120880
  H      -5.688512     -1.794781      6.561236
  H      -1.400217      7.038653     -0.972850
  H      -2.677794      5.948892     -0.367901
  H      -3.100157      7.582502     -0.930618
  H      -1.334925      6.961348      1.529450
  H      -1.784947      8.572378      0.977375
  H      -4.000407      9.504104      1.420185
  H      -6.135521      9.349041      2.693553
  H      -6.757597      7.208504      3.839792
  H      -2.887423      5.764387      4.967979
  H      -3.071848      5.433168      2.472010
  H     -11.026954     -2.449949      3.813392
  H     -10.718388     -1.991097      5.502629
  H     -10.646266     -3.709405      5.019936
  H      -8.626070     -3.233799      3.594556
  H      -8.322519     -2.813621      5.278782
  H      -9.204489     -1.436064      1.906032
  H      -8.789763      0.911450      1.188712
  H      -7.948650      2.599164      2.840835
  H      -6.726450      3.083306      7.829690
  H      -7.816810     -0.469077      5.870994
  N      -3.189684      1.887747      3.621210
  N      -2.771705      1.844944      2.572234
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.379822154938
  N      -2.653922      0.775788      6.363395
  Mo     -3.980753      2.221961      5.447469
  N      -4.671776      3.024854      7.335269
  C      -4.178841      3.874656      8.395127
  C      -3.040165      3.208616      9.169913
  N      -1.972277      2.791256      8.283625
  C      -1.433423      1.461927      8.412061
  C      -1.399688      0.701835      7.076482
  C      -1.144504      3.830642      7.719536
  C      -1.182062      3.944849      6.169961
  N      -2.502571      3.767866      5.617115
  H      -0.603826      1.122953      6.439157
  H      -1.140659     -0.357978      7.257029
  H      -0.401155      1.464607      8.826601
  H      -2.067907      0.904310      9.115355
  H      -0.783615      4.933247      5.879267
  H      -0.518249      3.188304      5.722785
  H      -1.473445      4.794056      8.139508
  H      -0.082914      3.700238      8.015990
  H      -5.003025      4.151975      9.075542
  H      -3.804738      4.811913      7.945263
  H      -3.436135      2.318130      9.677793
  H      -2.682236      3.906253      9.957348
  C      -5.212805     -4.701289      8.462708
  C      -6.314776     -4.331277      7.462024
  C      -5.758874     -3.929098      6.120322
  C      -5.504026     -4.875485      5.119124
  C      -5.021592     -4.480192      3.867027
  C      -4.807184     -3.130785      3.589472
  C      -5.035441     -2.175489      4.588193
  C      -4.909480     -0.717359      4.278248
  O      -5.230637     -0.253950      3.190916
  N      -4.428238      0.088404      5.315259
  C      -3.314433     -0.291289      5.991487
  C      -5.489462     -2.584767      5.848458
  C      -2.324314      6.991596     -0.400502
  C      -2.098896      7.515167      1.023339
  C      -3.353231      7.471726      1.858866
  C      -4.206739      8.579061      1.943282
  C      -5.407185      8.507765      2.658324
  C      -5.772549      7.327268      3.301136
  C      -4.916321      6.216954      3.257103
  C      -5.350814      4.943734      3.923903
  O      -6.507090      4.537738      3.809944
  N      -4.399574      4.231318      4.634427
  C      -3.212531      4.713594      5.041283
  C      -3.719180      6.297159      2.531058
  C     -10.328157     -2.740806      4.682750
  C      -8.842967     -2.526417      4.355738
  C      -8.551632     -1.106366      3.932167
  C      -8.830221     -0.683734      2.623500
  C      -8.641183      0.645800      2.240562
  C      -8.179644      1.588486      3.162405
  C      -7.869807      1.174944      4.461658
  C      -7.493335      2.170693      5.508760
  O      -8.370816      2.875275      6.014319
  N      -6.170273      2.220082      5.952713
  C      -5.951734      2.888265      7.110190
  C      -8.052858     -0.162225      4.836983
  H      -4.639476     -5.574932      8.118530
  H      -4.507349     -3.862907      8.573796
  H      -5.632175     -4.934177      9.452405
  H      -7.019388     -5.164924      7.322096
  H      -6.905254     -3.493932      7.868284
  H      -5.706976     -5.931685      5.315062
  H      -4.831576     -5.230494      3.097082
  H      -4.481222     -2.811259      2.598613
  H      -2.971949     -1.323859      6.150353
  H      -5.691268     -1.831312      6.612609
  H      -1.392664      7.022413     -0.984357
  H      -2.683263      5.952066     -0.383143
  H      -3.078334      7.596239     -0.925566
  H      -1.314061      6.916686      1.513267
  H      -1.733463      8.545291      0.979134
  H      -3.931118      9.506389      1.434189
  H      -6.061604      9.380147      2.709099
  H      -6.715381      7.248186      3.844244
  H      -2.880638      5.756912      4.939338
  H      -3.071499      5.419768      2.456866
  H     -10.961118     -2.521414      3.810185
  H     -10.647272     -2.075485      5.498981
  H     -10.520307     -3.779637      4.991640
  H      -8.543236     -3.215276      3.548643
  H      -8.233411     -2.801340      5.231639
  H      -9.200839     -1.411326      1.896235
  H      -8.856258      0.951492      1.214817
  H      -8.036863      2.632138      2.880929
  H      -6.754040      3.237010      7.772249
  H      -7.810222     -0.470169      5.857487
  N      -3.224093      1.877709      3.627915
  N      -2.807169      1.826969      2.580677
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.381435363679
  N      -2.666801      0.760615      6.379042
  Mo     -3.991849      2.205179      5.454192
  N      -4.673389      3.031025      7.339395
  C      -4.166997      3.880523      8.389641
  C      -3.025642      3.215611      9.158526
  N      -1.958838      2.792038      8.275332
  C      -1.425266      1.461380      8.409097
  C      -1.405821      0.688417      7.081282
  C      -1.132958      3.820593      7.693266
  C      -1.174164      3.911710      6.142244
  N      -2.497697      3.738233      5.598465
  H      -0.613976      1.097973      6.432708
  H      -1.148199     -0.367444      7.274065
  H      -0.390608      1.461679      8.815539
  H      -2.056354      0.912386      9.121393
  H      -0.769405      4.893095      5.838366
  H      -0.519211      3.142691      5.704790
  H      -1.458424      4.790843      8.098522
  H      -0.071189      3.692499      7.986571
  H      -4.980299      4.165736      9.079969
  H      -3.789933      4.815408      7.936346
  H      -3.419411      2.328509      9.672913
  H      -2.668765      3.919604      9.939475
  C      -5.225863     -4.734065      8.517464
  C      -6.344290     -4.326086      7.549935
  C      -5.814714     -3.935522      6.193974
  C      -5.601438     -4.891469      5.192478
  C      -5.130087     -4.513920      3.932547
  C      -4.885053     -3.172453      3.646251
  C      -5.079557     -2.205583      4.639960
  C      -4.927825     -0.752761      4.307783
  O      -5.250817     -0.304648      3.214371
  N      -4.439437      0.065412      5.331271
  C      -3.328644     -0.308499      6.006469
  C      -5.523898     -2.597759      5.908729
  C      -2.426571      7.038862     -0.430637
  C      -2.148214      7.521310      0.998048
  C      -3.378396      7.477108      1.867715
  C      -4.213255      8.593738      1.997385
  C      -5.394034      8.524056      2.741867
  C      -5.757893      7.336454      3.370961
  C      -4.919196      6.216879      3.282526
  C      -5.354862      4.936827      3.936977
  O      -6.515761      4.544935      3.829053
  N      -4.406565      4.215623      4.642133
  C      -3.206397      4.687597      5.029064
  C      -3.741487      6.295451      2.526493
  C     -10.214992     -2.761369      4.585307
  C      -8.733793     -2.504874      4.276610
  C      -8.474512     -1.076757      3.867866
  C      -8.741402     -0.648874      2.559949
  C      -8.566464      0.685101      2.190951
  C      -8.124875      1.624246      3.123554
  C      -7.832142      1.206380      4.424147
  C      -7.483869      2.197077      5.486427
  O      -8.379001      2.865724      6.006685
  N      -6.166962      2.252229      5.940179
  C      -5.949959      2.929247      7.091345
  C      -8.008003     -0.133667      4.788069
  H      -4.686840     -5.618058      8.148389
  H      -4.496985     -3.917107      8.620510
  H      -5.625628     -4.967396      9.513876
  H      -7.069230     -5.144962      7.426948
  H      -6.901766     -3.477498      7.975541
  H      -5.822739     -5.941093      5.397507
  H      -4.969655     -5.271058      3.163822
  H      -4.553381     -2.864661      2.654534
  H      -2.981534     -1.340174      6.161309
  H      -5.702238     -1.836002      6.670304
  H      -1.513778      7.070610     -1.041533
  H      -2.801448      6.005740     -0.428056
  H      -3.185829      7.669042     -0.914568
  H      -1.361307      6.895921      1.447859
  H      -1.766258      8.548294      0.967974
  H      -3.938979      9.526570      1.500004
  H      -6.034907      9.402660      2.827147
  H      -6.686494      7.259412      3.937013
  H      -2.869241      5.727721      4.918508
  H      -3.109979      5.411028      2.417364
  H     -10.841972     -2.552811      3.706962
  H     -10.560724     -2.111645      5.402050
  H     -10.381078     -3.806426      4.883791
  H      -8.406997     -3.178988      3.468581
  H      -8.127479     -2.763274      5.158092
  H      -9.088244     -1.375316      1.821495
  H      -8.771618      0.996054      1.165509
  H      -7.988250      2.671183      2.852717
  H      -6.758293      3.340653      7.708748
  H      -7.783450     -0.445064      5.811081
  N      -3.254844      1.852775      3.626377
  N      -2.842782      1.801661      2.577131
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.382487215343
  N      -2.684009      0.771088      6.396564
  Mo     -4.006641      2.215158      5.465159
  N      -4.679866      3.052700      7.354288
  C      -4.164326      3.906267      8.393554
  C      -3.013865      3.246266      9.154284
  N      -1.947336      2.818770      8.273241
  C      -1.418527      1.486024      8.406166
  C      -1.415850      0.701550      7.084575
  C      -1.125064      3.839150      7.675464
  C      -1.172319      3.910898      6.123431
  N      -2.499840      3.739845      5.589857
  H      -0.630678      1.102089      6.421938
  H      -1.155881     -0.352716      7.285772
  H      -0.379466      1.484525      8.801433
  H      -2.043314      0.943484      9.129257
  H      -0.761826      4.886230      5.807823
  H      -0.525416      3.130986      5.693366
  H      -1.448641      4.814934      8.069557
  H      -0.061490      3.714455      7.964734
  H      -4.967349      4.190494      9.096611
  H      -3.794442      4.843027      7.936791
  H      -3.401708      2.360993      9.676341
  H      -2.658414      3.958065      9.929232
  C      -5.196808     -4.775387      8.528545
  C      -6.328710     -4.346994      7.585669
  C      -5.823050     -3.942943      6.223456
  C      -5.620810     -4.897050      5.217373
  C      -5.163412     -4.518210      3.953216
  C      -4.916791     -3.177181      3.668002
  C      -5.098853     -2.210491      4.664592
  C      -4.937335     -0.759286      4.324619
  O      -5.238146     -0.324923      3.219121
  N      -4.448196      0.067348      5.340213
  C      -3.337737     -0.299602      6.014653
  C      -5.536825     -2.603370      5.936574
  C      -2.460929      7.025721     -0.447384
  C      -2.151158      7.496716      0.979382
  C      -3.370031      7.471449      1.866122
  C      -4.185264      8.601356      2.007445
  C      -5.357027      8.549896      2.767090
  C      -5.731639      7.367532      3.400366
  C      -4.912424      6.235076      3.299670
  C      -5.359018      4.959479      3.956871
  O      -6.522219      4.575811      3.841567
  N      -4.417363      4.230667      4.661759
  C      -3.207230      4.692804      5.031002
  C      -3.743015      6.295494      2.529051
  C     -10.234260     -2.783112      4.497178
  C      -8.747569     -2.523560      4.216945
  C      -8.477897     -1.088793      3.840650
  C      -8.721232     -0.635366      2.536982
  C      -8.525048      0.701881      2.194023
  C      -8.087653      1.619104      3.149407
  C      -7.823822      1.177076      4.448248
  C      -7.489771      2.150495      5.531787
  O      -8.394430      2.799126      6.060585
  N      -6.169623      2.238803      5.972158
  C      -5.955354      2.953234      7.102203
  C      -8.018925     -0.167217      4.786624
  H      -4.667588     -5.654469      8.134062
  H      -4.464099     -3.963127      8.638645
  H      -5.584632     -5.026912      9.525626
  H      -7.054751     -5.166350      7.466462
  H      -6.875326     -3.502580      8.032769
  H      -5.840025     -5.947286      5.423450
  H      -5.014967     -5.273589      3.179854
  H      -4.590136     -2.866259      2.675172
  H      -2.980217     -1.329566      6.158110
  H      -5.711280     -1.843156      6.700980
  H      -1.557146      7.044590     -1.072627
  H      -2.853671      5.999052     -0.442652
  H      -3.216881      7.671893     -0.915679
  H      -1.370002      6.853650      1.414237
  H      -1.750313      8.517387      0.947233
  H      -3.902590      9.530539      1.507121
  H      -5.983286      9.438527      2.861351
  H      -6.654540      7.305167      3.978044
  H      -2.865098      5.730576      4.913662
  H      -3.127535      5.400278      2.412015
  H     -10.846164     -2.554787      3.612800
  H     -10.591264     -2.149399      5.321830
  H     -10.406625     -3.834275      4.771011
  H      -8.410108     -3.182607      3.401006
  H      -8.155518     -2.796381      5.103774
  H      -9.062736     -1.345319      1.779633
  H      -8.711059      1.033219      1.170851
  H      -7.934358      2.669447      2.900962
  H      -6.767312      3.406631      7.684557
  H      -7.813833     -0.499488      5.809746
  N      -3.281938      1.866349      3.630917
  N      -2.868538      1.820421      2.581914
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.383244234902
  N      -2.685602      0.759784      6.391352
  Mo     -4.008996      2.192677      5.443552
  N      -4.695886      3.041330      7.324837
  C      -4.179517      3.899867      8.359281
  C      -3.030620      3.245525      9.125990
  N      -1.954744      2.821115      8.257893
  C      -1.421364      1.490719      8.396171
  C      -1.414996      0.701355      7.076883
  C      -1.136285      3.838628      7.651729
  C      -1.167622      3.881549      6.097782
  N      -2.491745      3.705675      5.555723
  H      -0.631086      1.101717      6.412509
  H      -1.149150     -0.350380      7.286263
  H      -0.382368      1.495188      8.792726
  H      -2.044435      0.947007      9.120451
  H      -0.753378      4.851303      5.769419
  H      -0.518491      3.093107      5.688288
  H      -1.472515      4.819027      8.024267
  H      -0.073456      3.728490      7.952651
  H      -4.980992      4.184112      9.064227
  H      -3.811752      4.837395      7.901470
  H      -3.415269      2.357606      9.646523
  H      -2.688912      3.962358      9.903690
  C      -5.155935     -4.803335      8.574008
  C      -6.299078     -4.343650      7.657775
  C      -5.812087     -3.960623      6.283343
  C      -5.634888     -4.927001      5.282980
  C      -5.185218     -4.566781      4.009796
  C      -4.928230     -3.230812      3.708626
  C      -5.093443     -2.252654      4.697699
  C      -4.931537     -0.808694      4.328294
  O      -5.230189     -0.398621      3.213915
  N      -4.440207      0.038298      5.326979
  C      -3.333772     -0.317166      6.004940
  C      -5.516711     -2.627871      5.978847
  C      -2.486414      7.130127     -0.444324
  C      -2.150430      7.543586      0.995557
  C      -3.359946      7.502400      1.895743
  C      -4.164891      8.635091      2.076695
  C      -5.328346      8.572587      2.848535
  C      -5.706246      7.375658      3.453540
  C      -4.897937      6.239428      3.311489
  C      -5.352723      4.950499      3.939622
  O      -6.513789      4.569717      3.799718
  N      -4.418770      4.209423      4.642224
  C      -3.198345      4.663445      4.999609
  C      -3.735394      6.311748      2.531197
  C     -10.265433     -2.759595      4.491673
  C      -8.775206     -2.508681      4.220764
  C      -8.493233     -1.082015      3.818156
  C      -8.696608     -0.654108      2.499057
  C      -8.477983      0.675270      2.136037
  C      -8.054344      1.607963      3.083651
  C      -7.831754      1.191850      4.398895
  C      -7.509903      2.173572      5.482910
  O      -8.420314      2.812445      6.012904
  N      -6.191378      2.248130      5.926569
  C      -5.967551      2.966231      7.051044
  C      -8.053692     -0.143890      4.758177
  H      -4.658700     -5.692952      8.160403
  H      -4.398087     -4.011313      8.676728
  H      -5.528953     -5.054013      9.577820
  H      -7.044670     -5.148422      7.561168
  H      -6.816025     -3.484767      8.113490
  H      -5.864980     -5.973163      5.502171
  H      -5.055166     -5.331550      3.241352
  H      -4.608974     -2.927682      2.710185
  H      -2.963602     -1.343851      6.142777
  H      -5.676544     -1.856728      6.736449
  H      -1.590762      7.160975     -1.082002
  H      -2.892977      6.108568     -0.471756
  H      -3.240866      7.803608     -0.876775
  H      -1.373296      6.872945      1.395448
  H      -1.733678      8.560857      0.995567
  H      -3.879263      9.576252      1.599200
  H      -5.946583      9.463742      2.974911
  H      -6.623995      7.305377      4.039575
  H      -2.853044      5.699970      4.879274
  H      -3.126324      5.414797      2.387419
  H     -10.867903     -2.548481      3.595706
  H     -10.629736     -2.108174      5.299933
  H     -10.442693     -3.805337      4.785577
  H      -8.430849     -3.186050      3.422686
  H      -8.191527     -2.759267      5.121116
  H      -9.024143     -1.376257      1.745998
  H      -8.634222      0.988669      1.101454
  H      -7.882008      2.651103      2.815707
  H      -6.778307      3.456837      7.606054
  H      -7.887256     -0.456870      5.791632
  N      -3.306881      1.836983      3.602947
  N      -2.906257      1.799109      2.549503
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.383948915074
  N      -2.674980      0.755082      6.408316
  Mo     -4.002748      2.184462      5.464203
  N      -4.676293      3.029338      7.354341
  C      -4.157517      3.892320      8.385083
  C      -2.996223      3.243343      9.139991
  N      -1.923465      2.824176      8.264622
  C      -1.386360      1.494057      8.392991
  C      -1.396806      0.701980      7.075176
  C      -1.115941      3.844489      7.648305
  C      -1.157411      3.879411      6.094469
  N      -2.485400      3.699979      5.561241
  H      -0.623107      1.101157      6.398084
  H      -1.125831     -0.350021      7.281435
  H      -0.341851      1.501488      8.774109
  H      -1.996844      0.949338      9.127132
  H      -0.745286      4.847046      5.757431
  H      -0.509880      3.089391      5.685486
  H      -1.456359      4.823864      8.019239
  H      -0.050372      3.743573      7.942979
  H      -4.954781      4.167006      9.098525
  H      -3.805271      4.834117      7.924712
  H      -3.370325      2.352735      9.663490
  H      -2.652990      3.961638      9.915887
  C      -5.166514     -4.783734      8.633692
  C      -6.309923     -4.306915      7.728907
  C      -5.835984     -3.941404      6.345880
  C      -5.687058     -4.920563      5.353567
  C      -5.255739     -4.580913      4.069094
  C      -4.982302     -3.252794      3.749778
  C      -5.109837     -2.262205      4.732923
  C      -4.917526     -0.827119      4.346149
  O      -5.211857     -0.420729      3.229847
  N      -4.423233      0.025654      5.342401
  C      -3.308955     -0.323953      6.013929
  C      -5.522986     -2.616267      6.023835
  C      -2.609586      7.101282     -0.486100
  C      -2.224330      7.510557      0.942443
  C      -3.405381      7.481727      1.879922
  C      -4.193234      8.621838      2.086465
  C      -5.332573      8.569878      2.894487
  C      -5.703110      7.376055      3.510216
  C      -4.910196      6.232135      3.342450
  C      -5.358464      4.945358      3.979358
  O      -6.525837      4.572072      3.870083
  N      -4.419011      4.205709      4.675430
  C      -3.196732      4.658366      5.017960
  C      -3.772372      6.294213      2.526206
  C     -10.265659     -2.739965      4.304622
  C      -8.764484     -2.497455      4.094601
  C      -8.455688     -1.063187      3.740416
  C      -8.612127     -0.598045      2.426946
  C      -8.365231      0.737465      2.105897
  C      -7.965204      1.640294      3.092158
  C      -7.792243      1.186549      4.402490
  C      -7.486801      2.137566      5.517159
  O      -8.409567      2.733984      6.074744
  N      -6.166654      2.235575      5.956488
  C      -5.951129      2.945618      7.091008
  C      -8.037927     -0.155118      4.718540
  H      -4.689562     -5.684331      8.219982
  H      -4.393097     -4.006304      8.726046
  H      -5.534458     -5.023022      9.642066
  H      -7.072906     -5.097466      7.649461
  H      -6.801977     -3.434440      8.186126
  H      -5.930753     -5.960324      5.587083
  H      -5.153885     -5.355357      3.306424
  H      -4.681662     -2.965480      2.741423
  H      -2.925911     -1.347718      6.137646
  H      -5.656438     -1.835445      6.775940
  H      -1.734500      7.123366     -1.151810
  H      -3.027140      6.084089     -0.500968
  H      -3.370570      7.781904     -0.894906
  H      -1.441993      6.831733      1.317535
  H      -1.795531      8.522293      0.930385
  H      -3.913768      9.560180      1.600413
  H      -5.937612      9.466784      3.040577
  H      -6.602956      7.314594      4.123910
  H      -2.851788      5.694833      4.896969
  H      -3.176930      5.391948      2.362198
  H     -10.834365     -2.497217      3.394875
  H     -10.652634     -2.108128      5.117680
  H     -10.463892     -3.791456      4.561641
  H      -8.397334     -3.156555      3.291584
  H      -8.215831     -2.779514      5.008036
  H      -8.922799     -1.296449      1.645267
  H      -8.482660      1.079541      1.075611
  H      -7.770446      2.687380      2.857380
  H      -6.761824      3.429204      7.650931
  H      -7.901603     -0.499556      5.748942
  N      -3.310764      1.840099      3.618170
  N      -2.910285      1.811359      2.564179
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.384583405347
  N      -2.681742      0.748775      6.399332
  Mo     -4.009432      2.177025      5.457878
  N      -4.667319      3.014483      7.356348
  C      -4.144117      3.881822      8.383139
  C      -2.975556      3.236529      9.130237
  N      -1.906324      2.820206      8.249868
  C      -1.367914      1.490190      8.368420
  C      -1.394613      0.698873      7.049988
  C      -1.106549      3.840248      7.623386
  C      -1.148436      3.857839      6.070109
  N      -2.478354      3.679718      5.539664
  H      -0.628372      1.096523      6.364102
  H      -1.121014     -0.352375      7.254305
  H      -0.318648      1.498831      8.735844
  H      -1.967781      0.943859      9.109934
  H      -0.732964      4.819754      5.721152
  H      -0.504002      3.061702      5.669462
  H      -1.454764      4.820245      7.984247
  H      -0.039882      3.751059      7.918463
  H      -4.937297      4.150741      9.103349
  H      -3.802997      4.825550      7.919306
  H      -3.343759      2.344230      9.654883
  H      -2.631049      3.954446      9.906007
  C      -5.186863     -4.742896      8.702628
  C      -6.333160     -4.267251      7.800698
  C      -5.868263     -3.925901      6.408608
  C      -5.724650     -4.921747      5.432210
  C      -5.294856     -4.605727      4.141077
  C      -5.016080     -3.284394      3.799074
  C      -5.140126     -2.276592      4.765570
  C      -4.934610     -0.850644      4.352301
  O      -5.204154     -0.462919      3.224009
  N      -4.430384      0.015200      5.335472
  C      -3.311270     -0.331873      5.998747
  C      -5.553278     -2.606855      6.062951
  C      -2.699876      7.137997     -0.502731
  C      -2.270363      7.516103      0.921981
  C      -3.427727      7.492678      1.888723
  C      -4.193822      8.641064      2.128763
  C      -5.311848      8.595771      2.966566
  C      -5.683873      7.399797      3.577397
  C      -4.912486      6.246703      3.374381
  C      -5.363645      4.958829      4.006896
  O      -6.534041      4.592867      3.904424
  N      -4.422121      4.207061      4.687262
  C      -3.190111      4.647611      5.012367
  C      -3.794837      6.302642      2.530751
  C     -10.261579     -2.737312      4.189643
  C      -8.753986     -2.505894      4.019460
  C      -8.422862     -1.071333      3.687188
  C      -8.523947     -0.593659      2.372878
  C      -8.247114      0.741423      2.073348
  C      -7.866312      1.629623      3.081119
  C      -7.753787      1.163404      4.393653
  C      -7.473250      2.094570      5.531772
  O      -8.407043      2.666318      6.096392
  N      -6.154504      2.216196      5.965436
  C      -5.942758      2.926513      7.100528
  C      -8.035104     -0.175698      4.688315
  H      -4.717161     -5.649515      8.293734
  H      -4.406785     -3.971633      8.786460
  H      -5.550713     -4.972738      9.714555
  H      -7.103506     -5.052422      7.742475
  H      -6.813290     -3.383676      8.248975
  H      -5.969005     -5.956833      5.684261
  H      -5.194349     -5.394167      3.393040
  H      -4.712228     -3.015072      2.787302
  H      -2.917501     -1.353470      6.105840
  H      -5.678487     -1.812735      6.802076
  H      -1.842618      7.155978     -1.191050
  H      -3.135977      6.128858     -0.523317
  H      -3.459170      7.838071     -0.880369
  H      -1.491523      6.816827      1.265242
  H      -1.820709      8.520220      0.916176
  H      -3.913495      9.580884      1.646626
  H      -5.899065      9.499402      3.139692
  H      -6.567953      7.344345      4.213785
  H      -2.838543      5.682036      4.893911
  H      -3.214461      5.395199      2.344085
  H     -10.806089     -2.481348      3.268911
  H     -10.663821     -2.110291      4.998901
  H     -10.475226     -3.789175      4.431391
  H      -8.370624     -3.160903      3.220776
  H      -8.230479     -2.799404      4.943630
  H      -8.813723     -1.281295      1.574202
  H      -8.321450      1.094088      1.042872
  H      -7.645694      2.674483      2.860711
  H      -6.753877      3.400970      7.667455
  H      -7.946357     -0.530246      5.719150
  N      -3.344819      1.839439      3.600285
  N      -2.953096      1.824217      2.540972
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.385210619070
  N      -2.681017      0.750781      6.390770
  Mo     -4.010991      2.173199      5.448677
  N      -4.662239      2.997971      7.355714
  C      -4.137845      3.868497      8.380219
  C      -2.958402      3.232968      9.119106
  N      -1.889688      2.826765      8.234425
  C      -1.343011      1.499951      8.342286
  C      -1.383562      0.709077      7.023947
  C      -1.102599      3.852184      7.601218
  C      -1.144153      3.857028      6.049044
  N      -2.474626      3.672972      5.521287
  H      -0.627749      1.109137      6.328155
  H      -1.100621     -0.339572      7.226102
  H      -0.288599      1.515496      8.694412
  H      -1.928124      0.949084      9.092221
  H      -0.730649      4.816605      5.691400
  H      -0.498074      3.059531      5.654778
  H      -1.464353      4.829792      7.954624
  H      -0.034660      3.779523      7.897103
  H      -4.927822      4.127545      9.107686
  H      -3.811066      4.816310      7.914853
  H      -3.317305      2.337741      9.645203
  H      -2.615902      3.952481      9.894144
  C      -5.184502     -4.695793      8.746568
  C      -6.336601     -4.211935      7.855382
  C      -5.889384     -3.896580      6.450668
  C      -5.767886     -4.909179      5.488269
  C      -5.348796     -4.618797      4.187065
  C      -5.054459     -3.306817      3.822355
  C      -5.154093     -2.283454      4.775026
  C      -4.919519     -0.869388      4.339231
  O      -5.164717     -0.495767      3.201008
  N      -4.420507      0.006151      5.317365
  C      -3.298255     -0.333642      5.977032
  C      -5.562688     -2.587074      6.080467
  C      -2.717720      7.150653     -0.491714
  C      -2.280508      7.517392      0.933709
  C      -3.434626      7.497235      1.904336
  C      -4.192538      8.649264      2.152587
  C      -5.305450      8.608184      2.997455
  C      -5.681383      7.412416      3.606351
  C      -4.919177      6.255224      3.392941
  C      -5.371618      4.967286      4.023544
  O      -6.543359      4.604303      3.923142
  N      -4.428215      4.210558      4.695217
  C      -3.190872      4.646097      5.008031
  C      -3.805691      6.306824      2.543805
  C     -10.280902     -2.754605      4.093494
  C      -8.769588     -2.526990      3.955504
  C      -8.425373     -1.089235      3.652752
  C      -8.487069     -0.592031      2.343696
  C      -8.183901      0.742684      2.070187
  C      -7.813017      1.611640      3.098842
  C      -7.746950      1.127379      4.407917
  C      -7.475593      2.034674      5.567417
  O      -8.415312      2.544470      6.179724
  N      -6.154062      2.188792      5.977189
  C      -5.939579      2.897898      7.112933
  C      -8.057658     -0.210938      4.676881
  H      -4.731720     -5.611847      8.339448
  H      -4.392145     -3.936007      8.816334
  H      -5.539055     -4.913336      9.764488
  H      -7.120031     -4.985417      7.822820
  H      -6.794453     -3.314570      8.299548
  H      -6.020208     -5.937452      5.759673
  H      -5.265971     -5.420364      3.450924
  H      -4.756989     -3.055576      2.803947
  H      -2.888734     -1.350996      6.063727
  H      -5.667025     -1.779632      6.808311
  H      -1.862995      7.166251     -1.183177
  H      -3.161197      6.144820     -0.516226
  H      -3.473469      7.857938     -0.862990
  H      -1.506068      6.810056      1.270263
  H      -1.821469      8.517805      0.932527
  H      -3.908982      9.589057      1.672351
  H      -5.885186      9.515150      3.178085
  H      -6.561397      7.361008      4.248702
  H      -2.837872      5.680312      4.891599
  H      -3.229821      5.397174      2.353760
  H     -10.807203     -2.481799      3.167034
  H     -10.695879     -2.138775      4.904895
  H     -10.503480     -3.809169      4.314405
  H      -8.372141     -3.171270      3.154989
  H      -8.264500     -2.834987      4.884573
  H      -8.763024     -1.265039      1.527861
  H      -8.226256      1.110234      1.043140
  H      -7.569101      2.655040      2.897688
  H      -6.749705      3.359080      7.691671
  H      -8.001641     -0.580337      5.704291
  N      -3.366159      1.850152      3.582742
  N      -2.980870      1.852577      2.520885
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.385896631246
  N      -2.668516      0.747565      6.377906
  Mo     -4.003933      2.161727      5.437354
  N      -4.647647      2.975721      7.349217
  C      -4.121749      3.849026      8.371115
  C      -2.934031      3.222499      9.104606
  N      -1.866581      2.824029      8.215284
  C      -1.312099      1.499875      8.315269
  C      -1.363681      0.709071      6.997171
  C      -1.091765      3.855703      7.577294
  C      -1.131556      3.850392      6.026292
  N      -2.461838      3.658672      5.499624
  H      -0.614633      1.109027      6.294400
  H      -1.077171     -0.339255      7.197397
  H      -0.253425      1.520566      8.654910
  H      -1.885261      0.945991      9.072401
  H      -0.721656      4.809305      5.662332
  H      -0.481719      3.053974      5.636768
  H      -1.468804      4.830151      7.923474
  H      -0.023041      3.800223      7.875525
  H      -4.909946      4.103384      9.102306
  H      -3.804113      4.798163      7.902056
  H      -3.287072      2.325792      9.632468
  H      -2.591289      3.943063      9.878400
  C      -5.207535     -4.632354      8.812274
  C      -6.359757     -4.144452      7.923273
  C      -5.917648     -3.863222      6.509777
  C      -5.821547     -4.894954      5.564886
  C      -5.407287     -4.635439      4.255325
  C      -5.092991     -3.335526      3.865371
  C      -5.166987     -2.294473      4.800649
  C      -4.908303     -0.894045      4.339213
  O      -5.143660     -0.536048      3.193884
  N      -4.406640     -0.008732      5.307782
  C      -3.280482     -0.340836      5.962150
  C      -5.570611     -2.566797      6.114259
  C      -2.769867      7.180015     -0.487672
  C      -2.315035      7.530148      0.936440
  C      -3.457828      7.506560      1.920351
  C      -4.208207      8.659378      2.187052
  C      -5.310148      8.616209      3.046135
  C      -5.682922      7.417280      3.650661
  C      -4.928263      6.259037      3.418103
  C      -5.375674      4.967479      4.043917
  O      -6.550220      4.609527      3.957482
  N      -4.425902      4.204575      4.698808
  C      -3.184080      4.636387      4.999916
  C      -3.825169      6.312310      2.555394
  C     -10.286558     -2.759947      3.978574
  C      -8.771661     -2.542455      3.866065
  C      -8.410114     -1.102808      3.595459
  C      -8.424145     -0.582294      2.294249
  C      -8.094044      0.752354      2.053883
  C      -7.738964      1.598409      3.107722
  C      -7.727569      1.091895      4.409863
  C      -7.471165      1.962659      5.599930
  O      -8.416098      2.410856      6.252058
  N      -6.149023      2.163532      5.981084
  C      -5.927176      2.866060      7.118775
  C      -8.068734     -0.245431      4.645557
  H      -4.770072     -5.560272      8.414937
  H      -4.404176     -3.881853      8.864074
  H      -5.556540     -4.830784      9.836174
  H      -7.159057     -4.902195      7.911680
  H      -6.796502     -3.230542      8.355239
  H      -6.089466     -5.913941      5.856660
  H      -5.344197     -5.451862      3.533347
  H      -4.799662     -3.106072      2.840167
  H      -2.858663     -1.354343      6.034158
  H      -5.654931     -1.743510      6.827019
  H      -1.922733      7.197900     -1.188658
  H      -3.219011      6.176598     -0.517046
  H      -3.526112      7.894780     -0.843900
  H      -1.540894      6.815109      1.257441
  H      -1.849356      8.528013      0.940251
  H      -3.927233      9.601969      1.710194
  H      -5.883677      9.524399      3.241356
  H      -6.554730      7.364512      4.304397
  H      -2.831074      5.671125      4.887546
  H      -3.254359      5.402064      2.352232
  H     -10.797270     -2.465598      3.049808
  H     -10.707859     -2.155190      4.795227
  H     -10.521222     -3.816567      4.177206
  H      -8.366619     -3.175451      3.060316
  H      -8.281071     -2.869950      4.796614
  H      -8.682029     -1.237567      1.457897
  H      -8.099085      1.137792      1.032276
  H      -7.470693      2.640468      2.931532
  H      -6.734579      3.305099      7.718078
  H      -8.055942     -0.630960      5.668109
  N      -3.385727      1.849905      3.560540
  N      -3.011286      1.869448      2.494946
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.386657954416
  N      -2.659325      0.749504      6.377326
  Mo     -3.997382      2.158559      5.439984
  N      -4.628147      2.962012      7.357021
  C      -4.099252      3.836082      8.375998
  C      -2.903515      3.217368      9.103070
  N      -1.840199      2.823691      8.206344
  C      -1.281333      1.500791      8.299355
  C      -1.347664      0.708136      6.983030
  C      -1.075767      3.861036      7.564614
  C      -1.117969      3.851719      6.014556
  N      -2.449325      3.653699      5.492398
  H      -0.604399      1.104115      6.272141
  H      -1.062578     -0.341056      7.182385
  H      -0.218188      1.523370      8.625372
  H      -1.843312      0.946993      9.065071
  H      -0.712187      4.811318      5.647390
  H      -0.465722      3.057518      5.624539
  H      -1.464742      4.832110      7.907450
  H      -0.006105      3.818575      7.862664
  H      -4.885262      4.089160      9.110048
  H      -3.786772      4.785198      7.902783
  H      -3.252329      2.321149      9.634969
  H      -2.556560      3.939473      9.873088
  C      -5.246539     -4.583947      8.856949
  C      -6.393990     -4.098472      7.960605
  C      -5.943900     -3.837725      6.545734
  C      -5.857946     -4.880918      5.612641
  C      -5.439107     -4.640085      4.300986
  C      -5.111196     -3.347954      3.897752
  C      -5.174576     -2.296336      4.821184
  C      -4.903143     -0.903538      4.347114
  O      -5.122383     -0.558154      3.194138
  N      -4.398648     -0.013919      5.310385
  C      -3.269067     -0.340872      5.959398
  C      -5.580981     -2.549765      6.137817
  C      -2.840726      7.162726     -0.500207
  C      -2.363090      7.514696      0.915747
  C      -3.489763      7.498900      1.918221
  C      -4.230634      8.655596      2.193843
  C      -5.318625      8.619766      3.070721
  C      -5.686538      7.424408      3.684838
  C      -4.940626      6.262672      3.444137
  C      -5.381179      4.973523      4.078863
  O      -6.559500      4.622381      4.016640
  N      -4.423069      4.206477      4.715618
  C      -3.177929      4.634840      5.005776
  C      -3.851396      6.307907      2.562862
  C     -10.290489     -2.748690      3.858141
  C      -8.771393     -2.546606      3.777357
  C      -8.388236     -1.106057      3.546153
  C      -8.353615     -0.556794      2.257178
  C      -7.996375      0.776857      2.056538
  C      -7.657425      1.594191      3.138093
  C      -7.700998      1.060539      4.428533
  C      -7.456917      1.889135      5.649262
  O      -8.402634      2.250378      6.354130
  N      -6.138371      2.151863      5.997993
  C      -5.909890      2.842047      7.140806
  C      -8.073297     -0.275142      4.624773
  H      -4.811501     -5.517387      8.469929
  H      -4.441471     -3.834012      8.900217
  H      -5.597785     -4.770475      9.882396
  H      -7.202320     -4.846598      7.952651
  H      -6.822398     -3.175372      8.381561
  H      -6.137669     -5.893882      5.914809
  H      -5.385046     -5.465062      3.587758
  H      -4.815539     -3.131950      2.869879
  H      -2.838171     -1.351582      6.017134
  H      -5.659204     -1.716544      6.839786
  H      -2.003964      7.174931     -1.213890
  H      -3.294469      6.160954     -0.519929
  H      -3.599140      7.879887     -0.847302
  H      -1.587352      6.797000      1.227192
  H      -1.893163      8.510479      0.909475
  H      -3.953906      9.595716      1.709147
  H      -5.885084      9.531315      3.272072
  H      -6.547982      7.377105      4.352924
  H      -2.825452      5.670235      4.897622
  H      -3.288848      5.394209      2.351972
  H     -10.779959     -2.426498      2.927114
  H     -10.718714     -2.156895      4.680754
  H     -10.541345     -3.806687      4.028602
  H      -8.358512     -3.166038      2.965118
  H      -8.299866     -2.899602      4.709215
  H      -8.594011     -1.189725      1.398291
  H      -7.964261      1.183917      1.043608
  H      -7.364310      2.634642      2.993586
  H      -6.713587      3.255371      7.762838
  H      -8.106120     -0.679246      5.639888
  N      -3.405437      1.860921      3.551706
  N      -3.040559      1.898468      2.483596
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6198.550469816038
  N      -2.647455      0.754985      6.379425
  Mo     -3.989349      2.158778      5.445850
  N      -4.606072      2.952660      7.367425
  C      -4.075754      3.828550      8.382478
  C      -2.872045      3.217759      9.102938
  N      -1.812741      2.827564      8.199202
  C      -1.250945      1.505327      8.287607
  C      -1.331023      0.709339      6.973962
  C      -1.057420      3.869387      7.553851
  C      -1.104591      3.858138      6.004016
  N      -2.437687      3.654931      5.488014
  H      -0.592588      1.100478      6.255283
  H      -1.049733     -0.341077      7.173363
  H      -0.184302      1.528607      8.601665
  H      -1.803320      0.953109      9.061340
  H      -0.702978      4.818927      5.635366
  H      -0.451121      3.065906      5.611309
  H      -1.455208      4.837606      7.894749
  H       0.013026      3.836819      7.850110
  H      -4.859528      4.080966      9.119017
  H      -3.767794      4.777850      7.905686
  H      -3.214627      2.321844      9.639575
  H      -2.522185      3.942969      9.868168
  C      -5.290977     -4.535170      8.889131
  C      -6.433883     -4.055974      7.984223
  C      -5.973604     -3.811881      6.569922
  C      -5.894953     -4.864315      5.646867
  C      -5.466655     -4.639553      4.335890
  C      -5.122450     -3.354989      3.923571
  C      -5.178342     -2.294443      4.836731
  C      -4.891808     -0.907713      4.354611
  O      -5.102752     -0.570258      3.197296
  N      -4.386709     -0.015722      5.316078
  C      -3.255109     -0.336895      5.960354
  C      -5.593359     -2.531842      6.153794
  C      -2.907393      7.133154     -0.511075
  C      -2.410002      7.494142      0.895371
  C      -3.521937      7.487776      1.914200
  C      -4.256264      8.647942      2.192079
  C      -5.332015      8.620692      3.083813
  C      -5.693803      7.430646      3.711233
  C      -4.953900      6.265888      3.469144
  C      -5.387588      4.980848      4.116777
  O      -6.568983      4.636274      4.079768
  N      -4.420536      4.210388      4.734982
  C      -3.172608      4.636801      5.014253
  C      -3.876640      6.302349      2.572316
  C     -10.301496     -2.731880      3.741884
  C      -8.778261     -2.553377      3.691287
  C      -8.368332     -1.114094      3.503955
  C      -8.287467     -0.533632      2.230637
  C      -7.901665      0.797120      2.073086
  C      -7.574262      1.580164      3.182315
  C      -7.668451      1.017262      4.457321
  C      -7.429305      1.800492      5.706465
  O      -8.367593      2.069571      6.462812
  N      -6.119826      2.137704      6.017873
  C      -5.888718      2.819386      7.163761
  C      -8.075035     -0.314229      4.610941
  H      -4.854957     -5.472072      8.512369
  H      -4.487944     -3.782407      8.924113
  H      -5.644596     -4.711026      9.915459
  H      -7.247644     -4.798109      7.975021
  H      -6.858556     -3.126473      8.394462
  H      -6.187883     -5.871281      5.955968
  H      -5.419306     -5.470977      3.629839
  H      -4.818999     -3.151615      2.895473
  H      -2.816925     -1.345300      6.006424
  H      -5.667341     -1.690983      6.846836
  H      -2.080184      7.139109     -1.235723
  H      -3.362608      6.131954     -0.517890
  H      -3.668998      7.849367     -0.852755
  H      -1.631520      6.777190      1.201479
  H      -1.939633      8.489240      0.875082
  H      -3.984695      9.584019      1.696921
  H      -5.893742      9.534886      3.286013
  H      -6.546104      7.389354      4.391248
  H      -2.822406      5.673395      4.910121
  H      -3.320454      5.385635      2.358628
  H     -10.767948     -2.375860      2.811544
  H     -10.732828     -2.154204      4.572673
  H     -10.573119     -3.789304      3.879784
  H      -8.362393     -3.158081      2.869707
  H      -8.327153     -2.937807      4.621629
  H      -8.514379     -1.140475      1.349584
  H      -7.835520      1.227964      1.071761
  H      -7.256043      2.617667      3.072881
  H      -6.690364      3.212291      7.801715
  H      -8.149434     -0.738574      5.615855
  N      -3.422164      1.877320      3.545709
  N      -3.065404      1.933144      2.476039
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.387989565476
  N      -2.644431      0.758311      6.396268
  Mo     -3.987193      2.158122      5.463763
  N      -4.586542      2.952586      7.387445
  C      -4.051272      3.831925      8.394181
  C      -2.841322      3.227168      9.108720
  N      -1.788560      2.833978      8.197686
  C      -1.227426      1.511044      8.287177
  C      -1.323603      0.706447      6.979707
  C      -1.038952      3.876008      7.545996
  C      -1.095901      3.862387      5.996036
  N      -2.432341      3.655527      5.490609
  H      -0.589939      1.088750      6.251089
  H      -1.048626     -0.345001      7.183268
  H      -0.157500      1.532997      8.589379
  H      -1.771814      0.965069      9.070840
  H      -0.697763      4.823633      5.624886
  H      -0.444115      3.070227      5.599087
  H      -1.439391      4.843753      7.885519
  H       0.032776      3.847608      7.837309
  H      -4.830998      4.090457      9.132724
  H      -3.743032      4.778398      7.910533
  H      -3.179047      2.334342      9.653689
  H      -2.486037      3.957829      9.865666
  C      -5.316630     -4.521500      8.912982
  C      -6.459049     -4.052500      8.002699
  C      -5.990256     -3.810239      6.591027
  C      -5.905695     -4.865476      5.671896
  C      -5.465686     -4.644554      4.364849
  C      -5.117086     -3.361736      3.952286
  C      -5.180554     -2.297780      4.860381
  C      -4.892090     -0.911027      4.378408
  O      -5.101390     -0.578459      3.218744
  N      -4.386297     -0.017853      5.338946
  C      -3.253516     -0.334365      5.979342
  C      -5.605462     -2.531587      6.175245
  C      -2.971350      7.076776     -0.528837
  C      -2.456846      7.454859      0.866474
  C      -3.555358      7.461260      1.899724
  C      -4.285123      8.625325      2.172822
  C      -5.350545      8.609427      3.076566
  C      -5.705957      7.427202      3.721677
  C      -4.969972      6.259331      3.485732
  C      -5.397317      4.980781      4.150843
  O      -6.581110      4.642803      4.137713
  N      -4.422817      4.209711      4.755917
  C      -3.172683      4.635194      5.023849
  C      -3.902829      6.284325      2.575826
  C     -10.299466     -2.694824      3.620128
  C      -8.774310     -2.528978      3.590957
  C      -8.350439     -1.088112      3.456636
  C      -8.244342     -0.465439      2.205026
  C      -7.843635      0.864979      2.097858
  C      -7.520244      1.604798      3.236105
  C      -7.643446      1.001840      4.489950
  C      -7.400438      1.732212      5.767598
  O      -8.323212      1.910944      6.570674
  N      -6.104081      2.135686      6.047542
  C      -5.869773      2.814135      7.192953
  C      -8.071529     -0.327981      4.594096
  H      -4.872164     -5.455592      8.540005
  H      -4.522498     -3.759033      8.944099
  H      -5.671033     -4.696200      9.939021
  H      -7.270249     -4.797352      7.985203
  H      -6.889096     -3.124056      8.409151
  H      -6.201973     -5.871279      5.980975
  H      -5.413699     -5.477490      3.661053
  H      -4.802036     -3.162589      2.926966
  H      -2.810699     -1.341241      6.020155
  H      -5.686205     -1.688440      6.864534
  H      -2.152719      7.074374     -1.263009
  H      -3.425836      6.075385     -0.518327
  H      -3.736851      7.789133     -0.869433
  H      -1.674706      6.741744      1.171961
  H      -1.989181      8.450124      0.827378
  H      -4.018941      9.555358      1.663733
  H      -5.909419      9.526326      3.273909
  H      -6.550652      7.393799      4.411434
  H      -2.824828      5.672464      4.918190
  H      -3.352037      5.364052      2.364397
  H     -10.750370     -2.301076      2.697565
  H     -10.733093     -2.141459      4.465892
  H     -10.582586     -3.753447      3.718224
  H      -8.356602     -3.108715      2.752667
  H      -8.335481     -2.948678      4.512871
  H      -8.464145     -1.039327      1.300459
  H      -7.760299      1.328461      1.112557
  H      -7.187703      2.641583      3.168357
  H      -6.668271      3.205965      7.834384
  H      -8.170894     -0.781036      5.584783
  N      -3.441379      1.885899      3.553600
  N      -3.090166      1.953648      2.483070
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.388794261360
  N      -2.633309      0.755851      6.388631
  Mo     -3.974570      2.149409      5.447689
  N      -4.580160      2.937689      7.372997
  C      -4.048831      3.826125      8.376126
  C      -2.833649      3.231129      9.091695
  N      -1.777090      2.842064      8.184341
  C      -1.209560      1.522309      8.271999
  C      -1.308138      0.714573      6.966214
  C      -1.032445      3.883952      7.527366
  C      -1.081112      3.854293      5.978205
  N      -2.415868      3.643582      5.468877
  H      -0.578553      1.098019      6.234246
  H      -1.025719     -0.333985      7.172562
  H      -0.137849      1.552641      8.567539
  H      -1.745162      0.973811      9.060122
  H      -0.681990      4.811964      5.598789
  H      -0.427005      3.059149      5.592860
  H      -1.442258      4.851431      7.855648
  H       0.038476      3.867210      7.823910
  H      -4.828614      4.078826      9.116824
  H      -3.751980      4.774116      7.889395
  H      -3.164591      2.337286      9.639087
  H      -2.484658      3.966279      9.847773
  C      -5.349631     -4.456522      8.958587
  C      -6.486267     -3.988442      8.038913
  C      -6.015947     -3.777920      6.621776
  C      -5.942690     -4.849305      5.719825
  C      -5.496405     -4.656200      4.409310
  C      -5.127727     -3.385041      3.976629
  C      -5.179911     -2.306388      4.868362
  C      -4.866034     -0.933376      4.365758
  O      -5.044953     -0.617820      3.197319
  N      -4.366201     -0.029642      5.320609
  C      -3.233052     -0.340293      5.962704
  C      -5.614310     -2.511981      6.184617
  C      -3.014225      7.131584     -0.527116
  C      -2.478575      7.484774      0.867296
  C      -3.564067      7.482968      1.914393
  C      -4.283635      8.647440      2.213003
  C      -5.336475      8.625522      3.131733
  C      -5.689766      7.436481      3.766017
  C      -4.963703      6.267566      3.503457
  C      -5.389513      4.983327      4.158322
  O      -6.576537      4.655967      4.164289
  N      -4.412673      4.205292      4.750366
  C      -3.158181      4.627469      5.010822
  C      -3.909261      6.298609      2.579379
  C     -10.339351     -2.702200      3.548627
  C      -8.811292     -2.560193      3.539742
  C      -8.361164     -1.124765      3.429202
  C      -8.209602     -0.494390      2.186286
  C      -7.769521      0.826155      2.100856
  C      -7.447753      1.545758      3.253681
  C      -7.624196      0.937936      4.499316
  C      -7.380628      1.644123      5.791095
  O      -8.284525      1.757650      6.626773
  N      -6.095516      2.097566      6.042390
  C      -5.863524      2.784630      7.184447
  C      -8.095175     -0.379497      4.580077
  H      -4.915852     -5.401932      8.600787
  H      -4.543912     -3.706083      8.982636
  H      -5.708439     -4.611670      9.986499
  H      -7.305602     -4.724296      8.040533
  H      -6.904853     -3.047040      8.427747
  H      -6.251949     -5.846310      6.045289
  H      -5.453050     -5.501867      3.719971
  H      -4.806704     -3.205475      2.949203
  H      -2.780654     -1.343387      5.991967
  H      -5.683412     -1.656096      6.859585
  H      -2.205524      7.135022     -1.272516
  H      -3.475527      6.133069     -0.525942
  H      -3.779698      7.853908     -0.846867
  H      -1.697554      6.761619      1.151527
  H      -2.002681      8.477137      0.837584
  H      -4.018822      9.582850      1.712738
  H      -5.886886      9.543062      3.349773
  H      -6.524737      7.399144      4.467603
  H      -2.809880      5.665129      4.909086
  H      -3.364888      5.378451      2.350155
  H     -10.774322     -2.290970      2.625643
  H     -10.775134     -2.152584      4.396025
  H     -10.640201     -3.757548      3.630473
  H      -8.391182     -3.136822      2.700211
  H      -8.390273     -2.997056      4.461178
  H      -8.419856     -1.055701      1.271407
  H      -7.648899      1.295428      1.122020
  H      -7.079702      2.571165      3.202487
  H      -6.661537      3.173294      7.826275
  H      -8.230508     -0.837459      5.562888
  N      -3.443594      1.884694      3.532960
  N      -3.096924      1.965801      2.461349
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.389659534519
  N      -2.615206      0.764239      6.386633
  Mo     -3.962802      2.153922      5.448924
  N      -4.566549      2.934173      7.378112
  C      -4.040612      3.831253      8.377469
  C      -2.819700      3.242005      9.089420
  N      -1.763493      2.855894      8.180153
  C      -1.190587      1.538768      8.268406
  C      -1.289845      0.728651      6.963580
  C      -1.020901      3.897410      7.520700
  C      -1.074486      3.866454      5.970407
  N      -2.410572      3.655996      5.464338
  H      -0.562675      1.114776      6.230083
  H      -1.005514     -0.318828      7.170197
  H      -0.118540      1.575747      8.560127
  H      -1.720011      0.988162      9.058977
  H      -0.677108      4.824676      5.591033
  H      -0.421702      3.070921      5.583710
  H      -1.428628      4.865487      7.848901
  H       0.050513      3.880363      7.813936
  H      -4.819691      4.078894      9.120366
  H      -3.752661      4.781738      7.890918
  H      -3.137770      2.345223      9.639115
  H      -2.475769      3.982324      9.843329
  C      -5.371927     -4.414414      8.968639
  C      -6.505125     -3.960435      8.037402
  C      -6.028057     -3.760682      6.620263
  C      -5.957822     -4.835377      5.721973
  C      -5.503195     -4.650059      4.412963
  C      -5.120524     -3.383556      3.976909
  C      -5.168803     -2.300992      4.865741
  C      -4.845854     -0.929181      4.362204
  O      -5.016693     -0.613171      3.194070
  N      -4.347586     -0.024779      5.320224
  C      -3.209945     -0.331943      5.959155
  C      -5.614321     -2.499624      6.179634
  C      -3.019831      7.100876     -0.523805
  C      -2.486912      7.471805      0.867074
  C      -3.574028      7.474898      1.912423
  C      -4.300675      8.638968      2.196614
  C      -5.355704      8.621324      3.113141
  C      -5.703999      7.437060      3.759391
  C      -4.970638      6.268691      3.511492
  C      -5.394433      4.991984      4.183414
  O      -6.580454      4.661810      4.196959
  N      -4.410634      4.210057      4.759522
  C      -3.158177      4.636517      5.015513
  C      -3.914791      6.296570      2.589529
  C     -10.386605     -2.685128      3.471865
  C      -8.856086     -2.571032      3.478164
  C      -8.379158     -1.140768      3.417925
  C      -8.195717     -0.481066      2.193814
  C      -7.728073      0.833421      2.148623
  C      -7.405987      1.511432      3.325006
  C      -7.613069      0.875468      4.552914
  C      -7.346117      1.544565      5.856982
  O      -8.207118      1.564633      6.744919
  N      -6.080261      2.074565      6.056892
  C      -5.849283      2.757299      7.202058
  C      -8.117549     -0.431456      4.592404
  H      -4.934849     -5.362859      8.623429
  H      -4.567851     -3.663524      8.988841
  H      -5.735198     -4.557649      9.996513
  H      -7.319290     -4.701786      8.043323
  H      -6.930645     -3.017051      8.413219
  H      -6.277502     -5.828347      6.048700
  H      -5.463492     -5.497793      3.726446
  H      -4.794221     -3.212352      2.950311
  H      -2.755858     -1.334608      5.987734
  H      -5.680530     -1.641686      6.851942
  H      -2.210695      7.102386     -1.268451
  H      -3.474540      6.099680     -0.514011
  H      -3.789413      7.815176     -0.850854
  H      -1.701431      6.757027      1.159268
  H      -2.018715      8.466553      0.826930
  H      -4.039377      9.570070      1.687333
  H      -5.911487      9.537763      3.320127
  H      -6.540017      7.402209      4.459354
  H      -2.817628      5.677415      4.919106
  H      -3.364738      5.377138      2.371971
  H     -10.808187     -2.237483      2.559609
  H     -10.819400     -2.155794      4.333426
  H     -10.706722     -3.736616      3.517329
  H      -8.441271     -3.127779      2.622503
  H      -8.451976     -3.046777      4.386773
  H      -8.401931     -1.014685      1.262167
  H      -7.584852      1.325828      1.184776
  H      -7.013957      2.528899      3.307877
  H      -6.646579      3.143753      7.846222
  H      -8.271118     -0.910493      5.561597
  N      -3.448312      1.902766      3.525509
  N      -3.108132      1.996138      2.452172
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.390228452402
  N      -2.603931      0.768675      6.398580
  Mo     -3.956614      2.147324      5.451773
  N      -4.553629      2.935994      7.380348
  C      -4.029800      3.846887      8.367332
  C      -2.804169      3.269541      9.081063
  N      -1.749882      2.877304      8.172558
  C      -1.174660      1.561441      8.269518
  C      -1.277573      0.739543      6.971932
  C      -1.011221      3.913496      7.500940
  C      -1.069090      3.867077      5.950811
  N      -2.406713      3.652740      5.450380
  H      -0.552590      1.119463      6.233196
  H      -0.992985     -0.306394      7.186526
  H      -0.101371      1.603230      8.555607
  H      -1.699057      1.016576      9.067360
  H      -0.672487      4.821873      5.562079
  H      -0.417905      3.067531      5.570109
  H      -1.419861      4.884342      7.819948
  H       0.061061      3.901205      7.791169
  H      -4.806930      4.098132      9.111055
  H      -3.747877      4.794262      7.871235
  H      -3.115712      2.377404      9.641836
  H      -2.461348      4.020190      9.825197
  C      -5.403797     -4.406223      8.988567
  C      -6.530715     -3.951443      8.050733
  C      -6.043771     -3.757485      6.637059
  C      -5.980657     -4.833892      5.740449
  C      -5.516893     -4.655351      4.434068
  C      -5.117959     -3.393916      3.999030
  C      -5.158930     -2.309994      4.886155
  C      -4.821782     -0.944713      4.376614
  O      -4.983701     -0.635970      3.205304
  N      -4.329538     -0.034167      5.332883
  C      -3.192851     -0.332239      5.973663
  C      -5.613171     -2.501395      6.197806
  C      -3.058798      7.098799     -0.526462
  C      -2.515872      7.467734      0.861126
  C      -3.595963      7.469771      1.913693
  C      -4.321143      8.633585      2.202855
  C      -5.370294      8.615359      3.126027
  C      -5.714106      7.430741      3.773961
  C      -4.982199      6.262465      3.520815
  C      -5.403083      4.985873      4.195125
  O      -6.590681      4.662971      4.226204
  N      -4.415119      4.200772      4.760717
  C      -3.159771      4.630424      5.006661
  C      -3.932068      6.291330      2.592570
  C     -10.423929     -2.633833      3.395664
  C      -8.891065     -2.559840      3.412865
  C      -8.376272     -1.142102      3.388425
  C      -8.155533     -0.461945      2.181710
  C      -7.652193      0.840357      2.171677
  C      -7.327012      1.481613      3.367137
  C      -7.570108      0.824615      4.577867
  C      -7.292972      1.450082      5.898240
  O      -8.118289      1.385906      6.818440
  N      -6.055754      2.051554      6.071207
  C      -5.833678      2.740270      7.213095
  C      -8.114611     -0.465953      4.581115
  H      -4.968592     -5.356896      8.647458
  H      -4.597731     -3.656996      9.010180
  H      -5.772482     -4.545509     10.014989
  H      -7.346266     -4.691504      8.053429
  H      -6.955796     -3.005883      8.421303
  H      -6.313673     -5.822625      6.066515
  H      -5.483332     -5.503837      3.748212
  H      -4.785663     -3.226744      2.973737
  H      -2.734416     -1.332961      6.003873
  H      -5.675054     -1.641937      6.868644
  H      -2.255039      7.101909     -1.276851
  H      -3.512985      6.097451     -0.515224
  H      -3.830845      7.813523     -0.846490
  H      -1.728496      6.752474      1.146688
  H      -2.048423      8.462632      0.818712
  H      -4.063156      9.564932      1.692432
  H      -5.925067      9.531451      3.336978
  H      -6.545674      7.395123      4.479046
  H      -2.823973      5.672621      4.907997
  H      -3.383011      5.372134      2.371737
  H     -10.828223     -2.155668      2.491280
  H     -10.848228     -2.112787      4.266333
  H     -10.771170     -3.677414      3.416017
  H      -8.486228     -3.107814      2.547045
  H      -8.505858     -3.065516      4.313907
  H      -8.361955     -0.969730      1.235845
  H      -7.483586      1.349767      1.221074
  H      -6.909388      2.489379      3.378985
  H      -6.634446      3.124058      7.855266
  H      -8.296606     -0.958675      5.538350
  N      -3.456121      1.897934      3.522601
  N      -3.119269      1.997550      2.448345
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.389806666335
  N      -2.576342      0.772693      6.401105
  Mo     -3.948469      2.133894      5.434945
  N      -4.561910      2.948882      7.363288
  C      -4.052044      3.891773      8.332794
  C      -2.827554      3.327090      9.059566
  N      -1.770006      2.923443      8.164228
  C      -1.184998      1.614275      8.284538
  C      -1.259692      0.780188      6.992095
  C      -1.026327      3.941469      7.472643
  C      -1.088188      3.865890      5.922953
  N      -2.425452      3.654523      5.419757
  H      -0.530332      1.167013      6.262390
  H      -0.958769     -0.258732      7.218412
  H      -0.116060      1.676406      8.582193
  H      -1.713305      1.068507      9.079120
  H      -0.686604      4.810983      5.516071
  H      -0.442812      3.055186      5.560559
  H      -1.416641      4.923676      7.779164
  H       0.047811      3.919783      7.755405
  H      -4.829307      4.137603      9.078567
  H      -3.790061      4.837552      7.827128
  H      -3.126863      2.438450      9.631265
  H      -2.497286      4.092872      9.795886
  C      -5.373339     -4.445704      8.978452
  C      -6.492877     -3.977114      8.039350
  C      -6.010588     -3.779037      6.627701
  C      -5.970929     -4.843556      5.716210
  C      -5.515979     -4.656929      4.407356
  C      -5.098770     -3.397028      3.983634
  C      -5.113454     -2.325446      4.888961
  C      -4.762290     -0.967875      4.374501
  O      -4.919705     -0.653391      3.206328
  N      -4.285165     -0.047132      5.333289
  C      -3.146926     -0.336100      5.984749
  C      -5.561727     -2.524131      6.199613
  C      -2.964875      7.138376     -0.497230
  C      -2.459221      7.497200      0.908084
  C      -3.569123      7.478983      1.928641
  C      -4.315620      8.632716      2.205621
  C      -5.389533      8.595912      3.100922
  C      -5.737889      7.402195      3.730584
  C      -4.985681      6.242138      3.486286
  C      -5.418955      4.964168      4.150305
  O      -6.602656      4.627579      4.147166
  N      -4.434276      4.174238      4.722176
  C      -3.183803      4.623883      4.970835
  C      -3.912416      6.291850      2.589049
  C     -10.528059     -2.585080      3.400414
  C      -8.993682     -2.555802      3.404855
  C      -8.435431     -1.154236      3.409494
  C      -8.199677     -0.459689      2.213068
  C      -7.671474      0.837554      2.223976
  C      -7.340941      1.447992      3.434282
  C      -7.578573      0.764623      4.635039
  C      -7.275019      1.379009      5.948631
  O      -8.062251      1.293541      6.897967
  N      -6.043210      2.013484      6.076416
  C      -5.834391      2.710783      7.216027
  C      -8.144308     -0.512618      4.612843
  H      -4.956076     -5.404671      8.636872
  H      -4.546451     -3.719592      9.014989
  H      -5.750391     -4.580844     10.002632
  H      -7.303726     -4.722787      8.056504
  H      -6.919004     -3.031396      8.408448
  H      -6.319569     -5.829743      6.033525
  H      -5.500723     -5.496979      3.710779
  H      -4.781705     -3.220936      2.955622
  H      -2.692799     -1.336406      6.050567
  H      -5.603631     -1.675448      6.885833
  H      -2.144165      7.156768     -1.228834
  H      -3.410804      6.133520     -0.508179
  H      -3.736166      7.848822     -0.828176
  H      -1.672082      6.786409      1.204610
  H      -1.997056      8.494594      0.888946
  H      -4.052306      9.570224      1.709885
  H      -5.959829      9.503654      3.305370
  H      -6.587195      7.352945      4.412691
  H      -2.863422      5.670134      4.867247
  H      -3.342257      5.382071      2.382278
  H     -10.935265     -2.082426      2.510916
  H     -10.933763     -2.072950      4.285188
  H     -10.902223     -3.619678      3.404016
  H      -8.612409     -3.097372      2.524501
  H      -8.623461     -3.093037      4.292412
  H      -8.419088     -0.948354      1.260580
  H      -7.498034      1.362405      1.283711
  H      -6.923361      2.456275      3.461757
  H      -6.642790      3.094263      7.855721
  H      -8.316665     -1.023389      5.561734
  N      -3.428805      1.860807      3.514378
  N      -3.090124      1.936385      2.435841
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.390767601330
  N      -2.562395      0.771172      6.419920
  Mo     -3.922777      2.133596      5.450174
  N      -4.540366      2.931541      7.374667
  C      -4.031937      3.864485      8.348702
  C      -2.806462      3.307560      9.079239
  N      -1.744514      2.909098      8.183606
  C      -1.160950      1.598613      8.300030
  C      -1.242713      0.762288      7.009981
  C      -1.004987      3.937857      7.502207
  C      -1.055266      3.872284      5.952648
  N      -2.388886      3.650994      5.445212
  H      -0.510987      1.139821      6.277003
  H      -0.950485     -0.278407      7.239982
  H      -0.090372      1.653927      8.594866
  H      -1.688382      1.057108      9.098213
  H      -0.657722      4.823181      5.554938
  H      -0.401263      3.069167      5.585932
  H      -1.414416      4.912724      7.808229
  H       0.066727      3.929399      7.795581
  H      -4.814848      4.117661      9.086169
  H      -3.758059      4.807175      7.840335
  H      -3.113634      2.422067      9.652752
  H      -2.474321      4.073239      9.813386
  C      -5.417871     -4.397275      9.011633
  C      -6.529538     -3.945214      8.054002
  C      -6.027085     -3.759697      6.645173
  C      -5.979673     -4.834366      5.745809
  C      -5.508024     -4.661618      4.441015
  C      -5.085494     -3.406477      4.010265
  C      -5.108831     -2.324548      4.901657
  C      -4.754857     -0.966554      4.386604
  O      -4.898058     -0.665748      3.210432
  N      -4.271879     -0.048511      5.342284
  C      -3.135575     -0.336220      5.993694
  C      -5.569883     -2.510213      6.211298
  C      -3.105558      7.101567     -0.544994
  C      -2.548986      7.469594      0.837640
  C      -3.618353      7.464516      1.900779
  C      -4.347408      8.623835      2.197739
  C      -5.389111      8.598243      3.129479
  C      -5.720717      7.410898      3.778679
  C      -4.982663      6.247067      3.519495
  C      -5.394781      4.970739      4.200070
  O      -6.581265      4.644691      4.240320
  N      -4.400353      4.182021      4.752916
  C      -3.150235      4.624240      5.003598
  C      -3.942046      6.283336      2.581355
  C     -10.540646     -2.533223      3.307227
  C      -9.006087     -2.535963      3.328215
  C      -8.421782     -1.145002      3.357154
  C      -8.151705     -0.440886      2.174113
  C      -7.594804      0.839690      2.208653
  C      -7.264254      1.430794      3.427141
  C      -7.547613      0.748312      4.616736
  C      -7.234236      1.324846      5.948117
  O      -7.987382      1.161885      6.917541
  N      -6.034666      2.012848      6.073526
  C      -5.816791      2.705000      7.215047
  C      -8.146315     -0.517417      4.573589
  H      -4.984907     -5.353857      8.683844
  H      -4.604743     -3.656388      9.043754
  H      -5.803690     -4.526517     10.033312
  H      -7.342864     -4.687772      8.055852
  H      -6.960864     -2.997313      8.411469
  H      -6.333902     -5.817038      6.068396
  H      -5.488230     -5.508713      3.752661
  H      -4.753623     -3.239988      2.984783
  H      -2.675795     -1.335338      6.042404
  H      -5.621882     -1.652434      6.885123
  H      -2.310622      7.110328     -1.304868
  H      -3.555052      6.098045     -0.530920
  H      -3.884849      7.813280     -0.854325
  H      -1.755002      6.757313      1.112423
  H      -2.086205      8.465821      0.792536
  H      -4.098876      9.557076      1.685783
  H      -5.948051      9.510616      3.346182
  H      -6.546484      7.369564      4.490237
  H      -2.827821      5.670831      4.912135
  H      -3.390545      5.367257      2.353460
  H     -10.920596     -2.003753      2.421142
  H     -10.942084     -2.024923      4.196166
  H     -10.938017     -3.559027      3.289267
  H      -8.626788     -3.071279      2.443168
  H      -8.651379     -3.092483      4.211333
  H      -8.365644     -0.912403      1.211093
  H      -7.393283      1.369262      1.275789
  H      -6.818127      2.425375      3.471814
  H      -6.619056      3.082745      7.857404
  H      -8.356683     -1.029351      5.515668
  N      -3.413963      1.881310      3.523536
  N      -3.076209      1.980059      2.449639
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.390759665711
  N      -2.564161      0.760582      6.387384
  Mo     -3.938946      2.117485      5.435669
  N      -4.534675      2.917993      7.359791
  C      -4.016159      3.850975      8.327330
  C      -2.781179      3.298812      9.045845
  N      -1.726749      2.897809      8.140349
  C      -1.145404      1.585092      8.252323
  C      -1.237494      0.750358      6.961842
  C      -0.996235      3.927041      7.449681
  C      -1.058188      3.854491      5.901425
  N      -2.397056      3.628525      5.409606
  H      -0.514033      1.129564      6.221086
  H      -0.939879     -0.289964      7.186134
  H      -0.072980      1.634153      8.542123
  H      -1.671165      1.045809      9.053233
  H      -0.665057      4.803573      5.495009
  H      -0.406024      3.050670      5.531675
  H      -1.408331      4.901130      7.754563
  H       0.077655      3.924032      7.735595
  H      -4.792752      4.107138      9.070263
  H      -3.745996      4.791737      7.811835
  H      -3.085761      2.415201      9.624118
  H      -2.439959      4.064416      9.775282
  C      -5.412855     -4.374752      9.091804
  C      -6.538466     -3.936887      8.144642
  C      -6.051677     -3.760556      6.727279
  C      -6.018221     -4.845039      5.838808
  C      -5.567386     -4.686416      4.525293
  C      -5.151943     -3.436113      4.075768
  C      -5.157485     -2.344737      4.954945
  C      -4.802806     -0.994138      4.417621
  O      -4.973058     -0.707882      3.241209
  N      -4.293604     -0.067302      5.349269
  C      -3.151050     -0.350817      5.982564
  C      -5.601177     -2.515121      6.273650
  C      -3.091549      7.164979     -0.495731
  C      -2.550846      7.507347      0.899512
  C      -3.631338      7.485096      1.951373
  C      -4.366784      8.638436      2.256244
  C      -5.414822      8.598899      3.179833
  C      -5.748388      7.402739      3.811374
  C      -5.008035      6.243966      3.540390
  C      -5.415805      4.956315      4.200543
  O      -6.601293      4.626244      4.234450
  N      -4.417747      4.166663      4.741262
  C      -3.161170      4.603404      4.975022
  C      -3.957007      6.294230      2.614014
  C     -10.477260     -2.545866      3.270262
  C      -8.942754     -2.530078      3.282078
  C      -8.375438     -1.133338      3.295881
  C      -8.111464     -0.433531      2.109847
  C      -7.567369      0.851223      2.140349
  C      -7.245228      1.455636      3.355753
  C      -7.521883      0.776027      4.546740
  C      -7.241958      1.350869      5.890475
  O      -8.036696      1.207297      6.828888
  N      -6.027733      1.997488      6.061017
  C      -5.812467      2.697168      7.197838
  C      -8.104700     -0.497713      4.508504
  H      -4.972227     -5.327840      8.763868
  H      -4.610826     -3.621870      9.108878
  H      -5.785301     -4.504262     10.118452
  H      -7.348610     -4.683409      8.157972
  H      -6.971782     -2.989905      8.502551
  H      -6.368103     -5.824365      6.176637
  H      -5.558687     -5.541266      3.846067
  H      -4.836113     -3.278662      3.043308
  H      -2.693541     -1.351523      6.023542
  H      -5.640740     -1.648679      6.937428
  H      -2.287630      7.186784     -1.245991
  H      -3.541740      6.161488     -0.504690
  H      -3.866881      7.882910     -0.801310
  H      -1.761499      6.788576      1.171151
  H      -2.085455      8.504452      0.877433
  H      -4.116270      9.579316      1.758971
  H      -5.976756      9.507812      3.404285
  H      -6.579067      7.350544      4.516975
  H      -2.832944      5.648092      4.875885
  H      -3.396499      5.383569      2.384565
  H     -10.865853     -2.029311      2.379853
  H     -10.878156     -2.031199      4.155969
  H     -10.863712     -3.576083      3.266081
  H      -8.560821     -3.069139      2.400360
  H      -8.572283     -3.070323      4.168703
  H      -8.318031     -0.911959      1.148310
  H      -7.367099      1.377645      1.204722
  H      -6.807861      2.453719      3.395767
  H      -6.615541      3.076801      7.836588
  H      -8.309222     -1.010623      5.450368
  N      -3.454579      1.856799      3.502740
  N      -3.125557      1.953596      2.425665
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.391122187058
  N      -2.534730      0.748717      6.383747
  Mo     -3.911612      2.095342      5.414612
  N      -4.527402      2.894717      7.335806
  C      -4.024245      3.839004      8.301258
  C      -2.792878      3.297146      9.033828
  N      -1.728528      2.898246      8.140223
  C      -1.141285      1.589476      8.261135
  C      -1.215975      0.748898      6.973369
  C      -0.997817      3.926365      7.448872
  C      -1.044514      3.842539      5.900557
  N      -2.377185      3.611630      5.393425
  H      -0.484763      1.126061      6.239774
  H      -0.917906     -0.289522      7.207181
  H      -0.071800      1.646600      8.559738
  H      -1.670749      1.049749      9.059067
  H      -0.649032      4.789702      5.492153
  H      -0.386721      3.038204      5.543439
  H      -1.418169      4.900070      7.742834
  H       0.073347      3.932156      7.744470
  H      -4.808149      4.093446      9.037174
  H      -3.757954      4.778471      7.782430
  H      -3.095671      2.414011      9.613465
  H      -2.463734      4.068485      9.762845
  C      -5.433876     -4.293014      9.131206
  C      -6.551568     -3.873056      8.167223
  C      -6.057333     -3.732032      6.749718
  C      -6.036015     -4.831656      5.880439
  C      -5.573711     -4.703951      4.567405
  C      -5.132940     -3.469420      4.098887
  C      -5.127214     -2.362476      4.960030
  C      -4.745116     -1.027712      4.404138
  O      -4.885948     -0.758420      3.220266
  N      -4.247278     -0.090521      5.333375
  C      -3.110038     -0.366436      5.978772
  C      -5.583319     -2.502121      6.277554
  C      -3.139127      7.225549     -0.496562
  C      -2.578643      7.544169      0.896636
  C      -3.645139      7.503681      1.961949
  C      -4.379428      8.650412      2.293033
  C      -5.416659      8.594150      3.228065
  C      -5.739817      7.387735      3.845258
  C      -4.998695      6.235007      3.549140
  C      -5.399752      4.938618      4.196266
  O      -6.584471      4.606447      4.237175
  N      -4.397295      4.143575      4.722798
  C      -3.143168      4.585795      4.964482
  C      -3.959896      6.302305      2.610792
  C     -10.534453     -2.508794      3.237369
  C      -9.000347     -2.533863      3.225758
  C      -8.396486     -1.152503      3.262566
  C      -8.110325     -0.444017      2.086249
  C      -7.536249      0.827946      2.134769
  C      -7.206639      1.407238      3.359435
  C      -7.503049      0.718782      4.541607
  C      -7.198954      1.272236      5.886191
  O      -7.955437      1.088454      6.848820
  N      -6.006882      1.967728      6.028576
  C      -5.801966      2.663016      7.168934
  C      -8.116082     -0.539360      4.484344
  H      -4.997036     -5.256007      8.828399
  H      -4.625721     -3.546561      9.138080
  H      -5.813991     -4.396363     10.157828
  H      -7.364295     -4.616161      8.197220
  H      -6.982978     -2.915600      8.497997
  H      -6.403609     -5.798714      6.233426
  H      -5.573980     -5.570818      3.904059
  H      -4.807239     -3.336083      3.066729
  H      -2.649582     -1.365049      6.032065
  H      -5.613002     -1.624725      6.926896
  H      -2.346372      7.260152     -1.257761
  H      -3.589702      6.222662     -0.516211
  H      -3.918597      7.948156     -0.778829
  H      -1.785441      6.821246      1.144488
  H      -2.112610      8.541397      0.885334
  H      -4.137217      9.598764      1.806708
  H      -5.978427      9.497608      3.472486
  H      -6.562165      7.322591      4.558928
  H      -2.821428      5.633216      4.877133
  H      -3.401350      5.396713      2.359438
  H     -10.923591     -1.960859      2.366571
  H     -10.909002     -2.006352      4.141178
  H     -10.947839     -3.527941      3.214144
  H      -8.646168     -3.061783      2.326122
  H      -8.632263     -3.104832      4.093760
  H      -8.324543     -0.905306      1.118470
  H      -7.320569      1.361718      1.207371
  H      -6.751991      2.397026      3.412024
  H      -6.609509      3.039942      7.805129
  H      -8.334494     -1.058944      5.420422
  N      -3.421839      1.835486      3.482720
  N      -3.092038      1.934460      2.405644
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.391283153216
  N      -2.514042      0.733740      6.381583
  Mo     -3.895363      2.074435      5.407358
  N      -4.520110      2.872378      7.330633
  C      -4.022206      3.824507      8.292019
  C      -2.787273      3.292177      9.026132
  N      -1.722481      2.894848      8.133463
  C      -1.128100      1.590240      8.259190
  C      -1.195466      0.745496      6.973597
  C      -0.993698      3.923399      7.440583
  C      -1.038288      3.834247      5.892767
  N      -2.369565      3.597333      5.384826
  H      -0.465488      1.125474      6.240245
  H      -0.889035     -0.288692      7.212465
  H      -0.059550      1.655542      8.559885
  H      -1.655966      1.048762      9.056993
  H      -0.645525      4.781061      5.480921
  H      -0.377723      3.030891      5.539529
  H      -1.416756      4.896839      7.731812
  H       0.077292      3.932729      7.737026
  H      -4.806887      4.077131      9.027739
  H      -3.762550      4.763269      7.769027
  H      -3.083846      2.410171      9.610640
  H      -2.461420      4.068965      9.750864
  C      -5.414489     -4.249297      9.178191
  C      -6.541309     -3.837992      8.219909
  C      -6.065354     -3.718103      6.794246
  C      -6.065597     -4.825935      5.935057
  C      -5.610242     -4.717090      4.617050
  C      -5.155254     -3.493099      4.133771
  C      -5.132454     -2.377813      4.984077
  C      -4.736447     -1.053543      4.414219
  O      -4.874266     -0.793790      3.227917
  N      -4.229276     -0.110631      5.333141
  C      -3.085416     -0.383851      5.977761
  C      -5.580467     -2.499302      6.305657
  C      -3.186289      7.258489     -0.498450
  C      -2.612316      7.563539      0.892477
  C      -3.668593      7.508871      1.967393
  C      -4.404404      8.649668      2.315570
  C      -5.434115      8.580246      3.258283
  C      -5.747506      7.366562      3.866583
  C      -5.003200      6.219742      3.554674
  C      -5.396158      4.916317      4.193323
  O      -6.579490      4.579260      4.236626
  N      -4.388635      4.121110      4.710831
  C      -3.141618      4.569759      4.957777
  C      -3.973369      6.300066      2.607490
  C     -10.558881     -2.453425      3.145121
  C      -9.025558     -2.511246      3.153154
  C      -8.393932     -1.142907      3.219202
  C      -8.073430     -0.427047      2.056001
  C      -7.476966      0.834200      2.128735
  C      -7.160190      1.393320      3.366071
  C      -7.489778      0.697320      4.535657
  C      -7.185714      1.231411      5.886560
  O      -7.932778      1.027059      6.852449
  N      -5.997631      1.933851      6.029469
  C      -5.793842      2.631304      7.168722
  C      -8.123179     -0.549380      4.453157
  H      -4.986514     -5.219332      8.884774
  H      -4.600121     -3.509297      9.169156
  H      -5.785390     -4.336047     10.209809
  H      -7.353316     -4.580146      8.273084
  H      -6.966844     -2.874795      8.541860
  H      -6.440936     -5.785166      6.301236
  H      -5.625529     -5.590548      3.962508
  H      -4.831952     -3.374214      3.098959
  H      -2.624116     -1.381499      6.040440
  H      -5.594744     -1.615764      6.947361
  H      -2.401433      7.302415     -1.267425
  H      -3.635520      6.255093     -0.523828
  H      -3.969930      7.982529     -0.765254
  H      -1.814562      6.840251      1.124314
  H      -2.148519      8.561703      0.887392
  H      -4.170160      9.603391      1.835748
  H      -5.997854      9.478953      3.515529
  H      -6.564290      7.291395      4.585657
  H      -2.826621      5.619478      4.874369
  H      -3.414447      5.398833      2.341578
  H     -10.925022     -1.884622      2.277681
  H     -10.934811     -1.956320      4.051347
  H     -10.993701     -3.463006      3.101271
  H      -8.670454     -3.033252      2.250332
  H      -8.682205     -3.102128      4.017965
  H      -8.279168     -0.873956      1.079660
  H      -7.234204      1.374003      1.211661
  H      -6.691271      2.375284      3.437460
  H      -6.601322      3.008614      7.805366
  H      -8.362896     -1.075915      5.378730
  N      -3.403976      1.809892      3.477238
  N      -3.075355      1.903632      2.398888
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.391448840017
  N      -2.461586      0.703366      6.349083
  Mo     -3.851098      2.037653      5.372011
  N      -4.493882      2.830431      7.290256
  C      -4.008847      3.785981      8.253922
  C      -2.777542      3.261344      8.999266
  N      -1.705071      2.863760      8.115236
  C      -1.111427      1.560145      8.250818
  C      -1.154671      0.716553      6.963787
  C      -0.971625      3.892715      7.427123
  C      -1.004214      3.804837      5.878168
  N      -2.330701      3.564848      5.359344
  H      -0.413276      1.097870      6.242963
  H      -0.850787     -0.317141      7.207391
  H      -0.048978      1.623775      8.572381
  H      -1.655185      1.018180      9.037161
  H      -0.610544      4.753109      5.471013
  H      -0.339037      3.003712      5.528461
  H      -1.397700      4.865725      7.715047
  H       0.096643      3.902997      7.731854
  H      -4.800966      4.039274      8.981083
  H      -3.746178      4.723922      7.730504
  H      -3.075622      2.380766      9.585057
  H      -2.458724      4.041710      9.722648
  C      -5.489053     -4.095503      9.257289
  C      -6.606237     -3.721522      8.273624
  C      -6.116278     -3.658107      6.849824
  C      -6.143294     -4.789865      6.024101
  C      -5.674828     -4.733231      4.707978
  C      -5.179341     -3.538821      4.192942
  C      -5.130880     -2.398344      5.009426
  C      -4.698444     -1.097613      4.410583
  O      -4.823989     -0.861402      3.217486
  N      -4.179320     -0.146908      5.313963
  C      -3.038453     -0.416356      5.963254
  C      -5.591383     -2.468851      6.330444
  C      -3.298885      7.397766     -0.483297
  C      -2.684055      7.654046      0.899832
  C      -3.708385      7.557939      2.002411
  C      -4.441492      8.681887      2.405842
  C      -5.446692      8.574875      3.370673
  C      -5.736786      7.340292      3.947112
  C      -4.992298      6.209526      3.582582
  C      -5.364841      4.884242      4.188739
  O      -6.545508      4.539983      4.244292
  N      -4.347074      4.084779      4.679456
  C      -3.104166      4.536617      4.938096
  C      -3.988315      6.327591      2.611425
  C     -10.544280     -2.456654      3.108460
  C      -9.012723     -2.546729      3.106443
  C      -8.355471     -1.190024      3.166101
  C      -8.010015     -0.492695      1.998371
  C      -7.403823      0.764154      2.063125
  C      -7.106006      1.337644      3.297266
  C      -7.453018      0.657899      4.471326
  C      -7.163485      1.213962      5.815623
  O      -7.937841      1.050120      6.767647
  N      -5.966266      1.899822      5.972556
  C      -5.766534      2.589819      7.115689
  C      -8.091759     -0.586370      4.396629
  H      -5.061922     -5.077790      9.008205
  H      -4.674137     -3.357846      9.222250
  H      -5.868226     -4.137661     10.288266
  H      -7.420552     -4.459026      8.344869
  H      -7.032688     -2.745843      8.553318
  H      -6.550160     -5.725644      6.414906
  H      -5.711997     -5.624381      4.079374
  H      -4.843834     -3.463523      3.158592
  H      -2.587142     -1.416888      6.049368
  H      -5.588463     -1.566693      6.945310
  H      -2.537435      7.470782     -1.272743
  H      -3.747752      6.395395     -0.530932
  H      -4.090375      8.129331     -0.700168
  H      -1.878648      6.925112      1.081495
  H      -2.222266      8.653894      0.916912
  H      -4.226401      9.651541      1.950591
  H      -6.010154      9.460301      3.669444
  H      -6.535730      7.235699      4.681842
  H      -2.794190      5.588515      4.870020
  H      -3.434092      5.439252      2.298974
  H     -10.902549     -1.881414      2.242454
  H     -10.902891     -1.949833      4.015895
  H     -11.001019     -3.456191      3.069210
  H      -8.675711     -3.075811      2.201198
  H      -8.675991     -3.144517      3.969337
  H      -8.207596     -0.949501      1.025496
  H      -7.142678      1.290000      1.143526
  H      -6.637194      2.319805      3.362296
  H      -6.578698      2.969711      7.746792
  H      -8.344741     -1.100620      5.326140
  N      -3.354471      1.766553      3.443336
  N      -3.027433      1.849837      2.364575
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.391700920454
  N      -2.438322      0.682949      6.337361
  Mo     -3.835587      2.008943      5.363338
  N      -4.471788      2.796061      7.285348
  C      -3.986378      3.754886      8.244933
  C      -2.744172      3.243429      8.981552
  N      -1.674743      2.851001      8.090565
  C      -1.074451      1.549623      8.222289
  C      -1.125418      0.701762      6.938398
  C      -0.953240      3.884531      7.396163
  C      -0.989689      3.789439      5.848413
  N      -2.317493      3.538812      5.337718
  H      -0.391936      1.081398      6.208762
  H      -0.814845     -0.329602      7.184201
  H      -0.009620      1.616436      8.535733
  H      -1.610291      1.007360      9.013976
  H      -0.602719      4.737471      5.434352
  H      -0.321027      2.990732      5.499820
  H      -1.389949      4.853715      7.680930
  H       0.115700      3.907841      7.698348
  H      -4.775183      4.004494      8.977014
  H      -3.733747      4.693578      7.717031
  H      -3.033683      2.363972      9.573532
  H      -2.424293      4.028318      9.699073
  C      -5.524679     -4.011333      9.330712
  C      -6.638293     -3.629054      8.346060
  C      -6.154027     -3.609108      6.919035
  C      -6.219274     -4.756520      6.117031
  C      -5.756707     -4.740550      4.797652
  C      -5.229628     -3.571882      4.256561
  C      -5.143181     -2.417487      5.048542
  C      -4.675463     -1.142958      4.423540
  O      -4.775826     -0.936379      3.222015
  N      -4.152844     -0.180702      5.311351
  C      -3.014833     -0.441984      5.957887
  C      -5.597558     -2.446976      6.372977
  C      -3.379462      7.428984     -0.452833
  C      -2.749091      7.668746      0.926081
  C      -3.760480      7.557762      2.039003
  C      -4.494090      8.674526      2.460595
  C      -5.487082      8.554356      3.435965
  C      -5.764989      7.313461      4.004509
  C      -5.020899      6.189781      3.620489
  C      -5.376264      4.856239      4.217959
  O      -6.553004      4.498223      4.271763
  N      -4.347406      4.057605      4.683570
  C      -3.098070      4.509869      4.926840
  C      -4.027466      6.320590      2.639823
  C     -10.505580     -2.428755      3.008850
  C      -8.974779     -2.531013      3.014544
  C      -8.308693     -1.179509      3.089074
  C      -7.947554     -0.475568      1.930803
  C      -7.331649      0.774478      2.011643
  C      -7.039497      1.336863      3.252599
  C      -7.405909      0.652416      4.417087
  C      -7.135509      1.192471      5.774025
  O      -7.927294      1.020495      6.710391
  N      -5.936803      1.865421      5.961303
  C      -5.744366      2.556200      7.106196
  C      -8.053315     -0.586811      4.326682
  H      -5.122657     -5.008609      9.100060
  H      -4.693226     -3.293474      9.275019
  H      -5.899015     -4.023357     10.364229
  H      -7.472183     -4.342271      8.435631
  H      -7.035640     -2.636601      8.608887
  H      -6.651826     -5.671611      6.528848
  H      -5.825305     -5.642571      4.187298
  H      -4.896640     -3.526020      3.219307
  H      -2.558187     -1.440200      6.042051
  H      -5.566211     -1.531778      6.967419
  H      -2.627107      7.511896     -1.249974
  H      -3.828367      6.426865     -0.506635
  H      -4.173834      8.162596     -0.651728
  H      -1.941023      6.938443      1.089616
  H      -2.287698      8.668782      0.950316
  H      -4.288842      9.649350      2.011663
  H      -6.050729      9.434777      3.749249
  H      -6.555232      7.199282      4.747499
  H      -2.789001      5.562175      4.858813
  H      -3.470863      5.437957      2.314968
  H     -10.852748     -1.842739      2.145416
  H     -10.864051     -1.925966      3.918584
  H     -10.970976     -3.423834      2.958616
  H      -8.636401     -3.054761      2.106834
  H      -8.646400     -3.137900      3.874502
  H      -8.139702     -0.922711      0.952200
  H      -7.056055      1.305113      1.098726
  H      -6.562374      2.313495      3.330491
  H      -6.559095      2.936190      7.730932
  H      -8.322442     -1.106049      5.249606
  N      -3.351816      1.737818      3.432240
  N      -3.029286      1.818709      2.352177
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.389750951167
  N      -2.417823      0.670057      6.302491
  Mo     -3.829873      1.984129      5.332100
  N      -4.466088      2.771712      7.254410
  C      -3.983857      3.737794      8.209104
  C      -2.736656      3.236314      8.944454
  N      -1.668014      2.845646      8.051743
  C      -1.059791      1.548123      8.186030
  C      -1.105381      0.698393      6.902899
  C      -0.952759      3.879382      7.351553
  C      -0.991267      3.776672      5.804277
  N      -2.319281      3.519860      5.296121
  H      -0.373170      1.080682      6.173224
  H      -0.789339     -0.331463      7.150198
  H       0.004686      1.621972      8.499875
  H      -1.593015      1.003345      8.977969
  H      -0.608573      4.724355      5.385214
  H      -0.320203      2.978951      5.458447
  H      -1.393232      4.848042      7.632671
  H       0.116865      3.909086      7.651640
  H      -4.772055      3.985105      8.942772
  H      -3.739283      4.676189      7.677037
  H      -3.018157      2.357754      9.541692
  H      -2.419210      4.026777      9.657416
  C      -5.520833     -3.928285      9.397988
  C      -6.642700     -3.570224      8.413727
  C      -6.168761     -3.581268      6.983094
  C      -6.259992     -4.739617      6.199310
  C      -5.811504     -4.751473      4.874723
  C      -5.272504     -3.599748      4.309896
  C      -5.157926     -2.435455      5.083870
  C      -4.676155     -1.180825      4.431459
  O      -4.774444     -0.996901      3.226489
  N      -4.138652     -0.206870      5.298794
  C      -2.994908     -0.459747      5.938101
  C      -5.599230     -2.436323      6.413254
  C      -3.371376      7.511931     -0.396184
  C      -2.752695      7.724774      0.992814
  C      -3.773166      7.585931      2.094397
  C      -4.517625      8.690014      2.530896
  C      -5.516812      8.545212      3.496898
  C      -5.790825      7.291885      4.039994
  C      -5.038022      6.179865      3.638230
  C      -5.388813      4.833917      4.209107
  O      -6.564185      4.471565      4.261483
  N      -4.354235      4.030628      4.653116
  C      -3.106998      4.489015      4.892503
  C      -4.036984      6.335791      2.669539
  C     -10.517218     -2.407163      2.953845
  C      -8.988655     -2.541684      2.969392
  C      -8.294707     -1.204496      3.047051
  C      -7.898022     -0.516344      1.890908
  C      -7.260102      0.723052      1.974786
  C      -6.980837      1.288236      3.217813
  C      -7.380499      0.618141      4.380317
  C      -7.124357      1.161412      5.738849
  O      -7.919453      0.984041      6.671329
  N      -5.925663      1.832518      5.931517
  C      -5.737738      2.528610      7.073705
  C      -8.049722     -0.608822      4.285420
  H      -5.120580     -4.931248      9.188519
  H      -4.689680     -3.212082      9.317843
  H      -5.886543     -3.914880     10.434943
  H      -7.475026     -4.282371      8.527385
  H      -7.039659     -2.572356      8.656959
  H      -6.703855     -5.641147      6.629528
  H      -5.900862     -5.661812      4.279050
  H      -4.950885     -3.574604      3.268054
  H      -2.539117     -1.457440      6.032862
  H      -5.546288     -1.512558      6.992869
  H      -2.613066      7.614234     -1.185789
  H      -3.816488      6.509464     -0.474488
  H      -4.167206      8.246831     -0.585889
  H      -1.942678      6.994506      1.147210
  H      -2.295098      8.725967      1.042204
  H      -4.314500      9.674819      2.102526
  H      -6.088154      9.416237      3.823257
  H      -6.585929      7.159053      4.775047
  H      -2.803976      5.543545      4.826292
  H      -3.469202      5.463297      2.335095
  H     -10.847833     -1.816461      2.086758
  H     -10.871196     -1.894892      3.860364
  H     -11.003161     -3.392728      2.903137
  H      -8.655489     -3.073995      2.064510
  H      -8.679874     -3.154255      3.832119
  H      -8.080997     -0.966940      0.911792
  H      -6.957863      1.242405      1.063544
  H      -6.488804      2.257361      3.297714
  H      -6.554553      2.908361      7.696042
  H      -8.345809     -1.115981      5.206682
  N      -3.358811      1.704844      3.398928
  N      -3.044396      1.776700      2.315202
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392036509443
  N      -2.378253      0.652151      6.289590
  Mo     -3.804268      1.953907      5.323296
  N      -4.443454      2.736475      7.249665
  C      -3.965535      3.706291      8.203578
  C      -2.709417      3.217121      8.931698
  N      -1.643271      2.835645      8.032378
  C      -1.020258      1.545663      8.166428
  C      -1.063107      0.694782      6.883987
  C      -0.937768      3.875217      7.331062
  C      -0.982462      3.773303      5.783730
  N      -2.310821      3.505387      5.282392
  H      -0.338427      1.084573      6.150422
  H      -0.735064     -0.331012      7.130944
  H       0.044265      1.632230      8.476589
  H      -1.544617      0.994757      8.960082
  H      -0.610238      4.724568      5.363420
  H      -0.306515      2.981170      5.434489
  H      -1.382945      4.840814      7.615622
  H       0.132875      3.911346      7.626648
  H      -4.752279      3.944829      8.941700
  H      -3.733757      4.648229      7.672087
  H      -2.975641      2.336846      9.533277
  H      -2.396125      4.013392      9.640249
  C      -5.553530     -3.854114      9.460774
  C      -6.669262     -3.502171      8.466454
  C      -6.194768     -3.548343      7.036215
  C      -6.312746     -4.715806      6.269148
  C      -5.864373     -4.757988      4.944536
  C      -5.298883     -3.627660      4.362244
  C      -5.157812     -2.455385      5.118972
  C      -4.648164     -1.222922      4.447092
  O      -4.724164     -1.062185      3.237643
  N      -4.102502     -0.239208      5.300284
  C      -2.951383     -0.482212      5.935818
  C      -5.599100     -2.425833      6.448288
  C      -3.436363      7.544330     -0.378008
  C      -2.806726      7.745919      1.007867
  C      -3.816727      7.586067      2.116202
  C      -4.566208      8.679048      2.571992
  C      -5.555522      8.514504      3.545164
  C      -5.814022      7.252536      4.076332
  C      -5.055833      6.151331      3.654698
  C      -5.392058      4.795431      4.211610
  O      -6.564511      4.426154      4.276433
  N      -4.347164      3.996654      4.640950
  C      -3.108423      4.466864      4.880793
  C      -4.065422      6.327350      2.678898
  C     -10.511205     -2.362199      2.846673
  C      -8.984973     -2.518664      2.891211
  C      -8.274527     -1.191845      2.995295
  C      -7.852947     -0.499249      1.850787
  C      -7.202833      0.732465      1.953167
  C      -6.934645      1.283083      3.204866
  C      -7.357168      0.608010      4.356843
  C      -7.110747      1.145208      5.719867
  O      -7.924771      0.986549      6.639303
  N      -5.899853      1.792174      5.928465
  C      -5.714384      2.489659      7.070857
  C      -8.040978     -0.609259      4.242813
  H      -5.169334     -4.868384      9.276854
  H      -4.710370     -3.154214      9.364871
  H      -5.919966     -3.808662     10.496685
  H      -7.510510     -4.200979      8.595395
  H      -7.052493     -2.493938      8.688232
  H      -6.777536     -5.600360      6.712518
  H      -5.974591     -5.674826      4.362336
  H      -4.975585     -3.626033      3.320533
  H      -2.493262     -1.477545      6.044077
  H      -5.523485     -1.494934      7.013641
  H      -2.685872      7.660734     -1.173206
  H      -3.875472      6.539760     -0.463660
  H      -4.239001      8.275759     -0.552271
  H      -1.989589      7.020536      1.146622
  H      -2.356934      8.749603      1.065022
  H      -4.374729      9.670481      2.153572
  H      -6.131218      9.376763      3.886967
  H      -6.601903      7.105145      4.816425
  H      -2.816011      5.524413      4.814237
  H      -3.493119      5.463817      2.328887
  H     -10.817706     -1.760540      1.978146
  H     -10.876189     -1.852712      3.750478
  H     -11.009689     -3.340508      2.778238
  H      -8.641979     -3.046981      1.987460
  H      -8.705319     -3.145600      3.752948
  H      -8.027785     -0.939963      0.865674
  H      -6.882518      1.255985      1.050556
  H      -6.432581      2.245474      3.301235
  H      -6.532541      2.871383      7.690075
  H      -8.357564     -1.118318      5.155596
  N      -3.332525      1.667576      3.392790
  N      -3.020219      1.723133      2.307220
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392155765697
  N      -2.354866      0.638502      6.279738
  Mo     -3.783691      1.936819      5.313334
  N      -4.436951      2.707573      7.240027
  C      -3.966319      3.675030      8.199522
  C      -2.710746      3.188867      8.930890
  N      -1.638173      2.815623      8.035797
  C      -1.010087      1.527522      8.166944
  C      -1.043029      0.682429      6.880198
  C      -0.934196      3.860384      7.340777
  C      -0.967319      3.759791      5.793155
  N      -2.291898      3.490284      5.282211
  H      -0.315542      1.077300      6.152421
  H      -0.713031     -0.343577      7.124055
  H       0.052583      1.617103      8.482704
  H      -1.536042      0.970876      8.955440
  H      -0.594356      4.712498      5.376861
  H      -0.287191      2.969772      5.447735
  H      -1.387677      4.822914      7.622671
  H       0.134094      3.903208      7.644123
  H      -4.756497      3.907598      8.935917
  H      -3.736524      4.620075      7.672575
  H      -2.975874      2.305656      9.528613
  H      -2.404299      3.984156      9.643362
  C      -5.532282     -3.782225      9.496125
  C      -6.659813     -3.433674      8.514147
  C      -6.207653     -3.504522      7.077795
  C      -6.363444     -4.676200      6.324496
  C      -5.934219     -4.742550      4.994474
  C      -5.348118     -3.632698      4.393824
  C      -5.168892     -2.456459      5.136899
  C      -4.630178     -1.245766      4.448649
  O      -4.700753     -1.098299      3.237105
  N      -4.076496     -0.258015      5.292348
  C      -2.927272     -0.497665      5.927168
  C      -5.593735     -2.402298      6.470756
  C      -3.518195      7.565828     -0.377751
  C      -2.860246      7.755895      0.996570
  C      -3.847894      7.589872      2.124020
  C      -4.587663      8.680214      2.601224
  C      -5.558171      8.509772      3.592114
  C      -5.806606      7.244685      4.120671
  C      -5.055433      6.146329      3.679889
  C      -5.381721      4.787337      4.236385
  O      -6.552158      4.412132      4.303589
  N      -4.331065      3.983448      4.644437
  C      -3.090963      4.453867      4.888132
  C      -4.085807      6.327833      2.684073
  C     -10.508856     -2.335147      2.780600
  C      -8.985326     -2.513841      2.833968
  C      -8.256307     -1.197964      2.946561
  C      -7.805292     -0.515311      1.807209
  C      -7.138797      0.706842      1.916753
  C      -6.885325      1.258043      3.170995
  C      -7.335028      0.592287      4.318167
  C      -7.098220      1.127811      5.683620
  O      -7.919885      0.972677      6.596309
  N      -5.887162      1.771360      5.903715
  C      -5.707398      2.463040      7.050424
  C      -8.033482     -0.615899      4.196398
  H      -5.159617     -4.802109      9.320192
  H      -4.685023     -3.090750      9.377347
  H      -5.882175     -3.719485     10.536737
  H      -7.505845     -4.121871      8.665379
  H      -7.029841     -2.418651      8.727336
  H      -6.841896     -5.545249      6.783449
  H      -6.073685     -5.662412      4.423601
  H      -5.037536     -3.648983      3.348619
  H      -2.470475     -1.493299      6.038905
  H      -5.487187     -1.468110      7.025499
  H      -2.783783      7.686310     -1.187100
  H      -3.961328      6.562948     -0.461583
  H      -4.322437      8.300187     -0.530430
  H      -2.042379      7.027552      1.113604
  H      -2.406818      8.758173      1.051855
  H      -4.404712      9.673911      2.184618
  H      -6.127340      9.369777      3.949836
  H      -6.580087      7.093103      4.874770
  H      -2.800603      5.512243      4.833186
  H      -3.522537      5.466343      2.315767
  H     -10.801397     -1.726710      1.912141
  H     -10.871993     -1.823206      3.683657
  H     -11.020707     -3.306016      2.706376
  H      -8.644568     -3.044005      1.930626
  H      -8.720326     -3.147806      3.695368
  H      -7.970629     -0.956245      0.820658
  H      -6.796657      1.223201      1.018175
  H      -6.373534      2.214399      3.272301
  H      -6.529732      2.845621      7.663711
  H      -8.370976     -1.118113      5.105527
  N      -3.312965      1.653697      3.383371
  N      -3.003095      1.706456      2.297612
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392226838244
  N      -2.338840      0.631808      6.264131
  Mo     -3.775758      1.925453      5.311546
  N      -4.422276      2.687329      7.239238
  C      -3.951014      3.650998      8.200887
  C      -2.690858      3.166860      8.925322
  N      -1.620849      2.799443      8.023080
  C      -0.988195      1.512477      8.149263
  C      -1.024529      0.671989      6.859299
  C      -0.921302      3.849434      7.330599
  C      -0.959414      3.755504      5.782052
  N      -2.285561      3.483370      5.277252
  H      -0.301109      1.071383      6.130163
  H      -0.693495     -0.355260      7.096143
  H       0.075346      1.603202      8.461331
  H      -1.509794      0.952749      8.938353
  H      -0.591640      4.711761      5.369422
  H      -0.278196      2.969199      5.429783
  H      -1.376880      4.809644      7.616856
  H       0.147525      3.893669      7.631490
  H      -4.740054      3.880795      8.939306
  H      -3.722536      4.598337      7.676635
  H      -2.950876      2.281201      9.521729
  H      -2.383354      3.960986      9.638372
  C      -5.553769     -3.727569      9.544330
  C      -6.683654     -3.409355      8.555357
  C      -6.225285     -3.493502      7.120787
  C      -6.378483     -4.673456      6.380782
  C      -5.944291     -4.755068      5.053770
  C      -5.356034     -3.652610      4.442354
  C      -5.180000     -2.466385      5.170836
  C      -4.636940     -1.262930      4.470563
  O      -4.714002     -1.125895      3.258075
  N      -4.071029     -0.271609      5.301892
  C      -2.919757     -0.506187      5.926584
  C      -5.609638     -2.397613      6.503341
  C      -3.565752      7.553451     -0.370684
  C      -2.901274      7.748348      0.999516
  C      -3.880785      7.581524      2.134010
  C      -4.619546      8.670707      2.615383
  C      -5.581451      8.499529      3.614250
  C      -5.822149      7.234834      4.147003
  C      -5.072406      6.137724      3.701883
  C      -5.389251      4.777935      4.262339
  O      -6.558847      4.406317      4.354567
  N      -4.331460      3.972684      4.650175
  C      -3.088575      4.444429      4.887110
  C      -4.111060      6.319941      2.697791
  C     -10.486486     -2.303323      2.715752
  C      -8.962888     -2.483915      2.763479
  C      -8.231944     -1.171440      2.893820
  C      -7.780052     -0.473995      1.763637
  C      -7.112787      0.745321      1.889471
  C      -6.856954      1.278101      3.150679
  C      -7.305127      0.597183      4.289177
  C      -7.071716      1.112540      5.663552
  O      -7.892489      0.937526      6.573363
  N      -5.868639      1.759751      5.894431
  C      -5.692533      2.443441      7.045575
  C      -8.006812     -0.607848      4.151611
  H      -5.165196     -4.743708      9.383197
  H      -4.719436     -3.023454      9.413151
  H      -5.904764     -3.654553     10.583652
  H      -7.520997     -4.107414      8.709149
  H      -7.068998     -2.397219      8.754281
  H      -6.857764     -5.537620      6.847659
  H      -6.080037     -5.681937      4.493663
  H      -5.038896     -3.682963      3.399659
  H      -2.462057     -1.500958      6.043386
  H      -5.503587     -1.457064      7.047286
  H      -2.835811      7.675391     -1.183699
  H      -4.005362      6.548830     -0.451095
  H      -4.373171      8.284799     -0.520338
  H      -2.081024      7.022461      1.114227
  H      -2.452149      8.752609      1.049884
  H      -4.442488      9.664264      2.196178
  H      -6.149734      9.358634      3.975219
  H      -6.588094      7.082160      4.908412
  H      -2.800417      5.503539      4.833375
  H      -3.548718      5.459413      2.326473
  H     -10.778885     -1.682732      1.856022
  H     -10.846914     -1.803307      3.626416
  H     -10.998877     -3.272736      2.629659
  H      -8.624869     -3.000496      1.851407
  H      -8.696209     -3.131075      3.614563
  H      -7.946325     -0.900868      0.771150
  H      -6.773112      1.274644      0.997491
  H      -6.346877      2.233173      3.265959
  H      -6.517170      2.825316      7.655447
  H      -8.345526     -1.121175      5.054517
  N      -3.320427      1.642988      3.377435
  N      -3.017955      1.692188      2.289434
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392315846335
  N      -2.351033      0.635660      6.246574
  Mo     -3.795451      1.927112      5.303339
  N      -4.441065      2.684091      7.234024
  C      -3.966326      3.640903      8.201466
  C      -2.704363      3.152588      8.920090
  N      -1.635056      2.794030      8.013890
  C      -0.996404      1.509427      8.131610
  C      -1.034828      0.675886      6.837144
  C      -0.940369      3.849268      7.325068
  C      -0.981093      3.762380      5.776238
  N      -2.307450      3.489805      5.272111
  H      -0.314579      1.081208      6.108199
  H      -0.700908     -0.352644      7.066586
  H       0.068121      1.604297      8.439496
  H      -1.512061      0.943456      8.920362
  H      -0.616375      4.721708      5.367783
  H      -0.298513      2.979478      5.419460
  H      -1.398135      4.806956      7.616679
  H       0.129111      3.895659      7.624155
  H      -4.752956      3.864657      8.944479
  H      -3.740287      4.592453      7.683980
  H      -2.961451      2.262275      9.510888
  H      -2.397237      3.942681      9.638239
  C      -5.455202     -3.738053      9.552754
  C      -6.615432     -3.417047      8.600258
  C      -6.201155     -3.494996      7.151975
  C      -6.388370     -4.667228      6.407248
  C      -5.998290     -4.740740      5.065696
  C      -5.418378     -3.638390      4.445723
  C      -5.205472     -2.462068      5.180012
  C      -4.666263     -1.262028      4.473741
  O      -4.738536     -1.132170      3.260465
  N      -4.090139     -0.271084      5.298240
  C      -2.931288     -0.502399      5.914193
  C      -5.593930     -2.400255      6.525120
  C      -3.492051      7.541693     -0.345291
  C      -2.859519      7.747436      1.038534
  C      -3.863085      7.582888      2.152228
  C      -4.612881      8.672305      2.616006
  C      -5.592790      8.502754      3.597954
  C      -5.841478      7.239238      4.130263
  C      -5.083782      6.141581      3.699563
  C      -5.406478      4.782235      4.256205
  O      -6.576958      4.413479      4.349154
  N      -4.349357      3.976119      4.643585
  C      -3.110907      4.450387      4.883971
  C      -4.102685      6.322397      2.714982
  C     -10.482671     -2.321723      2.697902
  C      -8.957499     -2.487847      2.757350
  C      -8.237652     -1.168813      2.884994
  C      -7.784454     -0.475368      1.752984
  C      -7.123329      0.747960      1.874623
  C      -6.877054      1.290163      3.134283
  C      -7.326787      0.613012      4.274619
  C      -7.100341      1.137521      5.647406
  O      -7.930670      0.976935      6.550987
  N      -5.888859      1.767142      5.884834
  C      -5.712094      2.447591      7.038695
  C      -8.021800     -0.596182      4.140677
  H      -5.071057     -4.753574      9.376305
  H      -4.624797     -3.032821      9.398145
  H      -5.773800     -3.668448     10.602961
  H      -7.448186     -4.115187      8.777336
  H      -6.994550     -2.405401      8.814599
  H      -6.861573     -5.531083      6.881590
  H      -6.162758     -5.660557      4.501105
  H      -5.139898     -3.659116      3.391369
  H      -2.474659     -1.497927      6.029192
  H      -5.459999     -1.465851      7.073697
  H      -2.744329      7.661996     -1.142608
  H      -3.925627      6.534539     -0.429818
  H      -4.299220      8.268669     -0.517819
  H      -2.039370      7.025374      1.176388
  H      -2.415681      8.753273      1.093105
  H      -4.428801      9.665278      2.197680
  H      -6.168599      9.362335      3.946521
  H      -6.620445      7.087986      4.878995
  H      -2.824370      5.510291      4.829278
  H      -3.530002      5.461653      2.358946
  H     -10.776476     -1.709646      1.832309
  H     -10.854823     -1.820057      3.603217
  H     -10.984584     -3.297215      2.614574
  H      -8.608365     -3.006886      1.850651
  H      -8.692109     -3.129372      3.613229
  H      -7.943055     -0.909686      0.762150
  H      -6.781693      1.273309      0.980757
  H      -6.369348      2.247080      3.247030
  H      -6.536299      2.829649      7.648215
  H      -8.361157     -1.106938      5.045209
  N      -3.339559      1.641598      3.371605
  N      -3.037844      1.678999      2.282329
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392267470110
  N      -2.329579      0.633760      6.236625
  Mo     -3.781810      1.917679      5.295895
  N      -4.439666      2.662427      7.230590
  C      -3.970081      3.619258      8.203494
  C      -2.707685      3.132968      8.922171
  N      -1.634427      2.790158      8.016983
  C      -0.982004      1.512813      8.126960
  C      -1.012848      0.686860      6.827270
  C      -0.947751      3.853492      7.333391
  C      -0.980422      3.767996      5.784999
  N      -2.302042      3.488280      5.271951
  H      -0.296431      1.104218      6.101916
  H      -0.667912     -0.338606      7.051623
  H       0.081604      1.620636      8.433493
  H      -1.489390      0.935778      8.912998
  H      -0.620970      4.730335      5.378866
  H      -0.290121      2.991189      5.431452
  H      -1.416090      4.805921      7.624782
  H       0.120068      3.910530      7.636770
  H      -4.757802      3.832934      8.948410
  H      -3.752190      4.574507      7.690909
  H      -2.958707      2.235155      9.504009
  H      -2.409295      3.918797      9.649074
  C      -5.475755     -3.702052      9.567850
  C      -6.624913     -3.393775      8.597055
  C      -6.197569     -3.489785      7.154132
  C      -6.373830     -4.669421      6.418233
  C      -5.967422     -4.755269      5.081459
  C      -5.383685     -3.657172      4.456613
  C      -5.184442     -2.473008      5.183022
  C      -4.639204     -1.280584      4.470721
  O      -4.706807     -1.153869      3.257472
  N      -4.067049     -0.282542      5.291418
  C      -2.901905     -0.507747      5.904876
  C      -5.586360     -2.400190      6.522735
  C      -3.506537      7.551759     -0.346988
  C      -2.866516      7.751712      1.034320
  C      -3.864473      7.581299      2.152025
  C      -4.614024      8.667523      2.623667
  C      -5.590499      8.492241      3.608397
  C      -5.836254      7.225826      4.135250
  C      -5.077722      6.131100      3.696739
  C      -5.400246      4.770175      4.248698
  O      -6.569733      4.397109      4.336318
  N      -4.341892      3.965851      4.637698
  C      -3.109665      4.447443      4.885814
  C      -4.100495      6.317725      2.710177
  C     -10.510797     -2.302640      2.683187
  C      -8.986681     -2.475104      2.741747
  C      -8.259263     -1.160307      2.878190
  C      -7.793843     -0.468121      1.750387
  C      -7.122006      0.750026      1.878735
  C      -6.877057      1.285856      3.141833
  C      -7.342702      0.611549      4.277826
  C      -7.112570      1.132167      5.651001
  O      -7.945357      0.986669      6.554690
  N      -5.892129      1.748336      5.881222
  C      -5.710616      2.429586      7.034971
  C      -8.047701     -0.590643      4.136163
  H      -5.088833     -4.719301      9.406917
  H      -4.639715     -3.001248      9.423082
  H      -5.809542     -3.622728     10.612745
  H      -7.457011     -4.091009      8.780201
  H      -7.008806     -2.380036      8.792187
  H      -6.850221     -5.529796      6.895728
  H      -6.121966     -5.681494      4.524647
  H      -5.089671     -3.688047      3.406515
  H      -2.435299     -1.498670      6.019329
  H      -5.462953     -1.459754      7.063429
  H      -2.763802      7.676580     -1.148266
  H      -3.939701      6.544652     -0.433920
  H      -4.315698      8.278283     -0.511909
  H      -2.044798      7.029887      1.164292
  H      -2.421901      8.757137      1.091427
  H      -4.433023      9.662359      2.208511
  H      -6.166522      9.349254      3.962768
  H      -6.612912      7.070062      4.885367
  H      -2.829743      5.509263      4.834868
  H      -3.528267      5.459151      2.348044
  H     -10.804743     -1.684709      1.821822
  H     -10.882347     -1.805880      3.591492
  H     -11.015754     -3.276071      2.593866
  H      -8.638515     -2.990493      1.832432
  H      -8.724809     -3.123440      3.593291
  H      -7.950222     -0.899381      0.757995
  H      -6.769182      1.273671      0.988468
  H      -6.357766      2.236818      3.257946
  H      -6.532062      2.813204      7.647205
  H      -8.398589     -1.099450      5.036449
  N      -3.324847      1.630859      3.367152
  N      -3.026877      1.663561      2.275670
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392388504231
  N      -2.317064      0.631047      6.234355
  Mo     -3.775684      1.914950      5.308293
  N      -4.425422      2.651167      7.247426
  C      -3.951870      3.600680      8.223815
  C      -2.682627      3.114375      8.930554
  N      -1.614048      2.777945      8.015899
  C      -0.957798      1.501082      8.117391
  C      -0.996080      0.680696      6.814238
  C      -0.932399      3.847146      7.335696
  C      -0.975325      3.772258      5.786447
  N      -2.300342      3.491443      5.283796
  H      -0.286781      1.103130      6.084879
  H      -0.647876     -0.345455      7.029544
  H       0.107450      1.608862      8.417786
  H      -1.459433      0.920183      8.904187
  H      -0.621532      4.738433      5.384704
  H      -0.285967      2.999177      5.422355
  H      -1.399871      4.797216      7.636333
  H       0.137063      3.902740      7.633080
  H      -4.735395      3.808909      8.974596
  H      -3.736973      4.560168      7.716964
  H      -2.927577      2.214349      9.511572
  H      -2.380807      3.898788      9.657187
  C      -5.470080     -3.707738      9.589228
  C      -6.624080     -3.374056      8.633301
  C      -6.213389     -3.469525      7.185342
  C      -6.430001     -4.639672      6.445352
  C      -6.046803     -4.726731      5.102387
  C      -5.446187     -3.639333      4.475864
  C      -5.205006     -2.465410      5.205408
  C      -4.643569     -1.283317      4.488548
  O      -4.713709     -1.161051      3.274462
  N      -4.059919     -0.288046      5.303439
  C      -2.894163     -0.511130      5.907842
  C      -5.583620     -2.391367      6.552163
  C      -3.575027      7.502520     -0.355058
  C      -2.922439      7.721851      1.017038
  C      -3.907947      7.561903      2.147135
  C      -4.653314      8.652026      2.615985
  C      -5.618136      8.485716      3.613307
  C      -5.855705      7.224781      4.156555
  C      -5.100643      6.126811      3.721844
  C      -5.412741      4.770131      4.291161
  O      -6.580538      4.396985      4.396820
  N      -4.347839      3.965524      4.663350
  C      -3.111738      4.448029      4.901483
  C      -4.135868      6.304198      2.720928
  C     -10.474311     -2.261199      2.597915
  C      -8.954267     -2.449930      2.699546
  C      -8.216670     -1.142725      2.846294
  C      -7.729240     -0.455444      1.725065
  C      -7.050853      0.756975      1.861939
  C      -6.821970      1.293097      3.127443
  C      -7.306066      0.622158      4.257404
  C      -7.093986      1.141683      5.634762
  O      -7.944282      1.002347      6.522986
  N      -5.873095      1.744281      5.889964
  C      -5.696367      2.420643      7.047570
  C      -8.017264     -0.575322      4.107193
  H      -5.102807     -4.730565      9.419578
  H      -4.626275     -3.018890      9.434657
  H      -5.789614     -3.626617     10.638195
  H      -7.466719     -4.057962      8.817638
  H      -6.987516     -2.355122      8.839692
  H      -6.921144     -5.490657      6.924324
  H      -6.234400     -5.644248      4.541541
  H      -5.172224     -3.668934      3.420613
  H      -2.428517     -1.502357      6.024153
  H      -5.428472     -1.457543      7.096156
  H      -2.840455      7.620222     -1.164687
  H      -4.004955      6.492843     -0.425371
  H      -4.388228      8.224135     -0.520737
  H      -2.097291      7.004366      1.148287
  H      -2.482503      8.729267      1.056910
  H      -4.478701      9.642660      2.188572
  H      -6.191314      9.345518      3.965174
  H      -6.623083      7.076093      4.917445
  H      -2.833529      5.510088      4.850208
  H      -3.567382      5.442726      2.360513
  H     -10.736616     -1.647466      1.723626
  H     -10.864214     -1.752595      3.491663
  H     -10.987280     -3.229704      2.502999
  H      -8.587989     -2.975230      1.803355
  H      -8.723961     -3.094937      3.562516
  H      -7.874931     -0.885922      0.730796
  H      -6.682826      1.277724      0.976169
  H      -6.300215      2.240831      3.252165
  H      -6.521416      2.805698      7.653707
  H      -8.384932     -1.080383      5.003197
  N      -3.324077      1.632295      3.378656
  N      -3.028591      1.657758      2.287261
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392401277831
  N      -2.330623      0.635097      6.240413
  Mo     -3.781867      1.922340      5.305447
  N      -4.435065      2.665727      7.238848
  C      -3.964499      3.618723      8.212485
  C      -2.701706      3.129365      8.929164
  N      -1.628271      2.784521      8.022762
  C      -0.981190      1.503220      8.131279
  C      -1.014257      0.679316      6.830101
  C      -0.939772      3.848605      7.341373
  C      -0.974304      3.767769      5.792132
  N      -2.297468      3.490572      5.282023
  H      -0.297426      1.095862      6.104505
  H      -0.673042     -0.348394      7.050751
  H       0.082683      1.603501      8.439317
  H      -1.492820      0.928245      8.915948
  H      -0.613664      4.730816      5.388938
  H      -0.285738      2.990577      5.434531
  H      -1.406632      4.801115      7.635176
  H       0.128115      3.902575      7.644498
  H      -4.752004      3.834946      8.956677
  H      -3.741277      4.573945      7.700903
  H      -2.956273      2.231792      9.509939
  H      -2.400369      3.913137      9.656520
  C      -5.465697     -3.719495      9.572509
  C      -6.621162     -3.398488      8.614775
  C      -6.204536     -3.484786      7.167949
  C      -6.398319     -4.658482      6.427562
  C      -6.004355     -4.740600      5.087765
  C      -5.415677     -3.644911      4.464743
  C      -5.198653     -2.465443      5.194079
  C      -4.650531     -1.272187      4.482801
  O      -4.725273     -1.145135      3.269167
  N      -4.072100     -0.278803      5.302948
  C      -2.909811     -0.505773      5.912310
  C      -5.588670     -2.396316      6.538124
  C      -3.545414      7.530250     -0.360068
  C      -2.892531      7.737805      1.013725
  C      -3.879751      7.575320      2.142134
  C      -4.623181      8.665557      2.613799
  C      -5.591793      8.497769      3.607033
  C      -5.835101      7.235105      4.143390
  C      -5.081407      6.136813      3.707127
  C      -5.400469      4.779014      4.269958
  O      -6.570579      4.411630      4.372358
  N      -4.341538      3.972906      4.654085
  C      -3.103921      4.450254      4.896804
  C      -4.112629      6.315727      2.709889
  C     -10.491098     -2.288229      2.660532
  C      -8.968043     -2.467848      2.722890
  C      -8.236759     -1.155839      2.858966
  C      -7.771095     -0.461901      1.732206
  C      -7.099497      0.755088      1.862842
  C      -6.855473      1.289426      3.126048
  C      -7.317394      0.611641      4.261007
  C      -7.090702      1.125924      5.637137
  O      -7.921907      0.961212      6.539394
  N      -5.879756      1.756406      5.878940
  C      -5.705257      2.430374      7.037399
  C      -8.022107     -0.590629      4.117814
  H      -5.082798     -4.735872      9.398703
  H      -4.632572     -3.016925      9.423278
  H      -5.789626     -3.648877     10.620912
  H      -7.455486     -4.094260      8.793779
  H      -6.999106     -2.385262      8.823058
  H      -6.878239     -5.516959      6.904443
  H      -6.172493     -5.662017      4.527233
  H      -5.132053     -3.672992      3.412236
  H      -2.445547     -1.497835      6.027262
  H      -5.451837     -1.460407      7.083419
  H      -2.809931      7.650507     -1.168494
  H      -3.979273      6.522785     -0.437283
  H      -4.355532      8.256329     -0.521080
  H      -2.070368      7.015949      1.140434
  H      -2.447946      8.743692      1.060266
  H      -4.444368      9.657560      2.191324
  H      -6.163497      9.357842      3.960544
  H      -6.605896      7.084556      4.900426
  H      -2.821238      5.511149      4.846606
  H      -3.546330      5.453996      2.347012
  H     -10.777130     -1.669417      1.797297
  H     -10.861085     -1.787516      3.567105
  H     -11.001109     -3.258776      2.571381
  H      -8.620643     -2.985484      1.814807
  H      -8.709202     -3.114533      3.576963
  H      -7.928370     -0.890450      0.738881
  H      -6.747646      1.280837      0.973410
  H      -6.340721      2.241777      3.243999
  H      -6.531181      2.813726      7.644185
  H      -8.370773     -1.102198      5.017942
  N      -3.328110      1.639610      3.374217
  N      -3.029610      1.674782      2.283896
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392423613543
  N      -2.327647      0.639756      6.236926
  Mo     -3.783842      1.926563      5.310832
  N      -4.436355      2.662055      7.248110
  C      -3.964120      3.609935      8.226385
  C      -2.699804      3.117551      8.938020
  N      -1.627158      2.781221      8.027856
  C      -0.975007      1.502052      8.128407
  C      -1.009360      0.685143      6.822793
  C      -0.942690      3.850725      7.350944
  C      -0.979305      3.777580      5.801387
  N      -2.302300      3.498994      5.291868
  H      -0.296304      1.108590      6.097715
  H      -0.664170     -0.342564      7.036514
  H       0.089373      1.605573      8.433447
  H      -1.481817      0.921018      8.911736
  H      -0.622502      4.743883      5.402547
  H      -0.288751      3.004535      5.439013
  H      -1.411625      4.800459      7.650303
  H       0.125530      3.906172      7.652704
  H      -4.750027      3.821010      8.973775
  H      -3.742898      4.568278      7.720097
  H      -2.951660      2.215391      9.512815
  H      -2.399246      3.896932      9.670527
  C      -5.451517     -3.735304      9.569782
  C      -6.609073     -3.408644      8.616275
  C      -6.197333     -3.490265      7.167915
  C      -6.395947     -4.660254      6.422899
  C      -6.007406     -4.736748      5.081046
  C      -5.419929     -3.638904      4.460637
  C      -5.198340     -2.463282      5.194723
  C      -4.651317     -1.268769      4.485623
  O      -4.729041     -1.137833      3.272651
  N      -4.072145     -0.276168      5.306366
  C      -2.906594     -0.501565      5.910510
  C      -5.582157     -2.400070      6.540611
  C      -3.540577      7.498327     -0.366378
  C      -2.892727      7.719808      1.007561
  C      -3.883067      7.564850      2.134196
  C      -4.629003      8.657745      2.595591
  C      -5.600201      8.496412      3.587463
  C      -5.843598      7.237584      4.132729
  C      -5.087394      6.136892      3.706732
  C      -5.406473      4.783073      4.278925
  O      -6.576279      4.414899      4.381270
  N      -4.346767      3.978250      4.664607
  C      -3.110184      4.457693      4.907486
  C      -4.116250      6.309318      2.710793
  C     -10.492648     -2.275066      2.646991
  C      -8.970220     -2.454627      2.722525
  C      -8.238964     -1.142683      2.860344
  C      -7.768568     -0.450301      1.734656
  C      -7.095809      0.766071      1.866529
  C      -6.855021      1.300883      3.130318
  C      -7.322459      0.624904      4.264156
  C      -7.098721      1.140083      5.640466
  O      -7.935918      0.984947      6.538774
  N      -5.883125      1.759805      5.885732
  C      -5.706889      2.431165      7.045909
  C      -8.028589     -0.576212      4.119407
  H      -5.070969     -4.751693      9.390808
  H      -4.616678     -3.034193      9.422396
  H      -5.772899     -3.668504     10.619239
  H      -7.443733     -4.103811      8.795659
  H      -6.985086     -2.395646      8.829159
  H      -6.875629     -5.520069      6.897648
  H      -6.179199     -5.655238      4.516794
  H      -5.140426     -3.662274      3.406858
  H      -2.439638     -1.492630      6.022955
  H      -5.441797     -1.466910      7.089739
  H      -2.802897      7.613712     -1.173527
  H      -3.971219      6.488939     -0.436280
  H      -4.352327      8.220548     -0.536349
  H      -2.069149      7.001276      1.143469
  H      -2.451172      8.726868      1.046566
  H      -4.450067      9.646722      2.166104
  H      -6.173802      9.358483      3.932982
  H      -6.616189      7.091841      4.888875
  H      -2.829447      5.519095      4.857248
  H      -3.547999      5.445419      2.356122
  H     -10.772103     -1.659494      1.779309
  H     -10.870335     -1.771358      3.548731
  H     -11.001681     -3.246088      2.557138
  H      -8.615350     -2.975457      1.819142
  H      -8.719024     -3.098772      3.580739
  H      -7.922807     -0.879660      0.741198
  H      -6.740107      1.290416      0.977824
  H      -6.337663      2.251811      3.249341
  H      -6.531906      2.815285      7.652980
  H      -8.382397     -1.085858      5.018494
  N      -3.330346      1.645711      3.380577
  N      -3.033399      1.676709      2.289555
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392436251295
  N      -2.326182      0.644247      6.233517
  Mo     -3.787137      1.930548      5.314806
  N      -4.438489      2.660327      7.255265
  C      -3.964951      3.604973      8.236348
  C      -2.699703      3.110094      8.944415
  N      -1.627312      2.780254      8.031778
  C      -0.971915      1.502417      8.125897
  C      -1.006623      0.691133      6.816694
  C      -0.946492      3.853922      7.357771
  C      -0.984044      3.785818      5.808077
  N      -2.306528      3.505412      5.298363
  H      -0.296600      1.120363      6.092251
  H      -0.657804     -0.336265      7.025126
  H       0.092694      1.607579      8.429449
  H      -1.475950      0.916723      8.907516
  H      -0.630271      4.754427      5.412105
  H      -0.291351      3.016185      5.442698
  H      -1.417957      4.801216      7.660724
  H       0.121804      3.911601      7.658815
  H      -4.749601      3.813087      8.985871
  H      -3.744725      4.565028      7.733074
  H      -2.950257      2.204188      9.513861
  H      -2.399771      3.885392      9.681510
  C      -5.440343     -3.753559      9.567941
  C      -6.598896     -3.420665      8.617728
  C      -6.190651     -3.497405      7.168287
  C      -6.391706     -4.664422      6.419240
  C      -6.006472     -4.735836      5.076057
  C      -5.420416     -3.635711      4.458515
  C      -5.196797     -2.463013      5.196554
  C      -4.652512     -1.266282      4.489673
  O      -4.731895     -1.132991      3.277029
  N      -4.074052     -0.273737      5.311082
  C      -2.905436     -0.497853      5.909817
  C      -5.576695     -2.405005      6.543594
  C      -3.535162      7.480687     -0.371317
  C      -2.890119      7.709273      1.002722
  C      -3.882716      7.558725      2.127869
  C      -4.630568      8.653210      2.582245
  C      -5.604483      8.495834      3.572078
  C      -5.848646      7.239374      4.122312
  C      -5.090402      6.137231      3.703575
  C      -5.410667      4.786060      4.281164
  O      -6.580615      4.418141      4.382682
  N      -4.351533      3.983022      4.672104
  C      -3.115393      4.463614      4.914745
  C      -4.116586      6.305721      2.709635
  C     -10.497554     -2.261468      2.639698
  C      -8.976304     -2.445011      2.725797
  C      -8.242155     -1.134433      2.862680
  C      -7.766099     -0.445682      1.737229
  C      -7.090498      0.769200      1.869031
  C      -6.852211      1.305870      3.132590
  C      -7.326094      0.633826      4.266028
  C      -7.104421      1.149825      5.642169
  O      -7.945209      1.000342      6.538069
  N      -5.886224      1.763973      5.890051
  C      -5.709223      2.432763      7.051982
  C      -8.034913     -0.565601      4.121172
  H      -5.061854     -4.769733      9.383416
  H      -4.603848     -3.053697      9.424132
  H      -5.760635     -3.691757     10.618038
  H      -7.434089     -4.115310      8.796491
  H      -6.972995     -2.407989      8.835326
  H      -6.870923     -5.525638      6.891863
  H      -6.180235     -5.651963      4.508607
  H      -5.143229     -3.654999      3.404030
  H      -2.435975     -1.488070      6.019158
  H      -5.435380     -1.474009      7.096101
  H      -2.796267      7.593517     -1.177686
  H      -3.964235      6.470398     -0.437406
  H      -4.347625      8.200964     -0.545892
  H      -2.065912      6.992417      1.143481
  H      -2.449821      8.716838      1.037888
  H      -4.451008      9.640286      2.148717
  H      -6.179525      9.359144      3.911994
  H      -6.623527      7.096374      4.876622
  H      -2.835716      5.525268      4.863958
  H      -3.546842      5.440500      2.360616
  H     -10.769701     -1.648846      1.767628
  H     -10.879595     -1.752765      3.536763
  H     -11.008884     -3.231330      2.550682
  H      -8.616909     -2.970982      1.827195
  H      -8.732245     -3.085475      3.588780
  H      -7.918166     -0.876574      0.744131
  H      -6.729908      1.290548      0.980577
  H      -6.331638      2.255182      3.250913
  H      -6.533584      2.817713      7.659296
  H      -8.393762     -1.072231      5.019858
  N      -3.334194      1.650025      3.385270
  N      -3.038310      1.677549      2.293727
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392446739731
  N      -2.326327      0.651366      6.230816
  Mo     -3.791838      1.938203      5.320251
  N      -4.443447      2.661628      7.263282
  C      -3.969450      3.602199      8.248076
  C      -2.704462      3.103491      8.953814
  N      -1.631354      2.779946      8.039632
  C      -0.973839      1.502744      8.127418
  C      -1.006725      0.698474      6.813680
  C      -0.952905      3.858135      7.370419
  C      -0.990039      3.797231      5.820386
  N      -2.311427      3.515266      5.308799
  H      -0.298639      1.134385      6.091489
  H      -0.654986     -0.329119      7.016060
  H       0.090467      1.607900      8.432032
  H      -1.477467      0.912024      8.905501
  H      -0.639148      4.768832      5.429147
  H      -0.294614      3.031713      5.451420
  H      -1.426660      4.802873      7.677720
  H       0.115197      3.917048      7.671884
  H      -4.753847      3.808086      8.998453
  H      -3.748339      4.563873      7.748333
  H      -2.955122      2.193540      9.516742
  H      -2.405430      3.873822      9.696477
  C      -5.417480     -3.783450      9.559787
  C      -6.579835     -3.443909      8.616688
  C      -6.177572     -3.510280      7.165166
  C      -6.378928     -4.673040      6.409635
  C      -5.998425     -4.735196      5.064632
  C      -5.417272     -3.629930      4.451892
  C      -5.194126     -2.461029      5.196018
  C      -4.656004     -1.258630      4.494040
  O      -4.739500     -1.119957      3.282223
  N      -4.079189     -0.267378      5.318324
  C      -2.907139     -0.491027      5.910748
  C      -5.568949     -2.412295      6.544820
  C      -3.517153      7.459215     -0.379217
  C      -2.878637      7.696694      0.996357
  C      -3.876619      7.551982      2.117451
  C      -4.628173      8.648559      2.560546
  C      -5.607621      8.496499      3.545730
  C      -5.853477      7.243356      4.102624
  C      -5.091412      6.139372      3.695684
  C      -5.413779      4.791918      4.280775
  O      -6.584072      4.424360      4.379596
  N      -4.356088      3.991510      4.680800
  C      -3.120615      4.472854      4.924477
  C      -4.112256      6.302574      2.706063
  C     -10.509501     -2.248129      2.643108
  C      -8.989119     -2.435343      2.735207
  C      -8.252425     -1.125675      2.868590
  C      -7.776097     -0.439488      1.741705
  C      -7.099128      0.774872      1.871215
  C      -6.859240      1.313334      3.133709
  C      -7.333368      0.643846      4.268466
  C      -7.111263      1.161395      5.643701
  O      -7.952767      1.014203      6.539290
  N      -5.891479      1.772473      5.892994
  C      -5.714287      2.437527      7.057280
  C      -8.043918     -0.554824      4.125924
  H      -5.039547     -4.798125      9.366030
  H      -4.581523     -3.082434      9.418567
  H      -5.734013     -3.729990     10.611502
  H      -7.413958     -4.140317      8.793784
  H      -6.953485     -2.433040      8.843196
  H      -6.854529     -5.538148      6.878792
  H      -6.172119     -5.648213      4.492170
  H      -5.143115     -3.642481      3.396521
  H      -2.436272     -1.480911      6.017022
  H      -5.427808     -1.484708      7.103059
  H      -2.774805      7.568474     -1.182909
  H      -3.944486      6.447944     -0.441338
  H      -4.329799      8.177375     -0.561431
  H      -2.054106      6.981823      1.145043
  H      -2.439938      8.704917      1.027534
  H      -4.447105      9.633021      2.121723
  H      -6.185449      9.361426      3.876696
  H      -6.632728      7.104036      4.853119
  H      -2.841746      5.534722      4.873533
  H      -3.539752      5.435682      2.365806
  H     -10.776658     -1.638226      1.767576
  H     -10.893134     -1.734562      3.536712
  H     -11.023466     -3.216778      2.556137
  H      -8.628037     -2.966420      1.840285
  H      -8.749217     -3.071877      3.602278
  H      -7.929366     -0.871661      0.749340
  H      -6.738306      1.294340      0.981751
  H      -6.337553      2.262282      3.249511
  H      -6.538373      2.822961      7.664526
  H      -8.403689     -1.059123      5.025588
  N      -3.337090      1.657927      3.391805
  N      -3.040883      1.681503      2.300230
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392451541436
  N      -2.325613      0.650346      6.230482
  Mo     -3.791316      1.936900      5.318676
  N      -4.443062      2.661870      7.261314
  C      -3.969739      3.604319      8.244562
  C      -2.704735      3.107087      8.951334
  N      -1.631626      2.781693      8.037679
  C      -0.975049      1.504146      8.127286
  C      -1.006597      0.698444      6.814395
  C      -0.952769      3.858885      7.367241
  C      -0.989280      3.796113      5.817312
  N      -2.310391      3.513243      5.305452
  H      -0.298032      1.133610      6.092193
  H      -0.654720     -0.328758      7.018527
  H       0.088910      1.608441      8.433473
  H      -1.480367      0.914391      8.905008
  H      -0.638350      4.767247      5.424965
  H      -0.293527      3.030305      5.449470
  H      -1.426612      4.803982      7.673258
  H       0.115215      3.918159      7.669028
  H      -4.754520      3.811638      8.994131
  H      -3.748620      4.565047      7.742920
  H      -2.955509      2.198199      9.515933
  H      -2.405549      3.878688      9.692541
  C      -5.420174     -3.783638      9.562083
  C      -6.581515     -3.442823      8.618141
  C      -6.178148     -3.510209      7.166955
  C      -6.378245     -4.673874      6.412467
  C      -5.996180     -4.737461      5.067994
  C      -5.414598     -3.632725      4.454730
  C      -5.192785     -2.462906      5.197685
  C      -4.654516     -1.260758      4.495217
  O      -4.736211     -1.123619      3.283132
  N      -4.079115     -0.268500      5.319617
  C      -2.906970     -0.492224      5.911710
  C      -5.569347     -2.412603      6.546024
  C      -3.516374      7.472147     -0.377040
  C      -2.877618      7.703342      0.999569
  C      -3.876029      7.555051      2.119831
  C      -4.628395      8.650161      2.565252
  C      -5.608234      8.495078      3.549535
  C      -5.853657      7.240391      4.103136
  C      -5.090890      6.137803      3.693808
  C      -5.412895      4.788835      4.275641
  O      -6.583083      4.420298      4.372255
  N      -4.355415      3.989484      4.677711
  C      -3.119754      4.470736      4.921004
  C      -4.111249      6.304067      2.705161
  C     -10.513971     -2.244543      2.643713
  C      -8.994220     -2.436806      2.736325
  C      -8.253900     -1.129081      2.868568
  C      -7.775693     -0.444951      1.741244
  C      -7.096073      0.767919      1.869990
  C      -6.855457      1.307028      3.132033
  C      -7.331292      0.639606      4.267237
  C      -7.108888      1.157585      5.642216
  O      -7.949517      1.009155      6.538446
  N      -5.890310      1.771360      5.891081
  C      -5.713823      2.436895      7.055061
  C      -8.044357     -0.557751      4.125523
  H      -5.043771     -4.799072      9.369401
  H      -4.583225     -3.083969      9.420438
  H      -5.737132     -3.728812     10.613589
  H      -7.416746     -4.138010      8.794825
  H      -6.953665     -2.431330      8.844239
  H      -6.854060     -5.538593      6.882102
  H      -6.169003     -5.651185      4.496428
  H      -5.139074     -3.646507      3.399742
  H      -2.436793     -1.482388      6.018474
  H      -5.429124     -1.484377      7.103388
  H      -2.773863      7.583602     -1.180262
  H      -3.945042      6.461700     -0.443049
  H      -4.328072      8.192085     -0.556370
  H      -2.053734      6.987108      1.145201
  H      -2.437719      8.711139      1.034919
  H      -4.447569      9.635814      2.129049
  H      -6.186632      9.358894      3.882362
  H      -6.633283      7.098829      4.852817
  H      -2.840698      5.532562      4.869854
  H      -3.537958      5.438433      2.363037
  H     -10.778548     -1.634134      1.767747
  H     -10.895942     -1.729058      3.536911
  H     -11.031487     -3.211308      2.557044
  H      -8.634782     -2.969932      1.841972
  H      -8.756470     -3.073037      3.604183
  H      -7.929685     -0.877513      0.749170
  H      -6.733736      1.285903      0.980279
  H      -6.332269      2.255215      3.247033
  H      -6.538073      2.822205      7.662235
  H      -8.405138     -1.060623      5.025594
  N      -3.336144      1.654614      3.390400
  N      -3.039181      1.677322      2.299048
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392454884425
  N      -2.326992      0.650205      6.231048
  Mo     -3.792000      1.937343      5.317934
  N      -4.444508      2.664268      7.259596
  C      -3.971736      3.607816      8.241922
  C      -2.707170      3.111292      8.949982
  N      -1.634127      2.783357      8.036935
  C      -0.979021      1.505187      8.128798
  C      -1.008854      0.698365      6.816570
  C      -0.953642      3.859235      7.366036
  C      -0.989236      3.795331      5.816114
  N      -2.310136      3.512437      5.303665
  H      -0.299336      1.132690      6.094743
  H      -0.657484     -0.328787      7.022220
  H       0.084459      1.608085      8.437255
  H      -1.486748      0.916501      8.905777
  H      -0.637765      4.766083      5.423323
  H      -0.293548      3.028964      5.449172
  H      -1.426643      4.805086      7.671060
  H       0.114220      3.917623      7.668471
  H      -4.757161      3.816607      8.990416
  H      -3.749954      4.567853      7.739107
  H      -2.958409      2.203755      9.516552
  H      -2.407480      3.884314      9.689466
  C      -5.415332     -3.791562      9.562283
  C      -6.577537     -3.448619      8.620136
  C      -6.175082     -3.513602      7.168475
  C      -6.372942     -4.677382      6.413558
  C      -5.991632     -4.739598      5.068888
  C      -5.412712     -3.633345      4.455752
  C      -5.192992     -2.463359      5.199006
  C      -4.656535     -1.259967      4.496878
  O      -4.737972     -1.122764      3.284892
  N      -4.082075     -0.267427      5.322116
  C      -2.909634     -0.491881      5.913622
  C      -5.569211     -2.414262      6.547670
  C      -3.510381      7.482165     -0.376730
  C      -2.872978      7.707906      1.001527
  C      -3.873094      7.557600      2.120065
  C      -4.626261      8.651959      2.566126
  C      -5.607141      8.495176      3.549094
  C      -5.852832      7.239612      4.100678
  C      -5.089456      6.137763      3.690602
  C      -5.411720      4.787874      4.270327
  O      -6.581913      4.418588      4.364020
  N      -4.354749      3.989238      4.674840
  C      -3.118997      4.469981      4.918367
  C      -4.108772      6.305730      2.703246
  C     -10.519097     -2.243170      2.646361
  C      -8.999577     -2.437821      2.739896
  C      -8.257658     -1.130904      2.870163
  C      -7.780144     -0.448346      1.741567
  C      -7.099478      0.764036      1.868317
  C      -6.857331      1.304418      3.129503
  C      -7.332036      0.638486      4.266017
  C      -7.109093      1.158186      5.640386
  O      -7.948987      1.009157      6.537202
  N      -5.891340      1.773458      5.888823
  C      -5.715280      2.439188      7.052573
  C      -8.046173     -0.558601      4.126381
  H      -5.040125     -4.807206      9.368448
  H      -4.578396     -3.092226      9.419044
  H      -5.730494     -3.736928     10.614338
  H      -7.413167     -4.143560      8.796009
  H      -6.948587     -2.437245      8.848564
  H      -6.846379     -5.543467      6.883124
  H      -6.162731     -5.653510      4.497093
  H      -5.137870     -3.646151      3.400577
  H      -2.441194     -1.482781      6.021381
  H      -5.430198     -1.486022      7.105313
  H      -2.766528      7.594376     -1.178617
  H      -3.941140      6.472831     -0.446221
  H      -4.320301      8.204386     -0.554998
  H      -2.050473      6.989814      1.145809
  H      -2.431247      8.715028      1.040645
  H      -4.445148      9.638300      2.131578
  H      -6.186120      9.358386      3.882518
  H      -6.633164      7.096976      4.849432
  H      -2.839301      5.531652      4.867209
  H      -3.534833      5.440831      2.360341
  H     -10.782071     -1.633186      1.769605
  H     -10.900559     -1.726095      3.538868
  H     -11.038332     -3.209091      2.560384
  H      -8.640932     -2.972975      1.846432
  H      -8.763246     -3.073129      3.608773
  H      -7.935462     -0.881816      0.750075
  H      -6.737850      1.280993      0.977692
  H      -6.333948      2.252611      3.243133
  H      -6.539869      2.824240      7.659629
  H      -8.406050     -1.060323      5.027515
  N      -3.335359      1.652415      3.390213
  N      -3.036882      1.673393      2.299341
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392456191351
  N      -2.327859      0.650197      6.231605
  Mo     -3.792350      1.937427      5.317602
  N      -4.445322      2.665523      7.258725
  C      -3.972609      3.609438      8.240720
  C      -2.708011      3.113412      8.949070
  N      -1.635287      2.784357      8.036030
  C      -0.980435      1.506151      8.129052
  C      -1.009849      0.698558      6.817315
  C      -0.954111      3.859620      7.364847
  C      -0.989374      3.794916      5.814953
  N      -2.310264      3.511985      5.302456
  H      -0.300155      1.132320      6.095336
  H      -0.658555     -0.328474      7.023767
  H       0.082915      1.608922      8.438054
  H      -1.488707      0.917985      8.906071
  H      -0.637701      4.765424      5.421763
  H      -0.293822      3.028185      5.448549
  H      -1.426738      4.805856      7.669259
  H       0.113707      3.917669      7.667532
  H      -4.758139      3.818522      8.989039
  H      -3.750899      4.569364      7.737633
  H      -2.959114      2.206645      9.516924
  H      -2.407939      3.887354      9.687424
  C      -5.412379     -3.797836      9.563050
  C      -6.574634     -3.451294      8.622215
  C      -6.173192     -3.515113      7.170198
  C      -6.371083     -4.678679      6.414923
  C      -5.991045     -4.740131      5.069902
  C      -5.413258     -3.633256      4.456720
  C      -5.193444     -2.463518      5.200352
  C      -4.657565     -1.259919      4.498087
  O      -4.738983     -1.122713      3.286168
  N      -4.083594     -0.267053      5.323544
  C      -2.911040     -0.491648      5.914888
  C      -5.568445     -2.415210      6.549422
  C      -3.508138      7.486188     -0.376531
  C      -2.871361      7.709494      1.002449
  C      -3.872173      7.558558      2.120306
  C      -4.625548      8.652652      2.566704
  C      -5.606714      8.495247      3.549281
  C      -5.852565      7.239350      4.100101
  C      -5.089131      6.137753      3.689540
  C      -5.411542      4.787399      4.268151
  O      -6.581736      4.417832      4.360617
  N      -4.354714      3.988861      4.673163
  C      -3.118909      4.469522      4.916751
  C      -4.108097      6.306328      2.702637
  C     -10.520965     -2.242204      2.644655
  C      -9.001659     -2.437619      2.741006
  C      -8.259126     -1.131062      2.870802
  C      -7.781121     -0.449504      1.741778
  C      -7.099744      0.762540      1.867764
  C      -6.857520      1.303649      3.128637
  C      -7.332691      0.638766      4.265551
  C      -7.109803      1.159298      5.639684
  O      -7.950050      1.011019      6.536325
  N      -5.892162      1.774552      5.888018
  C      -5.716100      2.440607      7.051531
  C      -8.047479     -0.558064      4.126659
  H      -5.039614     -4.814139      9.368023
  H      -4.574170     -3.100131      9.419245
  H      -5.726294     -3.743255     10.615468
  H      -7.411618     -4.144718      8.797577
  H      -6.943363     -2.439464      8.852341
  H      -6.843558     -5.545282      6.884506
  H      -6.162188     -5.653870      4.497848
  H      -5.139566     -3.645279      3.401244
  H      -2.443137     -1.482716      6.023551
  H      -5.429296     -1.487058      7.107188
  H      -2.763603      7.598403     -1.177780
  H      -3.940099      6.477466     -0.447474
  H      -4.317054      8.209603     -0.554531
  H      -2.049692      6.990348      1.146261
  H      -2.428510      8.716193      1.043152
  H      -4.444361      9.639245      2.132766
  H      -6.185868      9.358214      3.883028
  H      -6.633067      7.096434      4.848622
  H      -2.838951      5.531117      4.865476
  H      -3.534013      5.441694      2.359306
  H     -10.782122     -1.632931      1.766868
  H     -10.903709     -1.724127      3.536031
  H     -11.040511     -3.207964      2.558710
  H      -8.641992     -2.974136      1.848764
  H      -8.767314     -3.072180      3.610969
  H      -7.936517     -0.883583      0.750563
  H      -6.737762      1.278721      0.976836
  H      -6.333599      2.251579      3.241979
  H      -6.540869      2.825458      7.658550
  H      -8.407756     -1.058898      5.028119
  N      -3.335073      1.650758      3.390355
  N      -3.035793      1.670392      2.299701
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6152.829149701437
  N      -2.330755      0.651023      6.233202
  Mo     -3.794100      1.938711      5.317915
  N      -4.447820      2.668757      7.258119
  C      -3.974828      3.612557      8.240154
  C      -2.710417      3.116461      8.948774
  N      -1.638238      2.785960      8.035656
  C      -0.983650      1.507752      8.130136
  C      -1.012794      0.699284      6.818970
  C      -0.955856      3.860399      7.364367
  C      -0.990368      3.794622      5.814507
  N      -2.311228      3.512040      5.301640
  H      -0.302838      1.132174      6.096773
  H      -0.661811     -0.327683      7.026317
  H       0.079577      1.610517      8.439632
  H      -1.492434      0.920226      8.907306
  H      -0.638125      4.764723      5.420851
  H      -0.295118      3.027245      5.448999
  H      -1.427951      4.807203      7.667837
  H       0.111841      3.917863      7.667640
  H      -4.760382      3.821767      8.988439
  H      -3.752989      4.572552      7.737272
  H      -2.961618      2.210603      9.518019
  H      -2.409638      3.891284      9.685930
  C      -5.404106     -3.814893      9.563328
  C      -6.566724     -3.459925      8.625994
  C      -6.168197     -3.520000      7.173008
  C      -6.365949     -4.682578      6.416093
  C      -5.989068     -4.741069      5.070114
  C      -5.414413     -3.632124      4.457581
  C      -5.194652     -2.463401      5.202898
  C      -4.661142     -1.258530      4.500961
  O      -4.743468     -1.120498      3.289296
  N      -4.087944     -0.265307      5.326869
  C      -2.915118     -0.490320      5.917840
  C      -5.566656     -2.418080      6.552928
  C      -3.504405      7.489313     -0.378471
  C      -2.868001      7.709815      1.001161
  C      -3.869531      7.559409      2.118484
  C      -4.622454      8.653834      2.564843
  C      -5.603867      8.496765      3.547219
  C      -5.850574      7.240903      4.097830
  C      -5.087738      6.138968      3.687160
  C      -5.411169      4.788476      4.264970
  O      -6.581552      4.419029      4.355323
  N      -4.355008      3.989557      4.670977
  C      -3.119102      4.469840      4.915092
  C      -4.106379      6.307170      2.700512
  C     -10.523338     -2.240841      2.641518
  C      -9.004319     -2.435898      2.743708
  C      -8.261904     -1.129242      2.872542
  C      -7.783405     -0.449204      1.742740
  C      -7.101627      0.762786      1.867340
  C      -6.859601      1.305362      3.127674
  C      -7.335480      0.642157      4.265248
  C      -7.112915      1.164247      5.638900
  O      -7.954194      1.018016      6.534974
  N      -5.894877      1.778455      5.887216
  C      -5.718628      2.444795      7.050541
  C      -8.050580     -0.554670      4.127668
  H      -5.036264     -4.832176      9.364159
  H      -4.563184     -3.120383      9.419730
  H      -5.715422     -3.762260     10.616608
  H      -7.406325     -4.150472      8.800194
  H      -6.930789     -2.447458      8.860632
  H      -6.835910     -5.550838      6.885162
  H      -6.160093     -5.654032      4.496781
  H      -5.143306     -3.641546      3.401411
  H      -2.447958     -1.481597      6.027969
  H      -5.427595     -1.490555      7.111766
  H      -2.759047      7.600525     -1.179098
  H      -3.938652      6.481651     -0.450644
  H      -4.311542      8.214726     -0.556455
  H      -2.047937      6.988756      1.144631
  H      -2.422863      8.715651      1.043235
  H      -4.440725      9.640403      2.131065
  H      -6.182711      9.359926      3.881025
  H      -6.631272      7.098544      4.846254
  H      -2.838466      5.531236      4.863605
  H      -3.532706      5.442337      2.356990
  H     -10.781583     -1.633569      1.761493
  H     -10.909408     -1.720991      3.530430
  H     -11.042233     -3.206988      2.555880
  H      -8.641724     -2.974877      1.854113
  H      -8.773178     -3.068421      3.616013
  H      -7.938565     -0.884567      0.752045
  H      -6.739205      1.277693      0.975855
  H      -6.335064      2.253059      3.240435
  H      -6.543658      2.829278      7.657595
  H      -8.411385     -1.054125      5.029658
  N      -3.335816      1.648815      3.391641
  N      -3.035162      1.665943      2.301322
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392458263456
  N      -2.331439      0.650636      6.232160
  Mo     -3.794907      1.938874      5.317842
  N      -4.447646      2.668642      7.258564
  C      -3.974045      3.612105      8.240608
  C      -2.709483      3.115552      8.948598
  N      -1.637788      2.785032      8.034939
  C      -0.983397      1.506678      8.128785
  C      -1.013210      0.698526      6.817396
  C      -0.955454      3.859502      7.363634
  C      -0.990616      3.794110      5.813760
  N      -2.311752      3.511927      5.301344
  H      -0.303481      1.131460      6.095005
  H      -0.662300     -0.328547      7.024364
  H       0.079974      1.609218      8.437870
  H      -1.491951      0.919051      8.906032
  H      -0.638333      4.764237      5.420208
  H      -0.295685      3.026684      5.447794
  H      -1.427230      4.806336      7.667519
  H       0.112380      3.916673      7.666488
  H      -4.759226      3.821305      8.989295
  H      -3.752214      4.572165      7.737869
  H      -2.960669      2.209629      9.517747
  H      -2.408217      3.890140      9.685815
  C      -5.404906     -3.813067      9.564137
  C      -6.567582     -3.458389      8.626744
  C      -6.169289     -3.518977      7.173737
  C      -6.367221     -4.681820      6.417275
  C      -5.990619     -4.740765      5.071238
  C      -5.416098     -3.632019      4.458191
  C      -5.196154     -2.463025      5.203096
  C      -4.662759     -1.258292      4.500764
  O      -4.745412     -1.120448      3.289099
  N      -4.089196     -0.265079      5.326407
  C      -2.916172     -0.490460      5.916802
  C      -5.567849     -2.417315      6.553189
  C      -3.505552      7.488370     -0.378225
  C      -2.868800      7.709057      1.001215
  C      -3.870082      7.559340      2.118871
  C      -4.622538      8.654087      2.565213
  C      -5.603689      8.497544      3.547956
  C      -5.850624      7.241887      4.098971
  C      -5.088259      6.139635      3.688284
  C      -5.411800      4.789253      4.266271
  O      -6.582235      4.420020      4.356957
  N      -4.355640      3.989997      4.671643
  C      -3.119534      4.469973      4.915387
  C      -4.107161      6.307315      2.701276
  C     -10.520096     -2.242756      2.639682
  C      -9.000959     -2.436442      2.742530
  C      -8.259603     -1.129232      2.872066
  C      -7.781143     -0.448550      1.742600
  C      -7.100209      0.763906      1.867739
  C      -6.858956      1.306248      3.128349
  C      -7.334843      0.642399      4.265569
  C      -7.112847      1.164253      5.639383
  O      -7.954231      1.017487      6.535301
  N      -5.895001      1.778741      5.887952
  C      -5.718588      2.444984      7.051376
  C      -8.049158     -0.554828      4.127405
  H      -5.037129     -4.830437      9.365288
  H      -4.563911     -3.118674      9.420300
  H      -5.716173     -3.760052     10.617418
  H      -7.407203     -4.148836      8.801210
  H      -6.931608     -2.445826      8.861041
  H      -6.837106     -5.549918      6.886729
  H      -6.161754     -5.653923      4.498242
  H      -5.145192     -3.641852      3.401975
  H      -2.449189     -1.481867      6.026524
  H      -5.428673     -1.489602      7.111686
  H      -2.760290      7.599068     -1.179020
  H      -3.940174      6.480837     -0.450022
  H      -4.312465      8.214008     -0.556314
  H      -2.048976      6.987728      1.144729
  H      -2.423267      8.714743      1.042887
  H      -4.440655      9.640506      2.131145
  H      -6.182179      9.360954      3.881743
  H      -6.631146      7.099950      4.847661
  H      -2.838705      5.531326      4.864051
  H      -3.533876      5.442215      2.357766
  H     -10.778505     -1.635498      1.759693
  H     -10.907087     -1.723514      3.528546
  H     -11.037991     -3.209401      2.553546
  H      -8.637489     -2.974865      1.852945
  H      -8.769645     -3.069017      3.614788
  H      -7.935628     -0.883791      0.751740
  H      -6.737787      1.279270      0.976519
  H      -6.335009      2.254230      3.241633
  H      -6.543400      2.829429      7.658598
  H      -8.409919     -1.054787      5.029133
  N      -3.337832      1.649616      3.391278
  N      -3.037913      1.667056      2.300488
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392457513100
  N      -2.338887      0.653324      6.235034
  Mo     -3.800391      1.943826      5.321338
  N      -4.452940      2.674604      7.261839
  C      -3.977722      3.615796      8.245372
  C      -2.713143      3.117314      8.951913
  N      -1.642999      2.786070      8.036732
  C      -0.988780      1.507631      8.130324
  C      -1.019929      0.699840      6.818761
  C      -0.959196      3.860417      7.366686
  C      -0.993923      3.795643      5.816806
  N      -2.315311      3.514712      5.304227
  H      -0.310679      1.132306      6.095711
  H      -0.669471     -0.327469      7.025239
  H       0.074789      1.609989      8.438815
  H      -1.496923      0.919963      8.907809
  H      -0.640986      4.765716      5.423751
  H      -0.299616      3.027749      5.450755
  H      -1.430222      4.807582      7.670684
  H       0.108542      3.916377      7.670130
  H      -4.762271      3.824085      8.995009
  H      -3.755578      4.576808      7.744610
  H      -2.964435      2.211756      9.521572
  H      -2.410103      3.891709      9.688625
  C      -5.384028     -3.848933      9.561786
  C      -6.548606     -3.477975      8.632983
  C      -6.157834     -3.529619      7.177516
  C      -6.354896     -4.690120      6.417082
  C      -5.985622     -4.741683      5.068806
  C      -5.419018     -3.627807      4.457463
  C      -5.199863     -2.461133      5.206302
  C      -4.672393     -1.252740      4.505582
  O      -4.758077     -1.112070      3.294580
  N      -4.099986     -0.259669      5.332657
  C      -2.926076     -0.486503      5.921031
  C      -5.564614     -2.422802      6.558586
  C      -3.498026      7.478165     -0.385233
  C      -2.862698      7.700663      0.994550
  C      -3.865550      7.556462      2.111552
  C      -4.617183      8.653633      2.553274
  C      -5.599107      8.501734      3.535943
  C      -5.847905      7.248386      4.091470
  C      -5.086665      6.143810      3.685166
  C      -5.412834      4.795274      4.266095
  O      -6.583893      4.427723      4.355299
  N      -4.358163      3.994947      4.673248
  C      -3.121524      4.473619      4.917455
  C      -4.104660      6.306775      2.698248
  C     -10.521087     -2.239858      2.629562
  C      -9.002377     -2.429166      2.746293
  C      -8.264515     -1.120054      2.875633
  C      -7.785893     -0.440247      1.745621
  C      -7.106153      0.772954      1.869667
  C      -6.866137      1.316928      3.129863
  C      -7.342823      0.654434      4.267465
  C      -7.120976      1.177461      5.641017
  O      -7.964268      1.034227      6.535790
  N      -5.901968      1.788835      5.890119
  C      -5.724239      2.454028      7.054088
  C      -8.056189     -0.543558      4.130291
  H      -5.025000     -4.867442      9.353121
  H      -4.538560     -3.159820      9.418748
  H      -5.689405     -3.801636     10.617041
  H      -7.392418     -4.163748      8.805738
  H      -6.904181     -2.464832      8.877366
  H      -6.818360     -5.562373      6.885229
  H      -6.155956     -5.653052      4.492734
  H      -5.153697     -3.631576      3.399791
  H      -2.459735     -1.478192      6.031273
  H      -5.426038     -1.496730      7.119974
  H      -2.751066      7.584092     -1.185089
  H      -3.935781      6.471830     -0.454884
  H      -4.302289      8.205853     -0.566915
  H      -2.045317      6.977168      1.141160
  H      -2.413960      8.705162      1.034195
  H      -4.434083      9.638255      2.115650
  H      -6.177056      9.366877      3.866162
  H      -6.629159      7.110396      4.840130
  H      -2.839160      5.534539      4.865886
  H      -3.532305      5.439811      2.357927
  H     -10.773673     -1.636948      1.744922
  H     -10.917231     -1.718236      3.512982
  H     -11.035253     -3.208454      2.542989
  H      -8.630288     -2.971131      1.862401
  H      -8.777091     -3.057369      3.623251
  H      -7.938774     -0.877152      0.755239
  H      -6.743326      1.287333      0.978048
  H      -6.342026      2.264848      3.243124
  H      -6.548982      2.838152      7.661830
  H      -8.417350     -1.042595      5.032353
  N      -3.343553      1.651451      3.395779
  N      -3.042276      1.665692      2.305285
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392460550030
  N      -2.332586      0.652179      6.233216
  Mo     -3.795824      1.940960      5.319728
  N      -4.448871      2.669723      7.260734
  C      -3.975054      3.611649      8.244182
  C      -2.710418      3.114051      8.951288
  N      -1.638831      2.784851      8.037019
  C      -0.983653      1.506781      8.129726
  C      -1.014036      0.699468      6.817823
  C      -0.956819      3.860364      7.367028
  C      -0.991530      3.796257      5.817145
  N      -2.312496      3.514091      5.304276
  H      -0.304662      1.132832      6.095384
  H      -0.663135     -0.327741      7.023853
  H       0.079834      1.609829      8.438121
  H      -1.491306      0.918424      8.906993
  H      -0.639506      4.766822      5.424455
  H      -0.296227      3.029381      5.450688
  H      -1.429342      4.806624      7.671493
  H       0.110835      3.917895      7.670349
  H      -4.760056      3.819606      8.993387
  H      -3.753230      4.572497      7.742939
  H      -2.961603      2.207342      9.519180
  H      -2.409125      3.887589      9.689577
  C      -5.397981     -3.826224      9.562582
  C      -6.560673     -3.464098      8.628163
  C      -6.165092     -3.521887      7.174284
  C      -6.363405     -4.683722      6.416331
  C      -5.989119     -4.740169      5.069554
  C      -5.416432     -3.630047      4.457343
  C      -5.196101     -2.462078      5.203632
  C      -4.664165     -1.256221      4.502146
  O      -4.747895     -1.117340      3.290637
  N      -4.091118     -0.263204      5.328324
  C      -2.917847     -0.488829      5.917995
  C      -5.565701     -2.418743      6.554370
  C      -3.504778      7.478656     -0.381813
  C      -2.868178      7.703477      0.996939
  C      -3.869437      7.556703      2.114951
  C      -4.621996      8.652548      2.558318
  C      -5.603269      8.498548      3.541280
  C      -5.850268      7.244353      4.095495
  C      -5.087843      6.141059      3.687806
  C      -5.412053      4.791975      4.268423
  O      -6.582717      4.423834      4.360444
  N      -4.356206      3.992351      4.673868
  C      -3.120079      4.472254      4.918075
  C      -4.106537      6.306198      2.700581
  C     -10.520872     -2.240077      2.634592
  C      -9.001991     -2.432260      2.742590
  C      -8.261966     -1.124339      2.872714
  C      -7.783547     -0.443282      1.743495
  C      -7.103171      0.769356      1.868936
  C      -6.862276      1.311579      3.129594
  C      -7.338297      0.647539      4.266585
  C      -7.115554      1.168883      5.640462
  O      -7.957183      1.023252      6.536317
  N      -5.896997      1.781970      5.889033
  C      -5.719869      2.447086      7.053090
  C      -8.052175     -0.549920      4.128147
  H      -5.034384     -4.844291      9.359711
  H      -4.554459     -3.134694      9.420122
  H      -5.707606     -3.775694     10.616448
  H      -7.402582     -4.151939      8.801994
  H      -6.920579     -2.450934      8.866066
  H      -6.831836     -5.552900      6.885177
  H      -6.160675     -5.652450      4.495323
  H      -5.147094     -3.637915      3.400712
  H      -2.450519     -1.480128      6.027316
  H      -5.426465     -1.491771      7.114077
  H      -2.759495      7.587346     -1.182836
  H      -3.939000      6.470775     -0.450806
  H      -4.311918      8.203481     -0.562054
  H      -2.048179      6.982791      1.142593
  H      -2.422967      8.709313      1.035755
  H      -4.440140      9.637825      2.121701
  H      -6.181883      9.362766      3.872688
  H      -6.631061      7.104306      4.844237
  H      -2.839245      5.533598      4.866863
  H      -3.533309      5.440184      2.359360
  H     -10.776977     -1.634121      1.753055
  H     -10.911213     -1.720140      3.521564
  H     -11.037488     -3.207325      2.547943
  H      -8.635110     -2.971514      1.854926
  H      -8.772808     -3.063461      3.616347
  H      -7.937571     -0.878470      0.752565
  H      -6.740677      1.284859      0.977847
  H      -6.338401      2.259534      3.243091
  H      -6.544606      2.831553      7.660527
  H      -8.413024     -1.050135      5.029698
  N      -3.338920      1.651948      3.393353
  N      -3.038747      1.668990      2.302803
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392461430341
  N      -2.332622      0.651935      6.233115
  Mo     -3.795836      1.940546      5.319151
  N      -4.448684      2.669901      7.260009
  C      -3.975024      3.612187      8.243207
  C      -2.710500      3.114679      8.950620
  N      -1.638921      2.785055      8.036508
  C      -0.983875      1.506950      8.129695
  C      -1.014238      0.699166      6.818069
  C      -0.956838      3.860277      7.366101
  C      -0.991397      3.795478      5.816254
  N      -2.312369      3.513437      5.303263
  H      -0.304497      1.132015      6.095644
  H      -0.663725     -0.328113      7.024562
  H       0.079605      1.610041      8.438111
  H      -1.491642      0.918930      8.907151
  H      -0.639043      4.765750      5.423125
  H      -0.296236      3.028259      5.450241
  H      -1.429393      4.806670      7.670105
  H       0.110798      3.917934      7.669504
  H      -4.760109      3.820313      8.992276
  H      -3.753170      4.572859      7.741669
  H      -2.961880      2.208122      9.518673
  H      -2.409176      3.888341      9.688791
  C      -5.399528     -3.826354      9.563395
  C      -6.561670     -3.463125      8.628737
  C      -6.165782     -3.521467      7.174994
  C      -6.363912     -4.683590      6.417428
  C      -5.989256     -4.740550      5.070770
  C      -5.416399     -3.630670      4.458300
  C      -5.196277     -2.462407      5.204181
  C      -4.664272     -1.256787      4.502343
  O      -4.747988     -1.118297      3.290790
  N      -4.091119     -0.263521      5.328107
  C      -2.917889     -0.489136      5.918132
  C      -5.566243     -2.418530      6.554814
  C      -3.505928      7.481235     -0.381542
  C      -2.868553      7.704998      0.997045
  C      -3.869342      7.557662      2.115417
  C      -4.621470      8.653389      2.559836
  C      -5.602395      8.498955      3.543103
  C      -5.849473      7.244425      4.096534
  C      -5.087414      6.141223      3.687839
  C      -5.411702      4.791894      4.267849
  O      -6.582414      4.423900      4.359978
  N      -4.355898      3.991846      4.672628
  C      -3.119919      4.471712      4.917205
  C      -4.106484      6.306807      2.700302
  C     -10.520294     -2.240573      2.634892
  C      -9.001389     -2.432967      2.742258
  C      -8.261160     -1.125127      2.872217
  C      -7.782882     -0.443999      1.742970
  C      -7.102524      0.768698      1.868413
  C      -6.861367      1.310786      3.129126
  C      -7.337162      0.646527      4.266123
  C      -7.114758      1.167834      5.640012
  O      -7.956227      1.021652      6.535916
  N      -5.896306      1.781388      5.888628
  C      -5.719599      2.446842      7.052501
  C      -8.051118     -0.550841      4.127648
  H      -5.036879     -4.844789      9.360583
  H      -4.555234     -3.135673      9.421189
  H      -5.709374     -3.775598     10.617207
  H      -7.404323     -4.150083      8.802534
  H      -6.920638     -2.449566      8.866409
  H      -6.832482     -5.552588      6.886505
  H      -6.160619     -5.653077      4.496848
  H      -5.146738     -3.638966      3.401755
  H      -2.450805     -1.480511      6.027728
  H      -5.427131     -1.491403      7.114295
  H      -2.761064      7.590402     -1.182909
  H      -3.940331      6.473456     -0.451020
  H      -4.313083      8.206296     -0.560828
  H      -2.048580      6.984087      1.141771
  H      -2.423117      8.710728      1.036337
  H      -4.439541      9.638933      2.123822
  H      -6.180639      9.363102      3.875372
  H      -6.630002      7.104024      4.845498
  H      -2.839101      5.533069      4.866127
  H      -3.533512      5.440896      2.358365
  H     -10.776719     -1.634593      1.753449
  H     -10.910195     -1.720556      3.522026
  H     -11.037121     -3.207744      2.548462
  H      -8.634856     -2.972198      1.854421
  H      -8.771878     -3.064217      3.615909
  H      -7.937074     -0.879121      0.752022
  H      -6.740201      1.284302      0.977299
  H      -6.337646      2.258861      3.242549
  H      -6.544435      2.831127      7.659896
  H      -8.411894     -1.051108      5.029194
  N      -3.339608      1.651323      3.392559
  N      -3.039665      1.668665      2.301929
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392463059373
  N      -2.333902      0.652271      6.233648
  Mo     -3.796660      1.941000      5.318759
  N      -4.449101      2.671699      7.259307
  C      -3.975446      3.613971      8.242527
  C      -2.711122      3.116070      8.950106
  N      -1.639732      2.785857      8.035987
  C      -0.984757      1.507756      8.129941
  C      -1.015636      0.698933      6.818939
  C      -0.957536      3.860772      7.365117
  C      -0.991562      3.794810      5.815362
  N      -2.312506      3.513111      5.302003
  H      -0.305285      1.130504      6.096289
  H      -0.666103     -0.328533      7.026295
  H       0.078820      1.611081      8.437921
  H      -1.492330      0.920425      8.908052
  H      -0.638427      4.764505      5.421491
  H      -0.296687      3.026900      5.450213
  H      -1.430440      4.807270      7.668257
  H       0.109977      3.918841      7.668919
  H      -4.760553      3.822132      8.991552
  H      -3.753341      4.574547      7.740946
  H      -2.963065      2.209597      9.518056
  H      -2.409503      3.889543      9.688375
  C      -5.398504     -3.836281      9.564480
  C      -6.559188     -3.464989      8.631223
  C      -6.164381     -3.522615      7.177167
  C      -6.362032     -4.684846      6.419592
  C      -5.988081     -4.741340      5.072725
  C      -5.416351     -3.630979      4.460100
  C      -5.196710     -2.462595      5.205882
  C      -4.665889     -1.256500      4.503864
  O      -4.750274     -1.118268      3.292284
  N      -4.092713     -0.262899      5.329027
  C      -2.919740     -0.488808      5.919473
  C      -5.566105     -2.419088      6.556743
  C      -3.506421      7.481700     -0.382345
  C      -2.868192      7.705472      0.995846
  C      -3.868503      7.558447      2.114696
  C      -4.619977      8.654490      2.559456
  C      -5.600633      8.500458      3.543080
  C      -5.848090      7.245992      4.096467
  C      -5.086657      6.142446      3.687459
  C      -5.411387      4.793281      4.267579
  O      -6.582339      4.426391      4.361317
  N      -4.355752      3.992121      4.670666
  C      -3.119659      4.471632      4.915739
  C      -4.105970      6.307658      2.699590
  C     -10.519513     -2.240373      2.631787
  C      -9.000787     -2.432373      2.741919
  C      -8.261045     -1.124205      2.871967
  C      -7.783187     -0.442690      1.742765
  C      -7.103384      0.770324      1.868306
  C      -6.862236      1.312347      3.129087
  C      -7.337597      0.647620      4.266027
  C      -7.115329      1.168939      5.639851
  O      -7.956533      1.022582      6.535923
  N      -5.896684      1.782644      5.888378
  C      -5.720031      2.448310      7.052107
  C      -8.051060     -0.550015      4.127459
  H      -5.041183     -4.856101      9.359076
  H      -4.550602     -3.149736      9.423735
  H      -5.707754     -3.786599     10.618546
  H      -7.405316     -4.147880      8.804331
  H      -6.912812     -2.450046      8.870950
  H      -6.829706     -5.554240      6.888869
  H      -6.159112     -5.653923      4.498770
  H      -5.147126     -3.638973      3.403429
  H      -2.453429     -1.480476      6.029554
  H      -5.427499     -1.492037      7.116458
  H      -2.762047      7.590846     -1.184196
  H      -3.940895      6.473925     -0.451548
  H      -4.313679      8.206781     -0.561140
  H      -2.048196      6.984490      1.140148
  H      -2.422581      8.711099      1.034840
  H      -4.437729      9.640000      2.123463
  H      -6.178292      9.364882      3.875685
  H      -6.628440      7.105827      4.845676
  H      -2.838627      5.532936      4.864695
  H      -3.533404      5.441493      2.357593
  H     -10.774576     -1.635302      1.749304
  H     -10.910977     -1.719512      3.517748
  H     -11.036083     -3.207703      2.545404
  H      -8.632448     -2.972281      1.855220
  H      -8.772426     -3.062699      3.616546
  H      -7.937304     -0.877761      0.751763
  H      -6.741371      1.286180      0.977192
  H      -6.339034      2.260739      3.242408
  H      -6.544846      2.832181      7.659826
  H      -8.411475     -1.050649      5.028974
  N      -3.342089      1.650991      3.391840
  N      -3.042480      1.668543      2.301129
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392464492948
  N      -2.335752      0.653467      6.234740
  Mo     -3.798115      1.942471      5.319275
  N      -4.450155      2.674277      7.259618
  C      -3.976411      3.615924      8.243373
  C      -2.712250      3.117265      8.950712
  N      -1.641151      2.787040      8.036227
  C      -0.985796      1.509130      8.130505
  C      -1.017413      0.699492      6.819976
  C      -0.959155      3.862132      7.365366
  C      -0.992412      3.795381      5.815726
  N      -2.313210      3.513828      5.301821
  H      -0.306783      1.130029      6.096965
  H      -0.668672     -0.328125      7.027866
  H       0.077935      1.612927      8.437721
  H      -1.492718      0.922192      8.909331
  H      -0.638667      4.764661      5.421394
  H      -0.297621      3.027016      5.451346
  H      -1.432874      4.808430      7.667836
  H       0.108146      3.921007      7.669762
  H      -4.761510      3.823775      8.992476
  H      -3.754009      4.576687      7.742274
  H      -2.964702      2.210560      9.518061
  H      -2.410283      3.890136      9.689468
  C      -5.393545     -3.855954      9.565087
  C      -6.552220     -3.469989      8.635325
  C      -6.160262     -3.525238      7.180413
  C      -6.357971     -4.687012      6.422080
  C      -5.986317     -4.741791      5.074561
  C      -5.416793     -3.630222      4.462056
  C      -5.197167     -2.462273      5.208438
  C      -4.668468     -1.255104      4.506558
  O      -4.754630     -1.116421      3.295103
  N      -4.095401     -0.261289      5.331377
  C      -2.922326     -0.487527      5.921596
  C      -5.564379     -2.420419      6.560006
  C      -3.505457      7.478387     -0.384726
  C      -2.867072      7.703605      0.993134
  C      -3.867362      7.558018      2.112180
  C      -4.618377      8.654801      2.555864
  C      -5.599152      8.502144      3.539587
  C      -5.847129      7.248326      4.094165
  C      -5.086141      6.144057      3.686290
  C      -5.411459      4.795619      4.267730
  O      -6.582679      4.430076      4.363479
  N      -4.356047      3.993379      4.669354
  C      -3.119919      4.472503      4.915109
  C      -4.105357      6.307908      2.698263
  C     -10.519724     -2.237793      2.624990
  C      -9.001529     -2.429467      2.741997
  C      -8.262415     -1.120922      2.872199
  C      -7.784775     -0.439222      1.743013
  C      -7.105326      0.773932      1.868584
  C      -6.864271      1.316037      3.129358
  C      -7.339483      0.651169      4.266250
  C      -7.117190      1.172587      5.640022
  O      -7.958639      1.027192      6.535948
  N      -5.898086      1.785548      5.888733
  C      -5.721180      2.451118      7.052473
  C      -8.052687     -0.546632      4.127685
  H      -5.045689     -4.877965      9.354416
  H      -4.539655     -3.176508      9.426338
  H      -5.700873     -3.808556     10.619818
  H      -7.404243     -4.145880      8.807110
  H      -6.896244     -2.452906      8.879738
  H      -6.823883     -5.557349      6.891350
  H      -6.157427     -5.653970      4.500002
  H      -5.149230     -3.636897      3.404953
  H      -2.456758     -1.479517      6.031893
  H      -5.425872     -1.493898      7.120612
  H      -2.761203      7.586709     -1.186793
  H      -3.939912      6.470534     -0.452819
  H      -4.312745      8.203263     -0.564164
  H      -2.047122      6.982721      1.138147
  H      -2.421380      8.709171      1.030993
  H      -4.435710      9.639806      2.118924
  H      -6.176434      9.367140      3.871326
  H      -6.627578      7.109134      4.843447
  H      -2.838676      5.533751      4.864105
  H      -3.533212      5.441134      2.357146
  H     -10.771031     -1.634651      1.740117
  H     -10.914896     -1.714975      3.508137
  H     -11.035955     -3.205285      2.538485
  H      -8.629281     -2.971263      1.858078
  H      -8.776600     -3.057756      3.618964
  H      -7.938686     -0.874350      0.752006
  H      -6.743400      1.289839      0.977466
  H      -6.341292      2.264549      3.242543
  H      -6.545910      2.834446      7.660706
  H      -8.412989     -1.047437      5.029172
  N      -3.345195      1.651450      3.392240
  N      -3.045776      1.668731      2.301459
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392465616431
  N      -2.336764      0.654555      6.235743
  Mo     -3.799038      1.943698      5.319970
  N      -4.450828      2.676106      7.260282
  C      -3.976987      3.617251      8.244467
  C      -2.712844      3.118098      8.951456
  N      -1.641927      2.788200      8.036622
  C      -0.986046      1.510558      8.130894
  C      -1.018222      0.700428      6.820633
  C      -0.960308      3.863549      7.365774
  C      -0.993012      3.796202      5.816225
  N      -2.313681      3.514607      5.301977
  H      -0.307709      1.130523      6.097247
  H      -0.669679     -0.327181      7.028778
  H       0.077832      1.614854      8.437382
  H      -1.492227      0.923705      8.910265
  H      -0.638957      4.765243      5.421588
  H      -0.298214      3.027571      5.452419
  H      -1.434745      4.809623      7.667814
  H       0.106849      3.923233      7.670544
  H      -4.762033      3.824845      8.993692
  H      -3.754495      4.578234      7.743814
  H      -2.965423      2.211061      9.518215
  H      -2.410748      3.890467      9.690686
  C      -5.389870     -3.873374      9.566034
  C      -6.546192     -3.473960      8.638991
  C      -6.156354     -3.527239      7.183417
  C      -6.354214     -4.688618      6.424440
  C      -5.984577     -4.742002      5.076368
  C      -5.416879     -3.629432      4.463900
  C      -5.197106     -2.461893      5.210831
  C      -4.670199     -1.253880      4.508944
  O      -4.757871     -1.114834      3.297621
  N      -4.096966     -0.259992      5.333472
  C      -2.923761     -0.486385      5.923265
  C      -5.562379     -2.421424      6.563023
  C      -3.505100      7.474249     -0.386959
  C      -2.866792      7.701114      0.990658
  C      -3.867117      7.556927      2.109842
  C      -4.617830      8.654385      2.552378
  C      -5.598686      8.503027      3.536224
  C      -5.846967      7.249871      4.092153
  C      -5.086270      6.144970      3.685460
  C      -5.411884      4.797287      4.268436
  O      -6.583237      4.432676      4.366035
  N      -4.356466      3.994394      4.668914
  C      -3.120171      4.473266      4.914869
  C      -4.105479      6.307518      2.697218
  C     -10.520472     -2.234023      2.617416
  C      -9.002889     -2.426056      2.741306
  C      -8.263853     -1.117515      2.872121
  C      -7.786031     -0.435610      1.743123
  C      -7.106482      0.777407      1.869040
  C      -6.865588      1.319264      3.129953
  C      -7.341020      0.654266      4.266637
  C      -7.118702      1.175574      5.640488
  O      -7.960439      1.030800      6.536205
  N      -5.899233      1.787683      5.889452
  C      -5.721950      2.453072      7.053241
  C      -8.054286     -0.543494      4.127764
  H      -5.050814     -4.897417      9.350969
  H      -4.530436     -3.200639      9.429070
  H      -5.695751     -3.827655     10.621248
  H      -7.403710     -4.143251      8.809383
  H      -6.881247     -2.454908      8.887470
  H      -6.818745     -5.559709      6.893682
  H      -6.155849     -5.653832      4.501315
  H      -5.150883     -3.635010      3.406391
  H      -2.458711     -1.478624      6.033495
  H      -5.423847     -1.495338      7.124333
  H      -2.760853      7.581715     -1.189141
  H      -3.939450      6.466276     -0.453893
  H      -4.312447      8.198845     -0.567222
  H      -2.046845      6.980411      1.136565
  H      -2.421186      8.706688      1.027325
  H      -4.434885      9.638870      2.114392
  H      -6.175767      9.368531      3.866976
  H      -6.627440      7.111615      4.841579
  H      -2.838816      5.534487      4.863854
  H      -3.533722      5.440178      2.356902
  H     -10.767710     -1.632365      1.730389
  H     -10.919186     -1.709444      3.497916
  H     -11.036773     -3.201427      2.530392
  H      -8.627067     -2.969634      1.859988
  H      -8.781845     -3.052730      3.620376
  H      -7.939771     -0.870536      0.752002
  H      -6.744351      1.293452      0.978086
  H      -6.342431      2.267638      3.243329
  H      -6.546601      2.835967      7.661962
  H      -8.414726     -1.044499      5.029082
  N      -3.347102      1.652000      3.392973
  N      -3.047881      1.668940      2.302080
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392468281624
  N      -2.336196      0.656121      6.236172
  Mo     -3.799404      1.944858      5.320785
  N      -4.450966      2.676869      7.261428
  C      -3.977189      3.617178      8.246441
  C      -2.712776      3.117688      8.952609
  N      -1.641891      2.789480      8.037090
  C      -0.984519      1.512557      8.130473
  C      -1.017209      0.702444      6.820134
  C      -0.961699      3.865906      7.366536
  C      -0.993747      3.798309      5.817086
  N      -2.314083      3.515950      5.302391
  H      -0.307455      1.132907      6.096272
  H      -0.668093     -0.324985      7.027989
  H       0.079571      1.617952      8.435787
  H      -1.489152      0.925073      8.910363
  H      -0.640018      4.767461      5.422434
  H      -0.298418      3.029982      5.453704
  H      -1.437765      4.811209      7.668398
  H       0.105262      3.927456      7.671680
  H      -4.762170      3.824038      8.995931
  H      -3.754986      4.578686      7.746638
  H      -2.964916      2.209676      9.517993
  H      -2.410962      3.889086      9.692964
  C      -5.386918     -3.896972      9.568936
  C      -6.538345     -3.475986      8.645251
  C      -6.151122     -3.527856      7.188912
  C      -6.350258     -4.688987      6.429765
  C      -5.983440     -4.741645      5.080994
  C      -5.417332     -3.628550      4.467848
  C      -5.196318     -2.461324      5.214830
  C      -4.671052     -1.252960      4.512189
  O      -4.761126     -1.113724      3.301062
  N      -4.097099     -0.258904      5.335938
  C      -2.923239     -0.484961      5.924518
  C      -5.558760     -2.421641      6.567873
  C      -3.505730      7.467651     -0.389430
  C      -2.867923      7.697285      0.987938
  C      -3.868368      7.554723      2.107188
  C      -4.619188      8.652831      2.547946
  C      -5.600190      8.502951      3.531867
  C      -5.848400      7.250680      4.089787
  C      -5.087576      6.145200      3.684922
  C      -5.412990      4.798535      4.270246
  O      -6.584308      4.434701      4.370742
  N      -4.357107      3.995253      4.669004
  C      -3.120910      4.474272      4.915213
  C      -4.106755      6.306254      2.696471
  C     -10.522180     -2.226548      2.603917
  C      -9.005749     -2.420346      2.738585
  C      -8.265847     -1.112433      2.870630
  C      -7.787121     -0.430364      1.742088
  C      -7.106524      0.781896      1.868858
  C      -6.865600      1.322900      3.130135
  C      -7.341977      0.657871      4.266318
  C      -7.119672      1.178494      5.640526
  O      -7.962175      1.034637      6.535641
  N      -5.899792      1.789184      5.890255
  C      -5.722146      2.454008      7.054291
  C      -8.056271     -0.539227      4.126624
  H      -5.062769     -4.924608      9.348179
  H      -4.518098     -3.235947      9.434388
  H      -5.690991     -3.852472     10.624703
  H      -7.405304     -4.133572      8.813553
  H      -6.858096     -2.453408      8.899077
  H      -6.813687     -5.560408      6.899472
  H      -6.155700     -5.653219      4.505855
  H      -5.153573     -3.633565      3.409788
  H      -2.458344     -1.477360      6.034025
  H      -5.419301     -1.495912      7.129530
  H      -2.761393      7.574202     -1.191627
  H      -3.939421      6.459295     -0.454719
  H      -4.313475      8.191443     -0.571060
  H      -2.047689      6.977230      1.135357
  H      -2.423007      8.703081      1.022875
  H      -4.436232      9.636614      2.108423
  H      -6.177417      9.368943      3.861046
  H      -6.628889      7.113436      4.839364
  H      -2.839927      5.535619      4.864480
  H      -3.535150      5.438355      2.357370
  H     -10.762489     -1.626770      1.713732
  H     -10.926045     -1.699163      3.480371
  H     -11.039334     -3.193378      2.515787
  H      -8.624857     -2.966867      1.861267
  H      -8.791374     -3.044831      3.620801
  H      -7.940827     -0.864637      0.750687
  H      -6.743603      1.298106      0.978332
  H      -6.341437      2.270609      3.244059
  H      -6.546738      2.836164      7.663641
  H      -8.417551     -1.040360      5.027526
  N      -3.348529      1.652991      3.393853
  N      -3.049835      1.669633      2.302725
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392471434960
  N      -2.333009      0.657571      6.235202
  Mo     -3.798565      1.945263      5.321255
  N      -4.449963      2.675574      7.262731
  C      -3.976354      3.615054      8.248650
  C      -2.711213      3.115661      8.953502
  N      -1.640189      2.790360      8.037063
  C      -0.980562      1.514507      8.128646
  C      -1.013408      0.705220      6.817703
  C      -0.962325      3.868457      7.366901
  C      -0.994008      3.801054      5.817499
  N      -2.313919      3.517282      5.302507
  H      -0.305096      1.137225      6.093418
  H      -0.662650     -0.321820      7.024548
  H       0.083727      1.621448      8.432709
  H      -1.483191      0.925544      8.908711
  H      -0.641363      4.770724      5.423137
  H      -0.297689      3.033637      5.454168
  H      -1.440474      4.812635      7.668994
  H       0.104501      3.932501      7.672120
  H      -4.761116      3.820747      8.998689
  H      -3.755068      4.577311      7.749867
  H      -2.962079      2.206147      9.517025
  H      -2.410150      3.885888      9.695398
  C      -5.388297     -3.921107      9.575234
  C      -6.531707     -3.473396      8.654019
  C      -6.146370     -3.525713      7.197172
  C      -6.347751     -4.687159      6.438933
  C      -5.983595     -4.740747      5.089578
  C      -5.418033     -3.628211      4.474691
  C      -5.194779     -2.460805      5.220646
  C      -4.670421     -1.253087      4.516100
  O      -4.762866     -1.114563      3.305097
  N      -4.094719     -0.258684      5.338146
  C      -2.919816     -0.483905      5.924740
  C      -5.554437     -2.420315      6.574497
  C      -3.509997      7.460764     -0.391546
  C      -2.872052      7.693078      0.985295
  C      -3.872028      7.551833      2.105094
  C      -4.623068      8.650373      2.544458
  C      -5.603725      8.501675      3.528906
  C      -5.851266      7.250208      4.088901
  C      -5.090127      6.144373      3.685521
  C      -5.414678      4.798702      4.273490
  O      -6.585764      4.435358      4.377829
  N      -4.357769      3.995329      4.669820
  C      -3.121738      4.474969      4.915881
  C      -4.109817      6.304225      2.696382
  C     -10.523710     -2.216068      2.584571
  C      -9.008875     -2.413193      2.732105
  C      -8.266954     -1.106691      2.866594
  C      -7.786464     -0.424089      1.739071
  C      -7.104004      0.786880      1.867704
  C      -6.863184      1.326002      3.129831
  C      -7.341240      0.660518      4.264963
  C      -7.119255      1.179584      5.639892
  O      -7.962699      1.035827      6.534138
  N      -5.898967      1.788597      5.891011
  C      -5.721110      2.452424      7.055580
  C      -8.057247     -0.535386      4.123401
  H      -5.083729     -4.953581      9.349243
  H      -4.507098     -3.276071      9.443665
  H      -5.691259     -3.876248     10.631302
  H      -7.411021     -4.115088      8.819799
  H      -6.831524     -2.446118      8.912854
  H      -6.811044     -5.558022      6.909829
  H      -6.157596     -5.652474      4.515202
  H      -5.156523     -3.634018      3.416085
  H      -2.454775     -1.476368      6.033097
  H      -5.413263     -1.494500      7.135580
  H      -2.765965      7.566657     -1.194103
  H      -3.942889      6.451957     -0.455142
  H      -4.318359      8.183652     -0.574023
  H      -2.051348      6.973777      1.133743
  H      -2.428048      8.699155      1.018400
  H      -4.440556      9.633517      2.103325
  H      -6.181190      9.368001      3.856789
  H      -6.631371      7.113713      4.839005
  H      -2.841653      5.536602      4.865747
  H      -3.538235      5.435948      2.358223
  H     -10.755203     -1.617654      1.691141
  H     -10.933431     -1.685759      3.456538
  H     -11.042556     -3.181791      2.494273
  H      -8.622386     -2.962992      1.859272
  H      -8.803099     -3.035761      3.617637
  H      -7.940174     -0.856929      0.747045
  H      -6.739632      1.303651      0.978099
  H      -6.337451      2.272648      3.245066
  H      -6.545753      2.833607      7.665582
  H      -8.419933     -1.037010      5.023442
  N      -3.348655      1.653812      3.394319
  N      -3.050959      1.670144      2.302809
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392477481433
  N      -2.324314      0.659073      6.229968
  Mo     -3.795658      1.944171      5.320638
  N      -4.446967      2.669285      7.264088
  C      -3.973761      3.607153      8.251781
  C      -2.706873      3.108495      8.953891
  N      -1.635487      2.789425      8.035610
  C      -0.971473      1.515592      8.122891
  C      -1.003743      0.709482      6.809850
  C      -0.962318      3.871227      7.366802
  C      -0.994048      3.805877      5.817341
  N      -2.313161      3.518986      5.302055
  H      -0.298350      1.145825      6.085464
  H      -0.649148     -0.316853      7.013515
  H       0.092959      1.625247      8.425495
  H      -1.470890      0.922922      8.902198
  H      -0.644499      4.777284      5.424473
  H      -0.295341      3.041264      5.452832
  H      -1.444235      4.813003      7.670379
  H       0.104357      3.939536      7.671757
  H      -4.758012      3.810107      9.003105
  H      -3.754682      4.570937      7.754971
  H      -2.954765      2.196075      9.514013
  H      -2.407447      3.876646      9.698609
  C      -5.395742     -3.947564      9.588801
  C      -6.525060     -3.460547      8.670017
  C      -6.142195     -3.517195      7.212659
  C      -6.349367     -4.679957      6.457770
  C      -5.989032     -4.738052      5.107706
  C      -5.421795     -3.628685      4.488390
  C      -5.192771     -2.460226      5.230817
  C      -4.667336     -1.255631      4.521736
  O      -4.762697     -1.119655      3.310714
  N      -4.087930     -0.260274      5.340014
  C      -2.910570     -0.483399      5.922249
  C      -5.548367     -2.415430      6.585716
  C      -3.519738      7.453522     -0.392062
  C      -2.881286      7.688429      0.984062
  C      -3.880295      7.547810      2.104745
  C      -4.632491      8.646151      2.542681
  C      -5.612377      8.497944      3.527966
  C      -5.857929      7.247182      4.090351
  C      -5.095525      6.141624      3.688489
  C      -5.417767      4.796810      4.279513
  O      -6.588212      4.433218      4.389172
  N      -4.358724      3.993982      4.671928
  C      -3.123518      4.475459      4.917656
  C      -4.116114      6.300973      2.698406
  C     -10.524248     -2.200400      2.552967
  C      -9.011948     -2.403193      2.718151
  C      -8.266302     -1.099278      2.856728
  C      -7.782115     -0.416017      1.731107
  C      -7.096205      0.792569      1.863092
  C      -6.855869      1.328494      3.126711
  C      -7.337488      0.662455      4.259908
  C      -7.116473      1.178401      5.636252
  O      -7.961735      1.034563      6.528778
  N      -5.895631      1.784670      5.890330
  C      -5.717957      2.446020      7.056337
  C      -8.056791     -0.531109      4.114912
  H      -5.122153     -4.987482      9.357432
  H      -4.495535     -3.328622      9.460646
  H      -5.697449     -3.899378     10.645063
  H      -7.423358     -4.076193      8.833120
  H      -6.793555     -2.426041      8.934001
  H      -6.814414     -5.548166      6.931847
  H      -6.167464     -5.650621      4.536042
  H      -5.163465     -3.638189      3.429049
  H      -2.444414     -1.475577      6.028554
  H      -5.402606     -1.488768      7.144197
  H      -2.776312      7.559320     -1.195179
  H      -3.951391      6.444092     -0.454120
  H      -4.329093      8.175191     -0.574923
  H      -2.059790      6.970179      1.133125
  H      -2.438688      8.694925      1.015411
  H      -4.451454      9.628727      2.099683
  H      -6.190760      9.364146      3.854549
  H      -6.637300      7.110827      4.841230
  H      -2.845674      5.537786      4.869136
  H      -3.543706      5.432834      2.361317
  H     -10.743068     -1.602995      1.655690
  H     -10.941708     -1.666525      3.419068
  H     -11.045923     -3.164219      2.458827
  H      -8.618191     -2.957405      1.851354
  H      -8.818436     -3.023617      3.607859
  H      -7.935587     -0.846467      0.738009
  H      -6.728816      1.310063      0.975159
  H      -6.327329      2.273225      3.244298
  H      -6.542825      2.825606      7.667014
  H      -8.422461     -1.033348      5.013387
  N      -3.347307      1.654286      3.393432
  N      -3.051685      1.670024      2.301260
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392487907331
  N      -2.309596      0.660150      6.218983
  Mo     -3.790668      1.941144      5.318590
  N      -4.442028      2.657000      7.265408
  C      -3.969281      3.592500      8.255674
  C      -2.699366      3.095257      8.953262
  N      -1.627651      2.785534      8.032085
  C      -0.957344      1.514572      8.112431
  C      -0.987849      0.714799      6.795317
  C      -0.961119      3.872932      7.365883
  C      -0.993852      3.812222      5.816184
  N      -2.311947      3.520779      5.300888
  H      -0.286923      1.159028      6.071583
  H      -0.626850     -0.310484      6.992928
  H       0.107000      1.627882      8.414072
  H      -1.452938      0.915624      8.889368
  H      -0.649565      4.786759      5.426386
  H      -0.291494      3.052500      5.448644
  H      -1.447749      4.811209      7.672772
  H       0.105520      3.946338      7.669933
  H      -4.752420      3.790819      9.009404
  H      -3.753985      4.558682      7.761898
  H      -2.942295      2.178699      9.508780
  H      -2.402285      3.860657      9.701782
  C      -5.409031     -3.971416      9.611300
  C      -6.518582     -3.436578      8.694992
  C      -6.139682     -3.501687      7.236893
  C      -6.356943     -4.666654      6.487963
  C      -6.002253     -4.733007      5.136898
  C      -5.430870     -3.629795      4.510170
  C      -5.191760     -2.459503      5.246371
  C      -4.662637     -1.261028      4.529904
  O      -4.760457     -1.130195      3.318560
  N      -4.076877     -0.264040      5.341777
  C      -2.895626     -0.483923      5.916729
  C      -5.541532     -2.406643      6.602654
  C      -3.536973      7.447493     -0.390923
  C      -2.896580      7.683441      0.984078
  C      -3.893662      7.542774      2.106431
  C      -4.647525      8.640365      2.543442
  C      -5.625805      8.491964      3.530306
  C      -5.868035      7.241735      4.095288
  C      -5.103791      6.137006      3.694458
  C      -5.422426      4.792790      4.288704
  O      -6.591910      4.428434      4.404907
  N      -4.360286      3.991004      4.675878
  C      -3.126241      4.475519      4.920532
  C      -4.126130      6.296553      2.702701
  C     -10.521769     -2.180202      2.507777
  C      -9.012834     -2.390589      2.693367
  C      -8.262179     -1.090337      2.839054
  C      -7.772070     -0.405379      1.716922
  C      -7.081851      0.800053      1.854826
  C      -6.843464      1.330845      3.121021
  C      -7.330597      0.663071      4.250775
  C      -7.111466      1.173709      5.629401
  O      -7.958977      1.028328      6.519561
  N      -5.889869      1.776320      5.888170
  C      -5.712766      2.433389      7.056782
  C      -8.053914     -0.527354      4.099698
  H      -5.175798     -5.020097      9.375270
  H      -4.485374     -3.387363      9.486283
  H      -5.709000     -3.916655     10.667742
  H      -7.440018     -4.017654      8.856545
  H      -6.746858     -2.393684      8.963437
  H      -6.825684     -5.529891      6.967513
  H      -6.188440     -5.647021      4.570017
  H      -5.176969     -3.646130      3.449835
  H      -2.427653     -1.475460      6.021096
  H      -5.387646     -1.478446      7.156368
  H      -2.794831      7.553602     -1.195198
  H      -3.967912      6.437691     -0.451993
  H      -4.347169      8.168480     -0.572795
  H      -2.074453      6.965767      1.132336
  H      -2.454912      8.690122      1.014191
  H      -4.469019      9.622509      2.098426
  H      -6.205473      9.357623      3.856089
  H      -6.646059      7.104980      4.847498
  H      -2.851924      5.538907      4.874575
  H      -3.552352      5.429014      2.366377
  H     -10.725347     -1.582044      1.607426
  H     -10.948161     -1.643806      3.367959
  H     -11.046967     -3.141431      2.406977
  H      -8.610841     -2.948779      1.832887
  H      -8.834079     -3.009937      3.586798
  H      -7.924400     -0.831966      0.721965
  H      -6.709728      1.319151      0.969806
  H      -6.311666      2.273139      3.242881
  H      -6.538098      2.810878      7.668075
  H      -8.423938     -1.031215      4.995458
  N      -3.344495      1.653425      3.390839
  N      -3.052053      1.667268      2.297733
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392659556445
  N      -2.298853      0.656877      6.210923
  Mo     -3.788393      1.935163      5.321289
  N      -4.438849      2.635197      7.273525
  C      -3.970779      3.567329      8.269314
  C      -2.694790      3.075359      8.959991
  N      -1.623693      2.775078      8.034962
  C      -0.948458      1.506248      8.107409
  C      -0.976674      0.714660      6.785475
  C      -0.962226      3.868059      7.372932
  C      -0.998234      3.815673      5.822747
  N      -2.316135      3.521226      5.308882
  H      -0.278937      1.166871      6.063592
  H      -0.610230     -0.310043      6.976265
  H       0.115524      1.621680      8.409673
  H      -1.441916      0.900635      8.880541
  H      -0.659447      4.794009      5.437649
  H      -0.293149      3.061351      5.449292
  H      -1.450673      4.803362      7.685976
  H       0.104951      3.942460      7.674730
  H      -4.752919      3.753139      9.027269
  H      -3.765341      4.538908      7.782031
  H      -2.929946      2.155317      9.513100
  H      -2.400003      3.839730      9.710481
  C      -5.380328     -3.911645      9.631488
  C      -6.505857     -3.401913      8.720671
  C      -6.141556     -3.479247      7.259255
  C      -6.378740     -4.644858      6.517555
  C      -6.035946     -4.721562      5.163711
  C      -5.455887     -3.628610      4.527161
  C      -5.196746     -2.457955      5.255981
  C      -4.657659     -1.268955      4.531536
  O      -4.759909     -1.141319      3.320229
  N      -4.066568     -0.270898      5.338322
  C      -2.882376     -0.488449      5.908187
  C      -5.535862     -2.394297      6.614530
  C      -3.544544      7.410666     -0.391561
  C      -2.906625      7.658856      0.982690
  C      -3.905460      7.524132      2.104577
  C      -4.662748      8.622845      2.532698
  C      -5.641517      8.479051      3.519849
  C      -5.881448      7.232226      4.093478
  C      -5.114255      6.126546      3.701056
  C      -5.430823      4.784645      4.301908
  O      -6.599383      4.415336      4.411942
  N      -4.366864      3.986427      4.690753
  C      -3.134369      4.474707      4.934086
  C      -4.135566      6.281638      2.709570
  C     -10.511853     -2.163089      2.474380
  C      -8.997518     -2.368263      2.617297
  C      -8.252831     -1.068297      2.793237
  C      -7.780077     -0.347084      1.686559
  C      -7.098498      0.859834      1.852177
  C      -6.852121      1.356366      3.130613
  C      -7.320922      0.651534      4.245691
  C      -7.094219      1.126307      5.635781
  O      -7.930562      0.945707      6.530089
  N      -5.882601      1.749364      5.895466
  C      -5.706907      2.388100      7.074815
  C      -8.034800     -0.540869      4.067677
  H      -5.137198     -4.960446      9.406120
  H      -4.464967     -3.318416      9.489816
  H      -5.669907     -3.846974     10.690317
  H      -7.418279     -3.992202      8.899232
  H      -6.744660     -2.358773      8.979314
  H      -6.853462     -5.500346      7.005069
  H      -6.237742     -5.635910      4.602701
  H      -5.210597     -3.653070      3.464931
  H      -2.410329     -1.478267      6.010403
  H      -5.365864     -1.465266      7.162124
  H      -2.801150      7.511487     -1.195423
  H      -3.973744      6.399678     -0.445234
  H      -4.355657      8.128759     -0.580815
  H      -2.083173      6.944035      1.137563
  H      -2.465943      8.667626      1.005820
  H      -4.486205      9.602316      2.080987
  H      -6.223508      9.345576      3.839159
  H      -6.660210      7.099118      4.845592
  H      -2.863689      5.539114      4.890979
  H      -3.558809      5.413295      2.380414
  H     -10.740633     -1.533963      1.601595
  H     -10.922031     -1.661987      3.363286
  H     -11.032241     -3.124254      2.350481
  H      -8.611615     -2.891642      1.728072
  H      -8.793945     -3.018347      3.483062
  H      -7.940229     -0.745695      0.681269
  H      -6.740527      1.407669      0.978700
  H      -6.328660      2.300318      3.274241
  H      -6.536509      2.727516      7.708174
  H      -8.391592     -1.073209      4.952278
  N      -3.342158      1.655688      3.391703
  N      -3.051025      1.673349      2.298604
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392722654533
  N      -2.278316      0.663008      6.174295
  Mo     -3.783351      1.942800      5.312837
  N      -4.438541      2.596856      7.278535
  C      -3.978175      3.509960      8.295365
  C      -2.693561      3.019119      8.971364
  N      -1.621053      2.748404      8.038928
  C      -0.934089      1.484721      8.085254
  C      -0.955834      0.721483      6.746900
  C      -0.970272      3.859539      7.396864
  C      -1.005548      3.835585      5.845531
  N      -2.320620      3.539053      5.325857
  H      -0.263931      1.196003      6.034022
  H      -0.579011     -0.303402      6.915458
  H       0.128702      1.603105      8.390696
  H      -1.422978      0.858405      8.844644
  H      -0.676014      4.824201      5.479056
  H      -0.293183      3.095278      5.458231
  H      -1.466852      4.784580      7.727119
  H       0.096372      3.937588      7.699638
  H      -4.759583      3.668099      9.060394
  H      -3.786907      4.494970      7.830030
  H      -2.915894      2.086057      9.507722
  H      -2.405246      3.772244      9.735626
  C      -5.361160     -3.811985      9.643663
  C      -6.496111     -3.317912      8.736184
  C      -6.147709     -3.419655      7.272197
  C      -6.406037     -4.591102      6.547040
  C      -6.075120     -4.689006      5.191353
  C      -5.485054     -3.612384      4.536235
  C      -5.205299     -2.436021      5.248286
  C      -4.654047     -1.261556      4.509715
  O      -4.752853     -1.144590      3.297001
  N      -4.048966     -0.264957      5.308031
  C      -2.859440     -0.482238      5.866419
  C      -5.533517     -2.351205      6.608449
  C      -3.572857      7.377545     -0.388568
  C      -2.925822      7.639392      0.979228
  C      -3.918490      7.518812      2.108678
  C      -4.669891      8.623465      2.531752
  C      -5.642163      8.491404      3.527063
  C      -5.882143      7.250469      4.113597
  C      -5.121112      6.139040      3.725598
  C      -5.439022      4.800845      4.334313
  O      -6.608133      4.437215      4.456496
  N      -4.373980      4.001842      4.717833
  C      -3.144406      4.493205      4.965145
  C      -4.148305      6.282656      2.726567
  C     -10.528961     -2.133645      2.435529
  C      -9.020302     -2.376770      2.579435
  C      -8.245130     -1.096371      2.766327
  C      -7.742355     -0.386175      1.665820
  C      -7.037930      0.806342      1.840080
  C      -6.799813      1.299103      3.121456
  C      -7.297275      0.604692      4.230877
  C      -7.083524      1.078498      5.623605
  O      -7.915885      0.872107      6.516026
  N      -5.879235      1.713715      5.891914
  C      -5.702217      2.320435      7.088475
  C      -8.031284     -0.574095      4.043652
  H      -5.121378     -4.864986      9.434949
  H      -4.446649     -3.222471      9.482015
  H      -5.639537     -3.727742     10.704149
  H      -7.406738     -3.904271      8.935790
  H      -6.732231     -2.270363      8.979285
  H      -6.887438     -5.434385      7.049032
  H      -6.292853     -5.607834      4.643794
  H      -5.246229     -3.655242      3.473167
  H      -2.382365     -1.470534      5.958979
  H      -5.346640     -1.417549      7.142321
  H      -2.833717      7.466492     -1.197770
  H      -4.005761      6.367482     -0.428149
  H      -4.382625      8.096141     -0.581622
  H      -2.103360      6.923894      1.136558
  H      -2.480590      8.648327      0.988759
  H      -4.493659      9.598351      2.070109
  H      -6.219299      9.362512      3.842635
  H      -6.656682      7.126620      4.871607
  H      -2.879551      5.559550      4.936813
  H      -3.576547      5.409694      2.400988
  H     -10.740461     -1.491511      1.567911
  H     -10.928837     -1.630377      3.327915
  H     -11.072039     -3.080905      2.302417
  H      -8.645494     -2.902630      1.686995
  H      -8.834495     -3.038055      3.440562
  H      -7.899108     -0.781295      0.658618
  H      -6.658252      1.346899      0.971224
  H      -6.262411      2.233851      3.271164
  H      -6.535249      2.583870      7.761898
  H      -8.411892     -1.097735      4.923526
  N      -3.334021      1.689267      3.379706
  N      -3.043828      1.718206      2.286855
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.392728159793
  N      -2.229126      0.660920      6.172402
  Mo     -3.754767      1.921291      5.319076
  N      -4.424111      2.552593      7.287608
  C      -3.972626      3.459340      8.314066
  C      -2.682712      2.981077      8.988511
  N      -1.605296      2.735396      8.055545
  C      -0.899707      1.482080      8.091959
  C      -0.908288      0.733631      6.746122
  C      -0.971625      3.861746      7.422544
  C      -1.007421      3.853040      5.870137
  N      -2.317269      3.540151      5.346212
  H      -0.222902      1.225921      6.039057
  H      -0.516290     -0.287365      6.904358
  H       0.160352      1.612692      8.402070
  H      -1.382427      0.840905      8.842857
  H      -0.694511      4.850778      5.513911
  H      -0.282430      3.129150      5.475249
  H      -1.481277      4.776415      7.761701
  H       0.094060      3.951770      7.725239
  H      -4.756430      3.602757      9.079624
  H      -3.791510      4.449802      7.856735
  H      -2.891153      2.041339      9.518800
  H      -2.406613      3.733728      9.757746
  C      -5.376578     -3.688606      9.654674
  C      -6.519153     -3.277950      8.716228
  C      -6.142396     -3.405802      7.261498
  C      -6.392948     -4.585408      6.547422
  C      -6.034324     -4.704085      5.200053
  C      -5.422693     -3.641168      4.542915
  C      -5.148718     -2.457355      5.244986
  C      -4.575641     -1.295575      4.504108
  O      -4.638500     -1.197134      3.287358
  N      -3.985307     -0.290266      5.302921
  C      -2.796285     -0.491919      5.866013
  C      -5.506259     -2.351014      6.596055
  C      -3.597880      7.329236     -0.385937
  C      -2.957772      7.607116      0.982036
  C      -3.952731      7.482077      2.109133
  C      -4.718810      8.579965      2.523224
  C      -5.692391      8.441947      3.516507
  C      -5.919566      7.201571      4.109446
  C      -5.144202      6.097162      3.730110
  C      -5.448575      4.756634      4.341152
  O      -6.613854      4.379864      4.460604
  N      -4.375671      3.974561      4.736297
  C      -3.154317      4.483990      4.987995
  C      -4.169593      6.246844      2.733660
  C     -10.591007     -2.033823      2.424774
  C      -9.085698     -2.312491      2.535015
  C      -8.279792     -1.053124      2.734519
  C      -7.750998     -0.349628      1.642033
  C      -7.019091      0.824590      1.828257
  C      -6.779434      1.304715      3.113910
  C      -7.300130      0.614972      4.215973
  C      -7.078898      1.070658      5.613109
  O      -7.910692      0.861032      6.505411
  N      -5.868258      1.693614      5.886357
  C      -5.686927      2.276982      7.093376
  C      -8.062126     -0.543738      4.016417
  H      -5.084969     -4.735286      9.483263
  H      -4.487865     -3.062115      9.487753
  H      -5.675245     -3.584012     10.707876
  H      -7.404151     -3.900658      8.920440
  H      -6.809236     -2.236006      8.923445
  H      -6.890709     -5.418331      7.050744
  H      -6.247757     -5.628682      4.660515
  H      -5.163109     -3.699808      3.485380
  H      -2.305153     -1.472938      5.961252
  H      -5.325457     -1.410356      7.119438
  H      -2.856980      7.420174     -1.193372
  H      -4.020181      6.314483     -0.419834
  H      -4.414416      8.037977     -0.586814
  H      -2.127737      6.901906      1.146070
  H      -2.522667      8.620978      0.986557
  H      -4.553140      9.554277      2.056438
  H      -6.280680      9.307864      3.825769
  H      -6.695251      7.073388      4.865608
  H      -2.905097      5.554154      4.963409
  H      -3.585584      5.379197      2.415660
  H     -10.804187     -1.368722      1.575051
  H     -10.963496     -1.541320      3.334850
  H     -11.156743     -2.966339      2.282099
  H      -8.738486     -2.826837      1.624948
  H      -8.899111     -2.996202      3.378653
  H      -7.910093     -0.735442      0.631580
  H      -6.619955      1.360410      0.965182
  H      -6.221626      2.225982      3.272792
  H      -6.518781      2.516336      7.776314
  H      -8.460008     -1.063867      4.890718
  N      -3.292064      1.680013      3.386311
  N      -2.998142      1.714225      2.294803
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.393005660279
  N      -2.209750      0.651938      6.139478
  Mo     -3.755802      1.909198      5.319437
  N      -4.402553      2.520083      7.300690
  C      -3.943060      3.418063      8.330912
  C      -2.643687      2.939014      8.985891
  N      -1.576109      2.709649      8.037273
  C      -0.861587      1.460646      8.051026
  C      -0.881952      0.726977      6.696545
  C      -0.958904      3.846396      7.406994
  C      -1.011859      3.851136      5.855149
  N      -2.325037      3.534441      5.342001
  H      -0.209030      1.231739      5.986594
  H      -0.481643     -0.293162      6.838314
  H       0.201278      1.595012      8.349669
  H      -1.330815      0.807747      8.800365
  H      -0.709632      4.854296      5.504977
  H      -0.286051      3.136204      5.445910
  H      -1.472268      4.753713      7.759958
  H       0.109404      3.943015      7.698363
  H      -4.718991      3.552855      9.106034
  H      -3.769635      4.412757      7.879901
  H      -2.840572      1.992551      9.508509
  H      -2.362909      3.685228      9.759749
  C      -5.400589     -3.644695      9.693595
  C      -6.538823     -3.199513      8.765419
  C      -6.183109     -3.349614      7.307908
  C      -6.476253     -4.526715      6.605915
  C      -6.138820     -4.665049      5.255050
  C      -5.505772     -3.624633      4.582357
  C      -5.187664     -2.445100      5.272776
  C      -4.591030     -1.306121      4.516650
  O      -4.669805     -1.212515      3.300508
  N      -3.979375     -0.302134      5.301602
  C      -2.780041     -0.502093      5.841660
  C      -5.525010     -2.318778      6.627118
  C      -3.640417      7.300109     -0.367363
  C      -3.003376      7.587747      0.999529
  C      -3.997677      7.462339      2.126496
  C      -4.771577      8.557315      2.533732
  C      -5.745321      8.418260      3.526665
  C      -5.964327      7.179928      4.126705
  C      -5.180795      6.078893      3.754605
  C      -5.473977      4.740351      4.375059
  O      -6.635852      4.356917      4.503705
  N      -4.392933      3.962377      4.757933
  C      -3.171294      4.476243      4.998911
  C      -4.206657      6.229326      2.757863
  C     -10.509057     -2.035767      2.341771
  C      -9.001898     -2.299243      2.463094
  C      -8.213094     -1.033751      2.689442
  C      -7.683746     -0.306810      1.612573
  C      -6.965768      0.871685      1.823767
  C      -6.741076      1.332477      3.119003
  C      -7.261208      0.618636      4.205877
  C      -7.042296      1.044940      5.612425
  O      -7.881355      0.830940      6.496998
  N      -5.837235      1.672883      5.895020
  C      -5.665217      2.254442      7.103204
  C      -8.010910     -0.543427      3.981182
  H      -5.147825     -4.701981      9.525779
  H      -4.492435     -3.050798      9.512097
  H      -5.683064     -3.523170     10.749396
  H      -7.442974     -3.788997      8.983542
  H      -6.788897     -2.146516      8.968631
  H      -6.991724     -5.341209      7.121379
  H      -6.386228     -5.586614      4.724966
  H      -5.262919     -3.697479      3.521649
  H      -2.286270     -1.482637      5.927372
  H      -5.310846     -1.379994      7.141155
  H      -2.899603      7.392330     -1.174652
  H      -4.056007      6.282501     -0.397041
  H      -4.461304      8.002743     -0.571634
  H      -2.169104      6.888631      1.167524
  H      -2.576375      8.602083      0.999563
  H      -4.612333      9.529934      2.061310
  H      -6.339911      9.281896      3.830168
  H      -6.739229      7.050774      4.883486
  H      -2.927830      5.547857      4.977571
  H      -3.616141      5.363935      2.445818
  H     -10.720707     -1.359636      1.500454
  H     -10.896233     -1.561810      3.255498
  H     -11.062920     -2.971988      2.178551
  H      -8.640097     -2.795733      1.548850
  H      -8.815773     -2.993212      3.298486
  H      -7.830121     -0.678096      0.594843
  H      -6.564354      1.425181      0.973068
  H      -6.191293      2.255182      3.296842
  H      -6.495313      2.502318      7.775512
  H      -8.406232     -1.084201      4.843889
  N      -3.315166      1.677645      3.380683
  N      -3.035630      1.713759      2.284789
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.393278944452
  N      -2.160715      0.654894      6.072961
  Mo     -3.732171      1.909514      5.299756
  N      -4.380096      2.452096      7.300360
  C      -3.929008      3.325418      8.355330
  C      -2.617280      2.849194      8.987868
  N      -1.550417      2.664611      8.028390
  C      -0.816144      1.426742      8.001534
  C      -0.831145      0.733275      6.624968
  C      -0.954586      3.828172      7.428298
  C      -1.010270      3.873349      5.877817
  N      -2.319067      3.550803      5.358156
  H      -0.169487      1.269175      5.927747
  H      -0.415280     -0.284598      6.734334
  H       0.245649      1.568445      8.300646
  H      -1.272505      0.744107      8.732114
  H      -0.724654      4.890488      5.554990
  H      -0.273662      3.181784      5.448446
  H      -1.482965      4.716485      7.806372
  H       0.112613      3.935970      7.720069
  H      -4.701745      3.423479      9.139155
  H      -3.775743      4.336146      7.933471
  H      -2.794326      1.884525      9.483470
  H      -2.345156      3.576832      9.782283
  C      -5.457844     -3.466387      9.710896
  C      -6.586477     -3.019648      8.771416
  C      -6.237193     -3.221417      7.318933
  C      -6.571843     -4.404906      6.646975
  C      -6.239092     -4.589793      5.300536
  C      -5.569777     -3.590030      4.601656
  C      -5.210951     -2.404758      5.262392
  C      -4.574111     -1.304561      4.483175
  O      -4.643635     -1.233622      3.264999
  N      -3.937377     -0.302821      5.252351
  C      -2.727173     -0.500072      5.767666
  C      -5.542931     -2.232855      6.612749
  C      -3.646459      7.273810     -0.338403
  C      -3.017325      7.576555      1.028634
  C      -4.014963      7.454996      2.152669
  C      -4.796980      8.548652      2.547827
  C      -5.774039      8.411949      3.537854
  C      -5.988034      7.177548      4.147639
  C      -5.196056      6.078476      3.788180
  C      -5.481651      4.742796      4.417854
  O      -6.640749      4.354673      4.554512
  N      -4.393325      3.968244      4.789564
  C      -3.177374      4.489862      5.036647
  C      -4.219255      6.226310      2.793639
  C     -10.452814     -2.130370      2.329255
  C      -8.935701     -2.353525      2.396345
  C      -8.177897     -1.074053      2.647852
  C      -7.697299     -0.295600      1.584093
  C      -7.012710      0.898272      1.818622
  C      -6.772688      1.322409      3.123364
  C      -7.242007      0.556318      4.197828
  C      -7.004923      0.943503      5.613116
  O      -7.808367      0.658509      6.510599
  N      -5.814613      1.600761      5.890136
  C      -5.638756      2.160922      7.108521
  C      -7.959449     -0.621460      3.950601
  H      -5.232760     -4.534365      9.574788
  H      -4.535251     -2.901799      9.509328
  H      -5.734216     -3.305595     10.762994
  H      -7.505243     -3.578270      9.008321
  H      -6.807678     -1.954690      8.943243
  H      -7.115497     -5.187418      7.182559
  H      -6.517978     -5.515843      4.794526
  H      -5.328089     -3.700458      3.544076
  H      -2.226510     -1.478474      5.836078
  H      -5.294511     -1.289820      7.102959
  H      -2.902722      7.363633     -1.143187
  H      -4.055719      6.253494     -0.361238
  H      -4.470514      7.969864     -0.551926
  H      -2.179719      6.883847      1.206062
  H      -2.597514      8.592292      1.021710
  H      -4.641768      9.518138      2.067785
  H      -6.375110      9.274540      3.831285
  H      -6.764893      7.049982      4.902622
  H      -2.946079      5.564436      5.036763
  H      -3.622968      5.361704      2.490732
  H     -10.708262     -1.428923      1.521545
  H     -10.825561     -1.703202      3.271563
  H     -10.984843     -3.075373      2.145612
  H      -8.588210     -2.803977      1.453292
  H      -8.704770     -3.072540      3.198617
  H      -7.856393     -0.637499      0.558101
  H      -6.649652      1.492972      0.978645
  H      -6.250779      2.257149      3.318271
  H      -6.464779      2.362850      7.798903
  H      -8.317184     -1.202725      4.803206
  N      -3.294139      1.718037      3.356371
  N      -3.020064      1.770485      2.259200
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.393580201031
  N      -2.108552      0.646120      6.024146
  Mo     -3.709829      1.889262      5.298259
  N      -4.346975      2.379882      7.315148
  C      -3.896623      3.234330      8.386259
  C      -2.570062      2.764432      8.992307
  N      -1.510578      2.619528      8.017680
  C      -0.756003      1.395011      7.955328
  C      -0.774723      0.731829      6.563613
  C      -0.941164      3.805928      7.437165
  C      -1.012101      3.883425      5.888621
  N      -2.319716      3.549772      5.373650
  H      -0.127194      1.291214      5.871549
  H      -0.344274     -0.282523      6.646692
  H       0.306200      1.547546      8.247523
  H      -1.194098      0.688568      8.674506
  H      -0.747475      4.912400      5.585897
  H      -0.266982      3.215200      5.437368
  H      -1.481480      4.676378      7.839078
  H       0.126821      3.926415      7.721072
  H      -4.661364      3.301415      9.181036
  H      -3.763514      4.257263      7.987314
  H      -2.725027      1.785865      9.467621
  H      -2.301338      3.478084      9.800456
  C      -5.516030     -3.266776      9.736481
  C      -6.646123     -2.865576      8.778399
  C      -6.290718     -3.119324      7.335809
  C      -6.659196     -4.307108      6.689935
  C      -6.319311     -4.537403      5.351937
  C      -5.610702     -3.578555      4.635051
  C      -5.219151     -2.389297      5.269971
  C      -4.543569     -1.326899      4.472775
  O      -4.593299     -1.283148      3.252328
  N      -3.889476     -0.324070      5.227512
  C      -2.669003     -0.512580      5.717986
  C      -5.555440     -2.173600      6.612703
  C      -3.725539      7.228644     -0.312197
  C      -3.089616      7.546605      1.048443
  C      -4.078301      7.423385      2.180362
  C      -4.867688      8.512280      2.574109
  C      -5.836461      8.372966      3.571959
  C      -6.034981      7.140612      4.191076
  C      -5.235228      6.046724      3.833263
  C      -5.503890      4.711432      4.471002
  O      -6.658169      4.315211      4.623820
  N      -4.404474      3.946810      4.831677
  C      -3.193641      4.481419      5.073598
  C      -4.266752      6.197149      2.830801
  C     -10.413112     -2.098245      2.265269
  C      -8.898802     -2.341321      2.329181
  C      -8.125327     -1.074633      2.597460
  C      -7.613953     -0.300773      1.544901
  C      -6.916144      0.882411      1.795401
  C      -6.693506      1.299238      3.105552
  C      -7.193940      0.537694      4.169302
  C      -6.976429      0.915898      5.590122
  O      -7.789373      0.621182      6.475998
  N      -5.783597      1.558971      5.888551
  C      -5.604329      2.080760      7.124295
  C      -7.922715     -0.629489      3.905378
  H      -5.283007     -4.337624      9.642707
  H      -4.597275     -2.703709      9.513965
  H      -5.795264     -3.066516     10.781063
  H      -7.561540     -3.421275      9.034022
  H      -6.875241     -1.796216      8.908391
  H      -7.234126     -5.057109      7.239206
  H      -6.624162     -5.466360      4.866618
  H      -5.363124     -3.723710      3.583081
  H      -2.157935     -1.486418      5.772275
  H      -5.277762     -1.228274      7.081999
  H      -2.988110      7.319189     -1.122713
  H      -4.125965      6.204618     -0.325092
  H      -4.557074      7.916017     -0.524990
  H      -2.244576      6.862544      1.224521
  H      -2.678530      8.567126      1.031655
  H      -4.724793      9.480157      2.086976
  H      -6.443268      9.231953      3.864183
  H      -6.805477      7.010861      4.952192
  H      -2.977076      5.558970      5.086737
  H      -3.665195      5.335945      2.528805
  H     -10.659600     -1.383359      1.466571
  H     -10.780585     -1.678434      3.212970
  H     -10.957060     -3.034046      2.069713
  H      -8.556765     -2.783511      1.380323
  H      -8.677431     -3.073541      3.122168
  H      -7.759694     -0.637623      0.515259
  H      -6.529676      1.474343      0.963949
  H      -6.162860      2.226609      3.311847
  H      -6.430280      2.259643      7.824355
  H      -8.302957     -1.208404      4.749867
  N      -3.289596      1.728948      3.348314
  N      -3.029331      1.793310      2.248603
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.393960712309
  N      -2.052537      0.635734      5.986705
  Mo     -3.679662      1.862834      5.298131
  N      -4.314170      2.311048      7.325794
  C      -3.866177      3.148551      8.411955
  C      -2.527993      2.684394      8.996091
  N      -1.473945      2.579701      8.010068
  C      -0.695460      1.372121      7.919765
  C      -0.716656      0.728391      6.518430
  C      -0.932802      3.789125      7.449916
  C      -1.012634      3.893040      5.903913
  N      -2.316311      3.544003      5.389497
  H      -0.077458      1.300739      5.828653
  H      -0.277502     -0.283552      6.585676
  H       0.366190      1.541577      8.203886
  H      -1.111774      0.646138      8.632719
  H      -0.769316      4.932291      5.618708
  H      -0.256233      3.248466      5.436671
  H      -1.490742      4.639544      7.870124
  H       0.133546      3.928273      7.731694
  H      -4.625146      3.186467      9.213903
  H      -3.750355      4.182407      8.035702
  H      -2.664026      1.692305      9.448602
  H      -2.264861      3.382431      9.819638
  C      -5.556811     -3.104832      9.745385
  C      -6.685982     -2.723166      8.778002
  C      -6.332927     -3.024143      7.344350
  C      -6.748574     -4.206377      6.717558
  C      -6.406678     -4.478089      5.387351
  C      -5.653121     -3.564107      4.658402
  C      -5.218380     -2.379218      5.273721
  C      -4.496719     -1.358045      4.465101
  O      -4.501903     -1.354170      3.242847
  N      -3.831206     -0.352332      5.209336
  C      -2.604078     -0.527768      5.678658
  C      -5.550348     -2.126109      6.610572
  C      -3.799400      7.195650     -0.283247
  C      -3.161566      7.527785      1.073589
  C      -4.143234      7.392538      2.210611
  C      -4.945743      8.471279      2.606162
  C      -5.908180      8.320666      3.608525
  C      -6.087232      7.086853      4.230453
  C      -5.274021      6.003377      3.871401
  C      -5.521669      4.666056      4.512608
  O      -6.669837      4.261817      4.688704
  N      -4.409624      3.914228      4.864148
  C      -3.205303      4.464645      5.103152
  C      -4.311830      6.165092      2.864256
  C     -10.388851     -2.059926      2.205517
  C      -8.880677     -2.329811      2.301635
  C      -8.088421     -1.073630      2.566352
  C      -7.529346     -0.332563      1.514648
  C      -6.808356      0.837402      1.763096
  C      -6.609158      1.272317      3.071275
  C      -7.160710      0.545497      4.133939
  C      -6.969471      0.939643      5.554115
  O      -7.825634      0.708573      6.418030
  N      -5.758229      1.533549      5.877783
  C      -5.574676      2.027192      7.125838
  C      -7.911703     -0.607845      3.870985
  H      -5.334345     -4.180384      9.684866
  H      -4.633571     -2.558010      9.500778
  H      -5.830002     -2.868440     10.784056
  H      -7.607006     -3.261269      9.050279
  H      -6.903158     -1.647583      8.874018
  H      -7.359921     -4.919956      7.275978
  H      -6.746355     -5.403077      4.917749
  H      -5.404179     -3.739061      3.611392
  H      -2.083143     -1.496774      5.722461
  H      -5.229028     -1.188970      7.067092
  H      -3.067526      7.295084     -1.097789
  H      -4.184042      6.165466     -0.291258
  H      -4.642479      7.869634     -0.493874
  H      -2.305360      6.857036      1.247431
  H      -2.765581      8.557141      1.051784
  H      -4.817953      9.440391      2.117144
  H      -6.525103      9.172040      3.901951
  H      -6.852474      6.947715      4.995238
  H      -3.005529      5.545316      5.126088
  H      -3.700977      5.311169      2.560580
  H     -10.607243     -1.353541      1.391114
  H     -10.765865     -1.618363      3.139536
  H     -10.946870     -2.988361      2.014331
  H      -8.528607     -2.791741      1.365960
  H      -8.688134     -3.054315      3.109281
  H      -7.654188     -0.685798      0.487714
  H      -6.384051      1.403582      0.932103
  H      -6.059545      2.189616      3.274228
  H      -6.404203      2.229921      7.818479
  H      -8.326474     -1.162669      4.715645
  N      -3.278761      1.728192      3.344266
  N      -3.032074      1.799992      2.242317
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.394333960216
  N      -1.986911      0.633650      5.941580
  Mo     -3.642823      1.840734      5.293508
  N      -4.276970      2.233746      7.332257
  C      -3.836011      3.048179      8.438761
  C      -2.485497      2.593601      9.000871
  N      -1.436400      2.538178      8.005827
  C      -0.630380      1.352073      7.882120
  C      -0.649776      0.737514      6.467335
  C      -0.926610      3.773440      7.473108
  C      -1.012617      3.909127      5.930286
  N      -2.310401      3.544653      5.411508
  H      -0.022417      1.332081      5.785291
  H      -0.195723     -0.269037      6.512516
  H       0.429263      1.540835      8.161002
  H      -1.022713      0.601162      8.582831
  H      -0.791758      4.959170      5.667075
  H      -0.243696      3.291050      5.447684
  H      -1.504360      4.599993      7.913627
  H       0.136697      3.932405      7.756010
  H      -4.589869      3.049187      9.246362
  H      -3.742375      4.094104      8.090956
  H      -2.599396      1.586352      9.425089
  H      -2.231040      3.272648      9.842944
  C      -5.613320     -2.903552      9.735885
  C      -6.739094     -2.539440      8.757555
  C      -6.390196     -2.891869      7.334839
  C      -6.861906     -4.062824      6.727610
  C      -6.521847     -4.379848      5.406663
  C      -5.714004     -3.522551      4.667660
  C      -5.222237     -2.350131      5.264394
  C      -4.435488     -1.386611      4.447643
  O      -4.401525     -1.421560      3.226512
  N      -3.761344     -0.376164      5.180556
  C      -2.526112     -0.535525      5.628580
  C      -5.553577     -2.052245      6.591828
  C      -3.838257      7.152475     -0.247661
  C      -3.212378      7.505075      1.109568
  C      -4.196187      7.358945      2.243283
  C      -5.019093      8.425620      2.629654
  C      -5.983360      8.263604      3.628503
  C      -6.143719      7.030206      4.256203
  C      -5.310167      5.959235      3.906499
  C      -5.536439      4.621301      4.553611
  O      -6.677524      4.201286      4.737690
  N      -4.411204      3.884973      4.898217
  C      -3.216443      4.453411      5.140306
  C      -4.346259      6.132340      2.902799
  C     -10.352489     -2.079930      2.186734
  C      -8.842243     -2.344965      2.260877
  C      -8.052143     -1.089394      2.534532
  C      -7.495838     -0.337754      1.488916
  C      -6.778905      0.832813      1.747076
  C      -6.581382      1.257564      3.058870
  C      -7.127250      0.517997      4.115685
  C      -6.934588      0.896303      5.539912
  O      -7.789880      0.654218      6.401496
  N      -5.720247      1.479323      5.870422
  C      -5.536149      1.950960      7.126686
  C      -7.874925     -0.635047      3.843047
  H      -5.405875     -3.983524      9.711954
  H      -4.683206     -2.378329      9.470036
  H      -5.880327     -2.627495     10.766317
  H      -7.667562     -3.054933      9.046907
  H      -6.940457     -1.458063      8.817293
  H      -7.516414     -4.730832      7.293343
  H      -6.905465     -5.295271      4.952459
  H      -5.464727     -3.731712      3.627032
  H      -1.992309     -1.497943      5.659544
  H      -5.184717     -1.125990      7.033907
  H      -3.104973      7.260130     -1.059851
  H      -4.203714      6.115326     -0.250456
  H      -4.692692      7.809455     -0.466017
  H      -2.344687      6.851485      1.291184
  H      -2.835832      8.541082      1.082704
  H      -4.905971      9.394239      2.136118
  H      -6.616141      9.105778      3.914584
  H      -6.909534      6.881590      5.018613
  H      -3.036129      5.537178      5.177456
  H      -3.719505      5.287418      2.606509
  H     -10.583570     -1.363847      1.384412
  H     -10.719687     -1.652181      3.131010
  H     -10.909421     -3.007864      1.990132
  H      -8.499215     -2.791533      1.314508
  H      -8.637540     -3.080164      3.055921
  H      -7.620735     -0.682148      0.459045
  H      -6.357562      1.408072      0.920862
  H      -6.035112      2.175375      3.268213
  H      -6.364918      2.139368      7.822751
  H      -8.286088     -1.199030      4.683345
  N      -3.251921      1.739883      3.337213
  N      -3.013862      1.823441      2.233790
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.394788963570
  N      -1.934376      0.629533      5.907387
  Mo     -3.612178      1.817888      5.291792
  N      -4.242940      2.175427      7.336824
  C      -3.806956      2.972839      8.457558
  C      -2.446562      2.526087      9.000463
  N      -1.404342      2.507966      7.997158
  C      -0.575671      1.340855      7.850264
  C      -0.596188      0.743759      6.427675
  C      -0.918672      3.761407      7.483981
  C      -1.009264      3.914949      5.943504
  N      -2.303737      3.538824      5.423755
  H       0.021715      1.352440      5.749264
  H      -0.131341     -0.258140      6.460360
  H       0.482288      1.548984      8.120967
  H      -0.944173      0.573342      8.545733
  H      -0.803504      4.970787      5.691685
  H      -0.232973      3.312494      5.452995
  H      -1.510833      4.570694      7.937223
  H       0.141789      3.935321      7.768575
  H      -4.555326      2.943782      9.269783
  H      -3.732967      4.027233      8.131856
  H      -2.545011      1.507663      9.401223
  H      -2.196105      3.188777      9.856899
  C      -5.668678     -2.716875      9.723674
  C      -6.799919     -2.398615      8.735485
  C      -6.447082     -2.792334      7.324286
  C      -6.953427     -3.955272      6.731057
  C      -6.609014     -4.306950      5.419546
  C      -5.760450     -3.493604      4.677365
  C      -5.232753     -2.330020      5.261231
  C      -4.385631     -1.420608      4.444945
  O      -4.289439     -1.510560      3.230159
  N      -3.707172     -0.403145      5.167517
  C      -2.463288     -0.544796      5.592595
  C      -5.571466     -1.996513      6.577864
  C      -3.874142      7.131409     -0.214472
  C      -3.258853      7.497995      1.143771
  C      -4.243595      7.336012      2.274359
  C      -5.085789      8.388750      2.657250
  C      -6.050730      8.211021      3.652779
  C      -6.192116      6.975375      4.280501
  C      -5.339492      5.918401      3.933963
  C      -5.545728      4.578163      4.582272
  O      -6.680234      4.141654      4.767793
  N      -4.409112      3.855335      4.920275
  C      -3.221882      4.438277      5.161878
  C      -4.374929      6.107377      2.933850
  C     -10.325422     -2.082025      2.172715
  C      -8.815769     -2.352937      2.231214
  C      -8.018873     -1.103324      2.511120
  C      -7.460663     -0.346435      1.470393
  C      -6.742098      0.821415      1.736021
  C      -6.545844      1.238903      3.050532
  C      -7.089346      0.490997      4.102664
  C      -6.897861      0.858099      5.530280
  O      -7.756801      0.612483      6.386551
  N      -5.678836      1.426819      5.868037
  C      -5.500625      1.896927      7.125142
  C      -7.839127     -0.658600      3.822699
  H      -5.448918     -3.794550      9.735767
  H      -4.744874     -2.190464      9.437872
  H      -5.936463     -2.408920     10.744736
  H      -7.722586     -2.914705      9.040827
  H      -7.013818     -1.318167      8.759659
  H      -7.639907     -4.588356      7.298872
  H      -7.019902     -5.215767      4.976162
  H      -5.503673     -3.730492      3.644443
  H      -1.918906     -1.501542      5.613860
  H      -5.172741     -1.077974      7.009645
  H      -3.140546      7.250730     -1.024692
  H      -4.220664      6.087850     -0.216044
  H      -4.739709      7.772244     -0.436733
  H      -2.380005      6.860891      1.329311
  H      -2.901618      8.539233      1.116157
  H      -4.987436      9.358824      2.163550
  H      -6.698545      9.042540      3.936243
  H      -6.957529      6.813654      5.040611
  H      -3.055652      5.524118      5.205665
  H      -3.732606      5.273110      2.640681
  H     -10.561594     -1.359119      1.378127
  H     -10.682406     -1.660436      3.123592
  H     -10.887387     -3.006435      1.974063
  H      -8.481644     -2.791355      1.277876
  H      -8.607259     -3.095985      3.017810
  H      -7.587542     -0.682897      0.438233
  H      -6.320260      1.401487      0.913502
  H      -5.997714      2.154235      3.264589
  H      -6.329464      2.076220      7.821041
  H      -8.252382     -1.226132      4.659385
  N      -3.235716      1.738459      3.334360
  N      -3.006394      1.826034      2.228631
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.395269915356
  N      -1.889158      0.618903      5.875107
  Mo     -3.587069      1.788908      5.290775
  N      -4.213279      2.124905      7.340066
  C      -3.776819      2.908776      8.470444
  C      -2.407967      2.466027      8.993920
  N      -1.374366      2.478381      7.981711
  C      -0.525822      1.328539      7.815815
  C      -0.549320      0.744148      6.387560
  C      -0.908976      3.745745      7.482943
  C      -1.004778      3.910293      5.944078
  N      -2.297677      3.524261      5.426544
  H       0.057814      1.365189      5.710815
  H      -0.073876     -0.252937      6.410480
  H       0.530632      1.555549      8.076683
  H      -0.870726      0.548205      8.508848
  H      -0.810831      4.969606      5.697978
  H      -0.224235      3.317874      5.448507
  H      -1.511930      4.541594      7.945610
  H       0.149163      3.931829      7.768345
  H      -4.518237      2.857124      9.287986
  H      -3.717914      3.969140      8.162000
  H      -2.495137      1.438407      9.373354
  H      -2.157137      3.112916      9.862484
  C      -5.714040     -2.561061      9.724957
  C      -6.846709     -2.265574      8.731422
  C      -6.500050     -2.697521      7.329499
  C      -7.050186     -3.845894      6.748275
  C      -6.711790     -4.228937      5.443488
  C      -5.824734     -3.462453      4.697141
  C      -5.253714     -2.313232      5.269383
  C      -4.344030     -1.466132      4.455887
  O      -4.197150     -1.608659      3.251169
  N      -3.663591     -0.438884      5.165416
  C      -2.409160     -0.560616      5.562866
  C      -5.587969     -1.948541      6.578219
  C      -3.925206      7.128992     -0.181105
  C      -3.314974      7.501873      1.177583
  C      -4.296131      7.319330      2.308079
  C      -5.154678      8.356715      2.696212
  C      -6.115887      8.159278      3.691683
  C      -6.236660      6.918691      4.313875
  C      -5.367704      5.876812      3.961579
  C      -5.553801      4.531734      4.605567
  O      -6.681857      4.080439      4.794380
  N      -4.406496      3.820805      4.934538
  C      -3.225447      4.416092      5.171897
  C      -4.407117      6.085704      2.961820
  C     -10.282153     -2.080903      2.129093
  C      -8.775159     -2.360763      2.204699
  C      -7.973258     -1.115176      2.487085
  C      -7.398956     -0.365612      1.449786
  C      -6.679031      0.800413      1.718852
  C      -6.497124      1.223207      3.034024
  C      -7.054595      0.481269      4.082983
  C      -6.876813      0.850545      5.512605
  O      -7.749985      0.616903      6.356866
  N      -5.648781      1.390505      5.865108
  C      -5.471901      1.856135      7.123987
  C      -7.806916     -0.665442      3.798935
  H      -5.499170     -3.638914      9.767264
  H      -4.788324     -2.047630      9.421557
  H      -5.976582     -2.222581     10.737625
  H      -7.771185     -2.769019      9.051606
  H      -7.056696     -1.183982      8.726021
  H      -7.766382     -4.442131      7.319182
  H      -7.156237     -5.126480      5.009645
  H      -5.567345     -3.725924      3.670810
  H      -1.854931     -1.511942      5.574686
  H      -5.151987     -1.042851      7.000908
  H      -3.194480      7.263225     -0.991574
  H      -4.253943      6.079751     -0.185355
  H      -4.801809      7.755512     -0.400850
  H      -2.425304      6.879372      1.360520
  H      -2.975734      8.547798      1.153152
  H      -5.072255      9.330342      2.206685
  H      -6.776590      8.979064      3.979479
  H      -6.998369      6.740625      5.074026
  H      -3.069920      5.503429      5.217830
  H      -3.751485      5.263281      2.664606
  H     -10.506481     -1.362317      1.327263
  H     -10.645829     -1.650617      3.073476
  H     -10.847607     -3.003353      1.931355
  H      -8.433208     -2.806783      1.257633
  H      -8.579539     -3.099868      2.998174
  H      -7.515760     -0.705194      0.417506
  H      -6.244655      1.374913      0.899001
  H      -5.945839      2.135741      3.249630
  H      -6.299651      2.031406      7.820488
  H      -8.233582     -1.226460      4.632937
  N      -3.228416      1.722219      3.332705
  N      -3.008681      1.807990      2.224137
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.395823170642
  N      -1.865719      0.605135      5.851200
  Mo     -3.575879      1.762763      5.290247
  N      -4.201131      2.106076      7.338103
  C      -3.759051      2.886215      8.469724
  C      -2.386461      2.438602      8.979113
  N      -1.360475      2.462370      7.959149
  C      -0.499838      1.322043      7.786574
  C      -0.524733      0.740281      6.356480
  C      -0.900655      3.734113      7.464751
  C      -0.997646      3.895283      5.925461
  N      -2.292312      3.505730      5.413723
  H       0.073101      1.369229      5.679774
  H      -0.040859     -0.252769      6.377336
  H       0.555736      1.563423      8.038230
  H      -0.827509      0.536999      8.482201
  H      -0.805610      4.953260      5.673270
  H      -0.218968      3.299034      5.432760
  H      -1.506024      4.527554      7.928270
  H       0.156513      3.922769      7.751874
  H      -4.494263      2.827616      9.292515
  H      -3.705279      3.948220      8.166779
  H      -2.474121      1.405913      9.344843
  H      -2.128546      3.073490      9.854598
  C      -5.737752     -2.467243      9.745586
  C      -6.875710     -2.203224      8.750224
  C      -6.534654     -2.658240      7.353671
  C      -7.111627     -3.796275      6.779472
  C      -6.780067     -4.195562      5.477347
  C      -5.873286     -3.456511      4.727566
  C      -5.278095     -2.314995      5.291819
  C      -4.319566     -1.519695      4.484696
  O      -4.118973     -1.717009      3.294757
  N      -3.646643     -0.478751      5.181682
  C      -2.379826     -0.578467      5.547058
  C      -5.605070     -1.936114      6.597449
  C      -3.969001      7.167950     -0.154334
  C      -3.358351      7.534370      1.205754
  C      -4.333460      7.327885      2.337473
  C      -5.201784      8.350762      2.741212
  C      -6.156306      8.130896      3.738579
  C      -6.259934      6.881629      4.346432
  C      -5.381073      5.853440      3.977473
  C      -5.553871      4.499881      4.607811
  O      -6.678438      4.038255      4.792350
  N      -4.400623      3.795005      4.929433
  C      -3.221515      4.396068      5.158931
  C      -4.427705      6.085097      2.976398
  C     -10.254069     -2.060792      2.069870
  C      -8.755003     -2.364173      2.191382
  C      -7.938961     -1.127144      2.469797
  C      -7.331667     -0.402867      1.433179
  C      -6.602052      0.757394      1.698997
  C      -6.440832      1.197829      3.011542
  C      -7.030547      0.481273      4.060201
  C      -6.874682      0.867546      5.489736
  O      -7.775798      0.677413      6.313725
  N      -5.637586      1.374555      5.861696
  C      -5.461964      1.845853      7.119060
  C      -7.794998     -0.657671      3.777725
  H      -5.513823     -3.542010      9.811676
  H      -4.816403     -1.953600      9.429232
  H      -5.999471     -2.108055     10.751308
  H      -7.794932     -2.708275      9.083210
  H      -7.097791     -1.124219      8.722499
  H      -7.841564     -4.372596      7.353507
  H      -7.243977     -5.086023      5.049222
  H      -5.614960     -3.737756      3.706304
  H      -1.817994     -1.525622      5.550589
  H      -5.144490     -1.039667      7.014000
  H      -3.242684      7.318999     -0.965868
  H      -4.285427      6.115026     -0.167783
  H      -4.853898      7.785793     -0.365300
  H      -2.460742      6.920641      1.379489
  H      -3.031128      8.583116      1.191273
  H      -5.132494      9.330800      2.262559
  H      -6.825008      8.939518      4.039171
  H      -7.015932      6.684872      5.107623
  H      -3.066919      5.483617      5.197671
  H      -3.763739      5.274109      2.666314
  H     -10.446177     -1.357268      1.246646
  H     -10.634397     -1.603202      2.994665
  H     -10.829345     -2.978500      1.878416
  H      -8.395735     -2.837396      1.264023
  H      -8.592816     -3.087760      3.006399
  H      -7.431741     -0.756598      0.403872
  H      -6.141864      1.312355      0.879783
  H      -5.879757      2.104167      3.223906
  H      -6.289340      2.015265      7.817358
  H      -8.248727     -1.197952      4.610551
  N      -3.230344      1.692480      3.333976
  N      -3.014533      1.766069      2.223024
91
Coordinates from ORCA-job /scratch/magstr/orcajob__5658572-MDBv/orca E -6203.396481764135
  N      -1.823995      0.594976      5.817950
  Mo     -3.552776      1.737037      5.290996
  N      -4.176828      2.059709      7.342709
  C      -3.732954      2.828401      8.482120
  C      -2.352473      2.382716      8.972357
  N      -1.334879      2.432438      7.944592
  C      -0.457412      1.306855      7.753925
  C      -0.481859      0.740051      6.316629
  C      -0.891202      3.716287      7.466149
  C      -0.992845      3.892237      5.929129
  N      -2.285270      3.493794      5.419031
  H       0.104902      1.383668      5.644856
  H       0.012922     -0.247841      6.325016
  H       0.595912      1.562738      8.000740
  H      -0.767112      0.509063      8.443344
  H      -0.813044      4.954191      5.685357
  H      -0.209952      3.307949      5.429581
  H      -1.505682      4.496594      7.939676
  H       0.163833      3.914320      7.754907
  H      -4.460213      2.751129      9.310307
  H      -3.690921      3.895130      8.194003
  H      -2.429939      1.342491      9.318637
  H      -2.092127      3.002429      9.857874
  C      -5.794072     -2.286077      9.730907
  C      -6.929994     -2.063793      8.724016
  C      -6.583777     -2.561462      7.343447
  C      -7.192445     -3.688729      6.781203
  C      -6.853566     -4.125366      5.492787
  C      -5.908095     -3.434919      4.744787
  C      -5.282759     -2.302743      5.296685
  C      -4.273707     -1.566070      4.497059
  O      -4.016292     -1.828360      3.329975
  N      -3.605285     -0.513740      5.180628
  C      -2.329171     -0.592884      5.516404
  C      -5.616037     -1.889116      6.589425
  C      -4.025902      7.174952     -0.124637
  C      -3.411697      7.540880      1.234002
  C      -4.377732      7.317386      2.370403
  C      -5.253150      8.328831      2.787025
  C      -6.199019      8.092614      3.789039
  C      -6.286484      6.838173      4.388662
  C      -5.399883      5.821202      4.006808
  C      -5.557314      4.461379      4.628313
  O      -6.677295      3.991106      4.818588
  N      -4.396160      3.766408      4.943503
  C      -3.221750      4.377878      5.170382
  C      -4.455761      6.069197      3.001117
  C     -10.224733     -2.070287      2.038397
  C      -8.728519     -2.383672      2.169561
  C      -7.906190     -1.151560      2.452004
  C      -7.284215     -0.434536      1.418984
  C      -6.549704      0.721779      1.688507
  C      -6.397946      1.164337      3.001582
  C      -7.002503      0.455834      4.046933
  C      -6.854836      0.842861      5.478253
  O      -7.767870      0.673183      6.292903
  N      -5.615838      1.338008      5.860161
  C      -5.437739      1.793648      7.123662
  C      -7.771387     -0.679190      3.760071
  H      -5.564918     -3.356591      9.836498
  H      -4.874090     -1.779638      9.399383
  H      -6.060326     -1.891851     10.722251
  H      -7.847686     -2.562618      9.070594
  H      -7.158698     -0.987536      8.658214
  H      -7.950895     -4.228326      7.354019
  H      -7.342428     -5.006901      5.073933
  H      -5.642756     -3.746789      3.734462
  H      -1.757098     -1.533879      5.507033
  H      -5.126310     -1.003956      6.996422
  H      -3.305813      7.338130     -0.939393
  H      -4.330974      6.118688     -0.141858
  H      -4.918706      7.784066     -0.327678
  H      -2.506541      6.935733      1.399444
  H      -3.095463      8.593881      1.223450
  H      -5.196610      9.312764      2.314655
  H      -6.873770      8.892406      4.099582
  H      -7.035387      6.628114      5.153252
  H      -3.075152      5.466231      5.211194
  H      -3.786622      5.266851      2.679997
  H     -10.407460     -1.367204      1.212602
  H     -10.607443     -1.608257      2.960043
  H     -10.804871     -2.984667      1.845514
  H      -8.366933     -2.860647      1.245084
  H      -8.576396     -3.107318      2.986548
  H      -7.376361     -0.790767      0.389767
  H      -6.078316      1.271863      0.872374
  H      -5.834877      2.068782      3.215966
  H      -6.265146      1.946753      7.827331
  H      -8.235032     -1.215242      4.590155
  N      -3.213683      1.677316      3.335661
  N      -2.999873      1.749142      2.224106
