89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.025255950455
  N      -3.305056     -3.612263      2.253863
  C      -2.886477     -4.555800      1.229242
  C      -2.604955     -5.975486      1.795654
  N      -3.628922     -6.355175      2.776676
  C      -4.875708     -6.797346      2.131206
  C      -6.089324     -6.511155      3.031493
  N      -5.969033     -5.169224      3.585895
  Mo     -4.097655     -4.549419      3.874003
  N      -3.151985     -5.488029      5.442202
  C      -2.398746     -6.611457      4.947057
  C      -3.139181     -7.314394      3.777023
  H      -2.213179     -7.377303      5.726110
  H      -1.385054     -6.306837      4.587612
  H      -4.009835     -7.821085      4.204147
  H      -2.481572     -8.071523      3.332317
  H      -6.997944     -6.627042      2.425199
  H      -6.140298     -7.268459      3.839569
  H      -4.994403     -6.195029      1.229656
  H      -4.839295     -7.858565      1.859320
  H      -1.997757     -4.217809      0.687656
  H      -3.699561     -4.623421      0.493700
  H      -1.639521     -5.963543      2.315861
  H      -2.544029     -6.702106      0.975484
  C      -0.343870     -3.593797      3.824009
  N      -1.715624     -3.140572      3.980322
  C      -2.398050     -2.609472      2.734634
  C      -1.449042     -1.940199      1.721283
  C      -2.177426     -1.293878      0.564679
  C      -3.305584     -0.504661      0.762756
  C      -3.918819      0.129332     -0.306128
  C      -3.408390     -0.009367     -1.586601
  C      -2.287484     -0.794614     -1.795008
  C      -1.679999     -1.433126     -0.726573
  C      -6.642606     -6.196126      6.672361
  N      -6.233078     -5.009270      5.942800
  C      -6.892562     -4.771485      4.618737
  C      -8.324570     -5.309799      4.466801
  C      -9.371824     -4.665775      5.351387
  C     -10.679609     -5.138649      5.251823
  C     -11.695102     -4.592738      6.014921
  C     -11.419797     -3.559868      6.897448
  C     -10.125280     -3.084475      7.007912
  C      -9.105913     -3.631807      6.239520
  C      -3.904956     -4.589882      8.497890
  N      -3.631715     -3.965804      7.217760
  C      -2.562072     -4.542832      6.388848
  C      -1.337158     -5.015356      7.178364
  C      -0.665953     -3.916757      7.974318
  C      -0.009224     -4.245240      9.158014
  C       0.670590     -3.288750      9.892061
  C       0.702818     -1.975405      9.453259
  C       0.048958     -1.632498      8.282069
  C      -0.627979     -2.593971      7.544309
  H      -0.195774     -4.298194      2.991457
  H      -0.035117     -4.089822      4.748755
  H       0.325493     -2.744326      3.674473
  H      -2.325291     -3.975480      3.981945
  H      -3.022451     -1.794535      3.123533
  H      -0.710472     -2.649818      1.339577
  H      -0.900344     -1.171168      2.280358
  H      -3.707727     -0.382456      1.768181
  H      -4.789227      0.740259     -0.124622
  H      -3.880846      0.498412     -2.411500
  H      -1.876576     -0.906432     -2.785305
  H      -0.798232     -2.035316     -0.888799
  H      -6.029345     -6.266128      7.573835
  H      -7.683932     -6.114661      6.986865
  H      -6.521193     -7.134006      6.108695
  H      -5.298058     -5.178757      5.548977
  H      -6.965780     -3.671519      4.539253
  H      -8.601596     -5.133241      3.421717
  H      -8.336050     -6.391691      4.628148
  H     -10.890395     -5.941356      4.561807
  H     -12.699455     -4.972435      5.918727
  H     -12.204805     -3.127033      7.495551
  H      -9.887616     -2.282071      7.689937
  H      -8.090075     -3.249104      6.349053
  H      -3.135950     -4.336486      9.231810
  H      -3.974210     -5.690078      8.446324
  H      -4.859095     -4.204185      8.864044
  H      -4.405375     -4.223821      6.630716
  H      -2.254018     -3.706345      5.794827
  H      -0.601233     -5.418894      6.466556
  H      -1.592267     -5.842928      7.854012
  H      -0.032213     -5.271073      9.495872
  H       1.176794     -3.573478     10.800381
  H       1.233351     -1.223398     10.014013
  H       0.061489     -0.615139      7.922150
  H      -1.133329     -2.298784      6.621575
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.048250426755
  N      -3.328320     -3.579470      2.182384
  C      -2.879406     -4.543463      1.180358
  C      -2.555459     -5.928374      1.791079
  N      -3.580382     -6.310950      2.786918
  C      -4.821809     -6.807410      2.143841
  C      -6.040341     -6.539273      3.032738
  N      -5.952951     -5.174586      3.553269
  Mo     -4.097397     -4.497923      3.830266
  N      -3.148299     -5.379027      5.440754
  C      -2.361677     -6.506206      4.975345
  C      -3.073562     -7.238629      3.821552
  H      -2.181825     -7.262562      5.766666
  H      -1.348461     -6.194631      4.632118
  H      -3.944062     -7.752679      4.250243
  H      -2.398758     -7.997150      3.394253
  H      -6.946721     -6.697908      2.424275
  H      -6.072541     -7.282112      3.856497
  H      -4.951704     -6.230535      1.221030
  H      -4.751053     -7.878338      1.896387
  H      -1.996613     -4.195413      0.626260
  H      -3.688660     -4.663419      0.440588
  H      -1.591084     -5.875773      2.314838
  H      -2.472674     -6.684698      0.991703
  C      -0.341613     -3.410170      3.750392
  N      -1.735235     -2.997771      3.892808
  C      -2.446589     -2.527996      2.632154
  C      -1.519639     -1.866865      1.597974
  C      -2.258383     -1.281154      0.414363
  C      -3.413477     -0.509019      0.574333
  C      -4.041047      0.067767     -0.527121
  C      -3.520182     -0.111600     -1.806709
  C      -2.372391     -0.879758     -1.978750
  C      -1.750351     -1.460258     -0.875721
  C      -6.663659     -6.160099      6.682171
  N      -6.265083     -4.975779      5.926265
  C      -6.904091     -4.772106      4.581786
  C      -8.318771     -5.340022      4.440588
  C      -9.355319     -4.689828      5.332680
  C     -10.674947     -5.156426      5.263185
  C     -11.676484     -4.592746      6.045707
  C     -11.374197     -3.549031      6.919408
  C     -10.066458     -3.082088      7.001865
  C      -9.062022     -3.646825      6.213776
  C      -3.927989     -4.534341      8.556789
  N      -3.606410     -3.850087      7.310446
  C      -2.554765     -4.459258      6.449187
  C      -1.385244     -5.043407      7.246504
  C      -0.665784     -4.031128      8.113891
  C      -0.066414     -4.458109      9.304848
  C       0.655294     -3.578473     10.106591
  C       0.788541     -2.244317      9.729591
  C       0.192584     -1.804510      8.550822
  C      -0.526142     -2.688918      7.746985
  H      -0.159690     -4.138544      2.938868
  H      -0.011710     -3.864028      4.693555
  H       0.293768     -2.534858      3.572566
  H      -2.304353     -3.863477      3.924228
  H      -3.100428     -1.719604      2.999837
  H      -0.758462     -2.571493      1.239589
  H      -0.988701     -1.062913      2.131104
  H      -3.826235     -0.355049      1.572247
  H      -4.935777      0.667541     -0.374829
  H      -4.006591      0.351539     -2.661947
  H      -1.952126     -1.024354     -2.971518
  H      -0.846625     -2.052666     -1.011835
  H      -6.065538     -6.198714      7.600911
  H      -7.716971     -6.087438      6.976687
  H      -6.517230     -7.115503      6.145751
  H      -5.310954     -5.139060      5.556137
  H      -7.002040     -3.674967      4.479477
  H      -8.605666     -5.185213      3.389920
  H      -8.320815     -6.424358      4.618908
  H     -10.909399     -5.970395      4.578720
  H     -12.694764     -4.968225      5.972449
  H     -12.151531     -3.102509      7.534931
  H      -9.809138     -2.272069      7.681384
  H      -8.036498     -3.278092      6.306384
  H      -3.136490     -4.386277      9.302930
  H      -4.088770     -5.625151      8.444049
  H      -4.853946     -4.092598      8.949791
  H      -4.424526     -3.993066      6.722376
  H      -2.172701     -3.603028      5.902201
  H      -0.656394     -5.462496      6.534181
  H      -1.714462     -5.885201      7.874876
  H      -0.168676     -5.502323      9.597828
  H       1.115978     -3.939289     11.023566
  H       1.353535     -1.549829     10.346960
  H       0.284494     -0.765949      8.239404
  H      -0.982274     -2.320289      6.825965
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.060522481749
  N      -3.340353     -3.552029      2.145524
  C      -2.882249     -4.530702      1.154497
  C      -2.526831     -5.887953      1.792260
  N      -3.546675     -6.269524      2.807171
  C      -4.791347     -6.800065      2.174384
  C      -6.001977     -6.545130      3.067025
  N      -5.926018     -5.165578      3.561755
  Mo     -4.079985     -4.458082      3.817364
  N      -3.119454     -5.302893      5.434737
  C      -2.312637     -6.435408      4.986529
  C      -3.022377     -7.183208      3.857971
  H      -2.130935     -7.184709      5.784376
  H      -1.304085     -6.121357      4.641478
  H      -3.891427     -7.699175      4.292529
  H      -2.347876     -7.944407      3.428271
  H      -6.911425     -6.728635      2.465619
  H      -6.019023     -7.279233      3.899507
  H      -4.931929     -6.240744      1.239240
  H      -4.696666     -7.874953      1.939890
  H      -2.008625     -4.178517      0.583735
  H      -3.692549     -4.684992      0.418853
  H      -1.561047     -5.812764      2.312617
  H      -2.438718     -6.667473      1.011284
  C      -0.311374     -3.272045      3.683085
  N      -1.719334     -2.890237      3.827384
  C      -2.468930     -2.465651      2.563675
  C      -1.567580     -1.817946      1.504678
  C      -2.318927     -1.278185      0.308117
  C      -3.487074     -0.513416      0.446963
  C      -4.131542      0.016863     -0.672602
  C      -3.617283     -0.202780     -1.953648
  C      -2.456681     -0.963602     -2.106091
  C      -1.817476     -1.496216     -0.983136
  C      -6.682251     -6.128106      6.718824
  N      -6.272711     -4.948284      5.951763
  C      -6.892292     -4.755937      4.589766
  C      -8.299149     -5.332805      4.441744
  C      -9.348734     -4.685028      5.324061
  C     -10.673153     -5.148571      5.242074
  C     -11.684763     -4.583273      6.018440
  C     -11.388816     -3.539733      6.901312
  C     -10.076498     -3.076098      6.998607
  C      -9.062617     -3.642172      6.216562
  C      -3.925869     -4.564673      8.546909
  N      -3.577112     -3.806877      7.342770
  C      -2.523488     -4.409849      6.475020
  C      -1.395916     -5.055872      7.284505
  C      -0.660004     -4.105223      8.206678
  C      -0.112908     -4.596668      9.402448
  C       0.621869     -3.772090     10.256916
  C       0.821561     -2.428620      9.929371
  C       0.278129     -1.924898      8.745383
  C      -0.453668     -2.754268      7.890510
  H      -0.108447     -4.017352      2.888135
  H       0.037523     -3.692702      4.637655
  H       0.295741     -2.379593      3.478672
  H      -2.245027     -3.780301      3.889033
  H      -3.139453     -1.664354      2.923757
  H      -0.796668     -2.521392      1.157319
  H      -1.039904     -0.991279      2.009301
  H      -3.898297     -0.328642      1.440827
  H      -5.037755      0.611178     -0.537637
  H      -4.118589      0.221560     -2.825888
  H      -2.041735     -1.140989     -3.100710
  H      -0.904986     -2.086093     -1.106057
  H      -6.101748     -6.153982      7.651119
  H      -7.743425     -6.049268      6.993124
  H      -6.528149     -7.095023      6.201043
  H      -5.305172     -5.119514      5.614526
  H      -6.995105     -3.661155      4.471276
  H      -8.581116     -5.188813      3.385318
  H      -8.301107     -6.419348      4.623509
  H     -10.906726     -5.963301      4.550894
  H     -12.707404     -4.957650      5.934111
  H     -12.175666     -3.093232      7.512758
  H      -9.826482     -2.267659      7.689096
  H      -8.036741     -3.283058      6.327670
  H      -3.129083     -4.487427      9.301173
  H      -4.125103     -5.642647      8.372165
  H      -4.839725     -4.117535      8.965945
  H      -4.418129     -3.860139      6.753102
  H      -2.097216     -3.540090      5.956763
  H      -0.663512     -5.478869      6.578598
  H      -1.775104     -5.905182      7.874980
  H      -0.267802     -5.648055      9.660672
  H       1.039879     -4.182034     11.179001
  H       1.396157     -1.777068     10.590923
  H       0.422313     -0.876498      8.475071
  H      -0.869171     -2.337501      6.971866
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.069000843239
  N      -3.348041     -3.531280      2.130126
  C      -2.886914     -4.519320      1.146573
  C      -2.507901     -5.856836      1.800890
  N      -3.521331     -6.236605      2.830397
  C      -4.767860     -6.790722      2.207940
  C      -5.968779     -6.544930      3.109267
  N      -5.897804     -5.156539      3.585432
  Mo     -4.060420     -4.430030      3.818864
  N      -3.084571     -5.244183      5.430515
  C      -2.267446     -6.383101      4.992729
  C      -2.982853     -7.144234      3.886493
  H      -2.080308     -7.122972      5.797093
  H      -1.263915     -6.067471      4.639210
  H      -3.849556     -7.660445      4.326060
  H      -2.314898     -7.907350      3.447999
  H      -6.882185     -6.743268      2.517601
  H      -5.974006     -7.272927      3.947062
  H      -4.917299     -6.244076      1.266196
  H      -4.653667     -7.865920      1.980283
  H      -2.023026     -4.164310      0.561385
  H      -3.698806     -4.696359      0.417378
  H      -1.541373     -5.767395      2.317811
  H      -2.418714     -6.653551      1.036308
  C      -0.278043     -3.152639      3.618661
  N      -1.696932     -2.804167      3.774569
  C      -2.484755     -2.418741      2.516898
  C      -1.608501     -1.784659      1.433586
  C      -2.375718     -1.282299      0.232594
  C      -3.550012     -0.523415      0.363354
  C      -4.214287     -0.031497     -0.762709
  C      -3.716064     -0.285142     -2.045197
  C      -2.549571     -1.040370     -2.190448
  C      -1.890332     -1.533328     -1.059810
  C      -6.721055     -6.117491      6.741977
  N      -6.279923     -4.939637      5.983930
  C      -6.873520     -4.742963      4.609452
  C      -8.276832     -5.318074      4.440535
  C      -9.343003     -4.675342      5.306584
  C     -10.668998     -5.130028      5.194990
  C     -11.693994     -4.566551      5.956756
  C     -11.410805     -3.532421      6.856322
  C     -10.096839     -3.077701      6.984263
  C      -9.070240     -3.642055      6.216840
  C      -3.908162     -4.567641      8.533020
  N      -3.529559     -3.766198      7.362515
  C      -2.484353     -4.372361      6.491691
  C      -1.391832     -5.062316      7.312884
  C      -0.646337     -4.161240      8.275293
  C      -0.149293     -4.700818      9.472954
  C       0.591229     -3.923930     10.367815
  C       0.847747     -2.580006     10.080258
  C       0.354555     -2.028141      8.894175
  C      -0.383390     -2.809927      8.000148
  H      -0.060743     -3.907853      2.836146
  H       0.090470     -3.545136      4.578266
  H       0.301796     -2.246924      3.390835
  H      -2.177198     -3.716683      3.865797
  H      -3.166465     -1.626335      2.875204
  H      -0.833061     -2.487051      1.091795
  H      -1.079947     -0.941343      1.910282
  H      -3.952139     -0.312912      1.356035
  H      -5.125648      0.558069     -0.635433
  H      -4.233821      0.106442     -2.924068
  H      -2.147732     -1.245272     -3.186051
  H      -0.974934     -2.121270     -1.178610
  H      -6.166979     -6.148328      7.689838
  H      -7.788820     -6.025902      6.988116
  H      -6.565740     -7.088294      6.231066
  H      -5.300333     -5.121861      5.688312
  H      -6.970945     -3.648982      4.484545
  H      -8.546420     -5.173965      3.380045
  H      -8.284373     -6.406391      4.616437
  H     -10.896042     -5.937325      4.491427
  H     -12.717468     -4.934866      5.848619
  H     -12.209033     -3.088596      7.456282
  H      -9.859161     -2.277913      7.690222
  H      -8.043981     -3.295464      6.356084
  H      -3.109740     -4.547989      9.289381
  H      -4.143579     -5.629424      8.313391
  H      -4.807969     -4.110141      8.971124
  H      -4.378350     -3.739240      6.780871
  H      -2.021892     -3.502405      5.992763
  H      -0.656518     -5.492773      6.615638
  H      -1.811556     -5.911329      7.874682
  H      -0.349386     -5.751981      9.703213
  H       0.968083     -4.370291     11.291710
  H       1.425793     -1.966340     10.775430
  H       0.543506     -0.977881      8.657860
  H      -0.760914     -2.355927      7.083051
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.078788750965
  N      -3.349090     -3.516642      2.132496
  C      -2.894128     -4.509064      1.149666
  C      -2.498343     -5.835887      1.809272
  N      -3.502788     -6.213502      2.851651
  C      -4.752956     -6.779269      2.240994
  C      -5.941062     -6.538239      3.157390
  N      -5.867439     -5.145912      3.624212
  Mo     -4.035636     -4.412780      3.832755
  N      -3.040296     -5.209879      5.426692
  C      -2.221437     -6.354284      4.989633
  C      -2.950621     -7.123226      3.902120
  H      -2.026009     -7.086277      5.797936
  H      -1.223332     -6.037682      4.622699
  H      -3.813372     -7.638767      4.349265
  H      -2.294047     -7.887609      3.448842
  H      -6.861352     -6.741126      2.578348
  H      -5.935719     -7.264296      3.996546
  H      -4.912490     -6.238543      1.297818
  H      -4.626809     -7.853083      2.013404
  H      -2.040420     -4.152695      0.550414
  H      -3.711219     -4.697294      0.429440
  H      -1.529090     -5.739762      2.319665
  H      -2.414069     -6.643694      1.055965
  C      -0.236711     -3.057183      3.554866
  N      -1.663544     -2.742848      3.732026
  C      -2.489415     -2.387614      2.489127
  C      -1.638014     -1.766255      1.381237
  C      -2.425735     -1.290923      0.183607
  C      -3.600215     -0.533867      0.319400
  C      -4.288354     -0.070546     -0.803545
  C      -3.815608     -0.352678     -2.089420
  C      -2.649191     -1.106447     -2.239995
  C      -1.965837     -1.569707     -1.111847
  C      -6.752968     -6.120099      6.769438
  N      -6.276674     -4.943512      6.027643
  C      -6.845481     -4.730321      4.645708
  C      -8.250074     -5.293476      4.446880
  C      -9.337502     -4.653570      5.287452
  C     -10.661618     -5.098926      5.133677
  C     -11.705362     -4.536899      5.869707
  C     -11.443906     -3.512059      6.785697
  C     -10.131991     -3.065819      6.955115
  C      -9.087241     -3.629273      6.213654
  C      -3.898423     -4.588845      8.510485
  N      -3.480902     -3.757215      7.373313
  C      -2.438953     -4.357811      6.504056
  C      -1.368518     -5.073725      7.333302
  C      -0.627573     -4.202637      8.325023
  C      -0.165536     -4.770528      9.522994
  C       0.568069     -4.021952     10.446523
  C       0.852817     -2.678200     10.188449
  C       0.394639     -2.098080      9.001998
  C      -0.336569     -2.851640      8.080069
  H      -0.012329     -3.816825      2.779077
  H       0.154533     -3.427687      4.513909
  H       0.318068     -2.140999      3.307042
  H      -2.099765     -3.674237      3.851217
  H      -3.176028     -1.602643      2.852121
  H      -0.863572     -2.469415      1.038790
  H      -1.103559     -0.912290      1.831815
  H      -3.984992     -0.302175      1.314349
  H      -5.200056      0.517450     -0.673735
  H      -4.352784      0.014098     -2.966902
  H      -2.267820     -1.334334     -3.238303
  H      -1.051968     -2.158668     -1.235727
  H      -6.222803     -6.162076      7.730658
  H      -7.824657     -6.015495      6.991000
  H      -6.599682     -7.091032      6.258707
  H      -5.288642     -5.137684      5.773788
  H      -6.930441     -3.635162      4.522186
  H      -8.500113     -5.143274      3.382401
  H      -8.267737     -6.383270      4.612330
  H     -10.874330     -5.898687      4.417404
  H     -12.726738     -4.898971      5.728793
  H     -12.257589     -3.069961      7.365169
  H      -9.913223     -2.273288      7.674883
  H      -8.063290     -3.292450      6.385759
  H      -3.108851     -4.617223      9.274960
  H      -4.161751     -5.634072      8.249965
  H      -4.788859     -4.122954      8.956932
  H      -4.323521     -3.661588      6.792424
  H      -1.953080     -3.489184      6.021664
  H      -0.626282     -5.502810      6.643193
  H      -1.810599     -5.925741      7.871928
  H      -0.388624     -5.821172      9.732456
  H       0.916229     -4.489425     11.370886
  H       1.424312     -2.087084     10.907614
  H       0.605888     -1.046962      8.791100
  H      -0.688961     -2.375342      7.164102
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.084170868190
  N      -3.344886     -3.507438      2.150711
  C      -2.896427     -4.500826      1.162834
  C      -2.493318     -5.826815      1.819609
  N      -3.493274     -6.204308      2.870112
  C      -4.747428     -6.773519      2.265178
  C      -5.926839     -6.534599      3.194644
  N      -5.848260     -5.140414      3.662688
  Mo     -4.019285     -4.407201      3.854772
  N      -3.004355     -5.200303      5.425989
  C      -2.187106     -6.351135      4.986936
  C      -2.930735     -7.123521      3.910989
  H      -1.983644     -7.076493      5.798111
  H      -1.193803     -6.033623      4.607194
  H      -3.789960     -7.638479      4.364481
  H      -2.285539     -7.887927      3.442385
  H      -6.852957     -6.734568      2.624803
  H      -5.915664     -7.262824      4.031537
  H      -4.913693     -6.232767      1.323686
  H      -4.614742     -7.845182      2.032975
  H      -2.049277     -4.143559      0.555349
  H      -3.717727     -4.690296      0.448103
  H      -1.522018     -5.729857      2.325844
  H      -2.414441     -6.639784      1.071943
  C      -0.195836     -2.981141      3.516383
  N      -1.629001     -2.701015      3.712473
  C      -2.486433     -2.367835      2.484782
  C      -1.652932     -1.756411      1.358443
  C      -2.457584     -1.298288      0.165800
  C      -3.629349     -0.540013      0.310171
  C      -4.337608     -0.095442     -0.806768
  C      -3.888715     -0.399092     -2.095521
  C      -2.725187     -1.154409     -2.254574
  C      -2.021483     -1.598139     -1.132210
  C      -6.812015     -6.144492      6.782992
  N      -6.293479     -4.967667      6.068844
  C      -6.830171     -4.727366      4.681634
  C      -8.237279     -5.270875      4.445899
  C      -9.340536     -4.633354      5.265261
  C     -10.663719     -5.060128      5.066657
  C     -11.720933     -4.497853      5.781408
  C     -11.474415     -3.490949      6.720198
  C     -10.163374     -3.063047      6.933481
  C      -9.105640     -3.627246      6.213466
  C      -3.882094     -4.604745      8.493734
  N      -3.436014     -3.762273      7.377300
  C      -2.400579     -4.360318      6.510436
  C      -1.337877     -5.085710      7.342675
  C      -0.602898     -4.224231      8.346234
  C      -0.156451     -4.800077      9.545411
  C       0.569986     -4.059778     10.480118
  C       0.862831     -2.716629     10.232374
  C       0.420121     -2.128546      9.044636
  C      -0.304005     -2.873818      8.111996
  H       0.034984     -3.741194      2.743527
  H       0.213787     -3.335857      4.473709
  H       0.337336     -2.056021      3.255735
  H      -2.022151     -3.646928      3.853540
  H      -3.175363     -1.588526      2.853609
  H      -0.881301     -2.461470      1.014657
  H      -1.112164     -0.896730      1.789560
  H      -3.996812     -0.292622      1.307932
  H      -5.247332      0.493400     -0.671456
  H      -4.442130     -0.048861     -2.968915
  H      -2.362995     -1.399565     -3.255291
  H      -1.111047     -2.190000     -1.263093
  H      -6.310714     -6.205358      7.758644
  H      -7.887351     -6.025836      6.975922
  H      -6.660343     -7.111825      6.265733
  H      -5.298220     -5.172723      5.859486
  H      -6.899137     -3.629635      4.569014
  H      -8.464606     -5.104352      3.378970
  H      -8.269007     -6.362704      4.592900
  H     -10.866310     -5.845441      4.332472
  H     -12.741292     -4.845676      5.606029
  H     -12.299221     -3.049082      7.282668
  H      -9.957681     -2.284555      7.671446
  H      -8.082354     -3.307572      6.418458
  H      -3.100384     -4.662497      9.263964
  H      -4.164198     -5.638216      8.209049
  H      -4.765184     -4.130460      8.943876
  H      -4.269414     -3.616386      6.797056
  H      -1.902618     -3.495772      6.033469
  H      -0.591110     -5.511869      6.655449
  H      -1.786691     -5.940540      7.870822
  H      -0.386618     -5.849980      9.748055
  H       0.905194     -4.532736     11.405797
  H       1.427748     -2.132275     10.961280
  H       0.637758     -1.077343      8.843679
  H      -0.646744     -2.391268      7.195463
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.088716652534
  N      -3.336246     -3.505845      2.176985
  C      -2.898501     -4.495122      1.182693
  C      -2.489411     -5.821034      1.832713
  N      -3.482778     -6.200942      2.886208
  C      -4.739372     -6.765960      2.287717
  C      -5.908267     -6.531791      3.231303
  N      -5.825548     -5.140810      3.704840
  Mo     -3.999054     -4.412011      3.879159
  N      -2.959710     -5.205515      5.421729
  C      -2.148155     -6.357045      4.976230
  C      -2.910074     -7.128709      3.912772
  H      -1.933249     -7.076597      5.788799
  H      -1.161476     -6.038175      4.580076
  H      -3.763850     -7.642789      4.376827
  H      -2.276210     -7.892049      3.428146
  H      -6.841062     -6.726053      2.671473
  H      -5.888728     -7.264649      4.063604
  H      -4.914216     -6.220532      1.350765
  H      -4.604549     -7.835286      2.048022
  H      -2.056956     -4.136790      0.568757
  H      -3.725356     -4.681776      0.473857
  H      -1.515983     -5.722248      2.334681
  H      -2.414516     -6.635266      1.086901
  C      -0.156055     -2.923821      3.479098
  N      -1.593883     -2.681425      3.698258
  C      -2.480198     -2.361279      2.490521
  C      -1.667108     -1.756169      1.344944
  C      -2.493779     -1.309353      0.162751
  C      -3.660555     -0.547531      0.323748
  C      -4.393909     -0.117606     -0.782288
  C      -3.975834     -0.440958     -2.076116
  C      -2.817510     -1.199957     -2.251447
  C      -2.088297     -1.628466     -1.140041
  C      -6.854351     -6.186544      6.795410
  N      -6.298377     -5.009683      6.110404
  C      -6.805465     -4.730559      4.723157
  C      -8.219036     -5.242229      4.447784
  C      -9.336740     -4.598838      5.242222
  C     -10.658743     -5.002012      4.995053
  C     -11.729215     -4.433061      5.683506
  C     -11.497884     -3.442180      6.642432
  C     -10.188599     -3.036312      6.902051
  C      -9.117743     -3.607948      6.208785
  C      -3.873201     -4.647675      8.463167
  N      -3.397978     -3.786141      7.375913
  C      -2.361850     -4.372097      6.511127
  C      -1.298910     -5.096600      7.345430
  C      -0.580786     -4.234599      8.360803
  C      -0.144679     -4.811442      9.562800
  C       0.565214     -4.069316     10.508266
  C       0.851142     -2.723719     10.268510
  C       0.418497     -2.134609      9.078009
  C      -0.289325     -2.881507      8.134876
  H       0.079512     -3.679287      2.703493
  H       0.273928     -3.268528      4.431070
  H       0.354276     -1.988419      3.210742
  H      -1.949311     -3.637984      3.859049
  H      -3.168250     -1.585898      2.868015
  H      -0.900556     -2.463092      0.994841
  H      -1.118668     -0.893394      1.758937
  H      -4.004352     -0.286339      1.326403
  H      -5.299745      0.473731     -0.634668
  H      -4.549568     -0.103855     -2.941152
  H      -2.479955     -1.460928     -3.256436
  H      -1.183218     -2.225031     -1.283547
  H      -6.374368     -6.270239      7.780483
  H      -7.930833     -6.053043      6.968762
  H      -6.708343     -7.148217      6.266507
  H      -5.299539     -5.222141      5.938946
  H      -6.851775     -3.629442      4.628944
  H      -8.417517     -5.056572      3.378465
  H      -8.271693     -6.335513      4.574803
  H     -10.850040     -5.774304      4.244717
  H     -12.748174     -4.763159      5.471507
  H     -12.333388     -2.994980      7.183864
  H      -9.995417     -2.269325      7.654868
  H      -8.096862     -3.305809      6.446406
  H      -3.103590     -4.735783      9.242684
  H      -4.165704     -5.669224      8.146440
  H      -4.753615     -4.173512      8.916515
  H      -4.215514     -3.592481      6.788832
  H      -1.861827     -3.507539      6.038351
  H      -0.543288     -5.510728      6.660228
  H      -1.743588     -5.960101      7.863152
  H      -0.370297     -5.863102      9.759625
  H       0.891923     -4.542627     11.436421
  H       1.402264     -2.137903     11.006301
  H       0.630390     -1.081185      8.884176
  H      -0.626603     -2.398215      7.216681
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.092661165244
  N      -3.325637     -3.506981      2.203415
  C      -2.895452     -4.492468      1.203416
  C      -2.482767     -5.818909      1.848151
  N      -3.471719     -6.201275      2.902533
  C      -4.728947     -6.763049      2.308408
  C      -5.891821     -6.532882      3.260844
  N      -5.808538     -5.144789      3.739829
  Mo     -3.984806     -4.417450      3.900860
  N      -2.919174     -5.210660      5.416688
  C      -2.112271     -6.362726      4.969911
  C      -2.889489     -7.134843      3.917598
  H      -1.887255     -7.075423      5.785461
  H      -1.130629     -6.044502      4.559615
  H      -3.737617     -7.647636      4.392931
  H      -2.263890     -7.897609      3.421472
  H      -6.829043     -6.723674      2.707731
  H      -5.865563     -7.269479      4.089609
  H      -4.910669     -6.214243      1.374983
  H      -4.593309     -7.831159      2.063872
  H      -2.056979     -4.134266      0.585619
  H      -3.725827     -4.676180      0.497774
  H      -1.508269     -5.716556      2.347358
  H      -2.408383     -6.633586      1.103066
  C      -0.123342     -2.860242      3.452734
  N      -1.565832     -2.662471      3.689454
  C      -2.475275     -2.356257      2.498440
  C      -1.679733     -1.755297      1.336282
  C      -2.526320     -1.320933      0.163411
  C      -3.689695     -0.557148      0.337879
  C      -4.445506     -0.142540     -0.758848
  C      -4.053590     -0.484166     -2.055962
  C      -2.898758     -1.245007     -2.244420
  C      -2.146753     -1.657981     -1.142470
  C      -6.914698     -6.227748      6.796406
  N      -6.317636     -5.054841      6.142366
  C      -6.788784     -4.737395      4.756141
  C      -8.207406     -5.215800      4.442604
  C      -9.333162     -4.566118      5.219275
  C     -10.654904     -4.941778      4.930678
  C     -11.732467     -4.364949      5.600973
  C     -11.508811     -3.393638      6.581375
  C     -10.200232     -3.014433      6.880824
  C      -9.122230     -3.594482      6.206007
  C      -3.860287     -4.692254      8.432368
  N      -3.364402     -3.808215      7.375632
  C      -2.328077     -4.380669      6.509313
  C      -1.261092     -5.102826      7.342105
  C      -0.558931     -4.240590      8.368681
  C      -0.130624     -4.819212      9.572378
  C       0.563788     -4.075544     10.528122
  C       0.841545     -2.727042     10.296750
  C       0.416520     -2.136121      9.104564
  C      -0.276132     -2.884283      8.151396
  H       0.123490     -3.608608      2.673964
  H       0.325527     -3.193942      4.399647
  H       0.359570     -1.912027      3.180075
  H      -1.885317     -3.627343      3.868884
  H      -3.163599     -1.583368      2.880525
  H      -0.915800     -2.462226      0.981745
  H      -1.127778     -0.888321      1.735658
  H      -4.012638     -0.282901      1.343937
  H      -5.348451      0.450132     -0.600955
  H      -4.645329     -0.160042     -2.913524
  H      -2.581986     -1.520287     -3.252104
  H      -1.245417     -2.257248     -1.295834
  H      -6.460024     -6.335091      7.791378
  H      -7.991964     -6.074681      6.946557
  H      -6.775748     -7.184552      6.256818
  H      -5.315551     -5.271409      6.009131
  H      -6.812363     -3.633388      4.682642
  H      -8.376938     -5.009180      3.372346
  H      -8.280861     -6.309931      4.548795
  H     -10.839889     -5.698260      4.163289
  H     -12.750929     -4.673575      5.357753
  H     -12.349887     -2.940197      7.108310
  H     -10.013114     -2.262104      7.649435
  H      -8.102476     -3.312792      6.471101
  H      -3.100503     -4.806780      9.218251
  H      -4.155384     -5.703132      8.084381
  H      -4.740922     -4.224897      8.890995
  H      -4.165701     -3.572303      6.782198
  H      -1.830735     -3.513892      6.039076
  H      -0.498443     -5.503036      6.656004
  H      -1.698517     -5.975975      7.849751
  H      -0.350301     -5.873108      9.762424
  H       0.884194     -4.550046     11.457577
  H       1.380105     -2.139908     11.042411
  H       0.621701     -1.080403      8.917299
  H      -0.608870     -2.399654      7.232276
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.096134039955
  N      -3.313677     -3.510409      2.225913
  C      -2.889582     -4.492843      1.220332
  C      -2.473677     -5.819453      1.861326
  N      -3.458548     -6.204311      2.917481
  C      -4.716659     -6.764317      2.328597
  C      -5.875511     -6.538211      3.288088
  N      -5.794531     -5.152014      3.770826
  Mo     -3.972720     -4.421958      3.918690
  N      -2.877707     -5.213349      5.409841
  C      -2.074576     -6.366784      4.963867
  C      -2.865896     -7.140932      3.923262
  H      -1.840498     -7.072764      5.782222
  H      -1.096945     -6.051687      4.540511
  H      -3.708043     -7.651676      4.411236
  H      -2.247091     -7.903980      3.418806
  H      -6.815929     -6.728888      2.740571
  H      -5.841812     -7.276868      4.114791
  H      -4.905333     -6.213602      1.397739
  H      -4.581406     -7.832033      2.081591
  H      -2.053294     -4.135664      0.599073
  H      -3.723006     -4.674302      0.517473
  H      -1.498180     -5.712169      2.357600
  H      -2.398054     -6.634094      1.116503
  C      -0.095023     -2.791682      3.428853
  N      -1.541081     -2.642328      3.679021
  C      -2.470904     -2.351531      2.502220
  C      -1.693427     -1.753471      1.323996
  C      -2.560516     -1.332428      0.161310
  C      -3.721383     -0.567722      0.348779
  C      -4.499458     -0.168785     -0.738335
  C      -4.132594     -0.527558     -2.038160
  C      -2.980368     -1.289058     -2.239433
  C      -2.205827     -1.686339     -1.147182
  C      -6.966065     -6.268911      6.798902
  N      -6.338145     -5.100075      6.170526
  C      -6.775784     -4.746831      4.786090
  C      -8.198496     -5.192064      4.438005
  C      -9.329481     -4.532040      5.197675
  C     -10.650779     -4.881057      4.874310
  C     -11.732884     -4.293052      5.527446
  C     -11.514511     -3.336881      6.523867
  C     -10.206888     -2.983126      6.856583
  C      -9.124114     -3.574723      6.199178
  C      -3.852584     -4.740841      8.397643
  N      -3.334576     -3.829995      7.377429
  C      -2.294598     -4.386609      6.508164
  C      -1.221996     -5.106121      7.337999
  C      -0.537768     -4.246779      8.378937
  C      -0.117841     -4.830798      9.582930
  C       0.559592     -4.088305     10.552010
  C       0.828368     -2.735911     10.333532
  C       0.411549     -2.139599      9.141027
  C      -0.264429     -2.886352      8.174774
  H       0.167953     -3.531676      2.647538
  H       0.372076     -3.112511      4.371289
  H       0.356573     -1.829263      3.153363
  H      -1.827706     -3.612675      3.877061
  H      -3.160022     -1.579946      2.885964
  H      -0.930775     -2.458708      0.964341
  H      -1.140721     -0.881034      1.709459
  H      -4.024095     -0.280853      1.357578
  H      -5.400047      0.424529     -0.570100
  H      -4.742104     -0.216179     -2.887927
  H      -2.683249     -1.577584     -3.249350
  H      -1.307209     -2.286977     -1.310096
  H      -6.531522     -6.395296      7.800912
  H      -8.043043     -6.099272      6.931279
  H      -6.833375     -7.222025      6.250818
  H      -5.334078     -5.315588      6.070196
  H      -6.777641     -3.640723      4.732335
  H      -8.338641     -4.968766      3.367001
  H      -8.292097     -6.285926      4.527790
  H     -10.830945     -5.625329      4.094113
  H     -12.750773     -4.581018      5.258090
  H     -12.359075     -2.874539      7.037257
  H     -10.023579     -2.241953      7.636752
  H      -8.105746     -3.311665      6.487409
  H      -3.104757     -4.884383      9.190462
  H      -4.147169     -5.739467      8.014529
  H      -4.736349     -4.283389      8.859782
  H      -4.118030     -3.553198      6.777188
  H      -1.802815     -3.513881      6.043289
  H      -0.451589     -5.488382      6.650202
  H      -1.650446     -5.991035      7.832654
  H      -0.330703     -5.887882      9.762387
  H       0.873443     -4.567026     11.481481
  H       1.353465     -2.149439     11.089208
  H       0.609399     -1.080882      8.963261
  H      -0.591654     -2.397582      7.255869
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.099244490286
  N      -3.299025     -3.515587      2.244981
  C      -2.878691     -4.495043      1.234290
  C      -2.462638     -5.822077      1.872869
  N      -3.446077     -6.209117      2.929415
  C      -4.704604     -6.767194      2.343891
  C      -5.862451     -6.545327      3.307286
  N      -5.786668     -5.160658      3.792595
  Mo     -3.965319     -4.425659      3.931093
  N      -2.841016     -5.213514      5.400534
  C      -2.041225     -6.369578      4.957551
  C      -2.845007     -7.147052      3.928512
  H      -1.800341     -7.068965      5.778988
  H      -1.066338     -6.060069      4.523093
  H      -3.682131     -7.654417      4.428580
  H      -2.231960     -7.911477      3.418851
  H      -6.803994     -6.738252      2.762496
  H      -5.822483     -7.284776      4.132950
  H      -4.897835     -6.215175      1.414722
  H      -4.570564     -7.834992      2.095930
  H      -2.042254     -4.139824      0.612048
  H      -3.713510     -4.673367      0.532125
  H      -1.487378     -5.710437      2.368623
  H      -2.383743     -6.636148      1.128009
  C      -0.070572     -2.719977      3.412902
  N      -1.519089     -2.621997      3.670030
  C      -2.465059     -2.347419      2.503963
  C      -1.704010     -1.752673      1.311276
  C      -2.589479     -1.345498      0.157618
  C      -3.747660     -0.578859      0.354948
  C      -4.545275     -0.195682     -0.723789
  C      -4.200972     -0.572379     -2.024773
  C      -3.051519     -1.335456     -2.235908
  C      -2.257257     -1.717025     -1.152050
  C      -7.022399     -6.310051      6.790986
  N      -6.367728     -5.145122      6.187493
  C      -6.770572     -4.757165      4.806157
  C      -8.196085     -5.169432      4.428139
  C      -9.326192     -4.499384      5.179267
  C     -10.648683     -4.818552      4.829934
  C     -11.729552     -4.219222      5.474874
  C     -11.508736     -3.281631      6.488386
  C     -10.200191     -2.957187      6.846408
  C      -9.118376     -3.560203      6.197295
  C      -3.838409     -4.793194      8.369986
  N      -3.310499     -3.854333      7.383044
  C      -2.266714     -4.389911      6.506162
  C      -1.184360     -5.103493      7.329752
  C      -0.520205     -4.248211      8.386431
  C      -0.106930     -4.839284      9.589253
  C       0.551755     -4.098796     10.573015
  C       0.808108     -2.741567     10.370343
  C       0.397755     -2.138212      9.178940
  C      -0.259793     -2.882782      8.198299
  H       0.214402     -3.449722      2.629740
  H       0.411730     -3.026921      4.352353
  H       0.347400     -1.742564      3.137617
  H      -1.776334     -3.595341      3.886162
  H      -3.155789     -1.576122      2.885817
  H      -0.941588     -2.455697      0.947472
  H      -1.152735     -0.873960      1.683655
  H      -4.032097     -0.278204      1.365045
  H      -5.443292      0.399211     -0.547350
  H      -4.826075     -0.273474     -2.867732
  H      -2.771879     -1.637747     -3.246836
  H      -1.361194     -2.319433     -1.322278
  H      -6.606254     -6.453942      7.798648
  H      -8.098777     -6.124788      6.907636
  H      -6.895901     -7.259967      6.235157
  H      -5.362432     -5.355942      6.117831
  H      -6.750728     -3.649842      4.773063
  H      -8.310602     -4.929331      3.357832
  H      -8.308817     -6.262595      4.501955
  H     -10.829811     -5.548124      4.036205
  H     -12.748429     -4.483694      5.185712
  H     -12.352228     -2.810388      6.995531
  H     -10.014496     -2.230389      7.639444
  H      -8.099767     -3.319076      6.503936
  H      -3.097845     -4.957692      9.165904
  H      -4.124604     -5.782152      7.956539
  H      -4.728233     -4.352044      8.836418
  H      -4.081067     -3.544666      6.781049
  H      -1.786560     -3.507165      6.047712
  H      -0.405892     -5.462628      6.638343
  H      -1.599600     -6.002705      7.809806
  H      -0.310172     -5.900399      9.755832
  H       0.860516     -4.583182     11.501303
  H       1.318487     -2.156340     11.137059
  H       0.585607     -1.075766      9.012676
  H      -0.582726     -2.388605      7.280748
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.102008163120
  N      -3.281831     -3.521350      2.262214
  C      -2.864791     -4.497880      1.246348
  C      -2.451076     -5.825707      1.882886
  N      -3.434074     -6.214160      2.939993
  C      -4.693360     -6.770630      2.357460
  C      -5.851388     -6.553098      3.323378
  N      -5.782304     -5.169625      3.809918
  Mo     -3.959815     -4.427997      3.940567
  N      -2.807004     -5.209352      5.390304
  C      -2.010730     -6.369451      4.951908
  C      -2.825810     -7.151547      3.934778
  H      -1.765144     -7.062180      5.777067
  H      -1.037775     -6.067340      4.507903
  H      -3.658665     -7.654397      4.446454
  H      -2.218254     -7.918452      3.422029
  H      -6.792873     -6.750318      2.779688
  H      -5.805696     -7.292369      4.148843
  H      -4.889769     -6.217963      1.429285
  H      -4.560838     -7.838804      2.109399
  H      -2.026927     -4.145235      0.624530
  H      -3.700463     -4.671908      0.543956
  H      -1.476608     -5.711527      2.379448
  H      -2.368916     -6.639114      1.137841
  C      -0.048068     -2.646458      3.401721
  N      -1.497278     -2.600702      3.661706
  C      -2.457081     -2.342994      2.504566
  C      -1.712732     -1.752494      1.297837
  C      -2.615697     -1.360118      0.152748
  C      -3.770685     -0.590351      0.357901
  C      -4.586270     -0.223006     -0.712952
  C      -4.263549     -0.618661     -2.013923
  C      -3.117343     -1.384488     -2.233019
  C      -2.305078     -1.750297     -1.156968
  C      -7.071263     -6.352886      6.778874
  N      -6.398155     -5.188640      6.198980
  C      -6.769072     -4.767450      4.821751
  C      -8.196975     -5.147164      4.417976
  C      -9.323794     -4.466463      5.163889
  C     -10.647680     -4.756078      4.794046
  C     -11.725262     -4.145313      5.433848
  C     -11.499694     -3.225648      6.462687
  C     -10.189902     -2.930262      6.840900
  C      -9.111150     -3.544687      6.196944
  C      -3.827173     -4.851073      8.342494
  N      -3.292733     -3.881331      7.390797
  C      -2.242850     -4.389986      6.504894
  C      -1.148096     -5.096371      7.318979
  C      -0.504334     -4.247151      8.392321
  C      -0.096576     -4.847035      9.592629
  C       0.543002     -4.110072     10.591803
  C       0.785578     -2.747747     10.407122
  C       0.380691     -2.135645      9.218074
  C      -0.258068     -2.876577      8.222356
  H       0.262444     -3.363620      2.616553
  H       0.447080     -2.939528      4.339104
  H       0.335386     -1.654103      3.129377
  H      -1.728870     -3.575317      3.895193
  H      -3.150121     -1.571760      2.882761
  H      -0.949986     -2.452989      0.930182
  H      -1.164199     -0.866690      1.656651
  H      -4.037810     -0.274507      1.368131
  H      -5.481278      0.374586     -0.529831
  H      -4.902889     -0.332022     -2.850581
  H      -2.854190     -1.701265     -3.244056
  H      -1.411646     -2.355027     -1.333222
  H      -6.668883     -6.512625      7.789936
  H      -8.147125     -6.157224      6.884557
  H      -6.948704     -7.298773      6.214491
  H      -5.391925     -5.391630      6.156159
  H      -6.727769     -3.659812      4.809061
  H      -8.289599     -4.892318      3.348997
  H      -8.328718     -6.239130      4.477528
  H     -10.831744     -5.471585      3.988151
  H     -12.745335     -4.386654      5.128696
  H     -12.340510     -2.745405      6.966084
  H     -10.000096     -2.217463      7.645707
  H      -8.092389     -3.325420      6.519181
  H      -3.093686     -5.034801      9.141051
  H      -4.100959     -5.830249      7.897969
  H      -4.725380     -4.430039      8.811661
  H      -4.053701     -3.544080      6.790664
  H      -1.778664     -3.493874      6.055291
  H      -0.361961     -5.428374      6.622311
  H      -1.547158     -6.011457      7.782535
  H      -0.289026     -5.912428      9.744828
  H       0.847611     -4.601505     11.517883
  H       1.281086     -2.165047     11.185580
  H       0.557719     -1.069252      9.065046
  H      -0.577339     -2.375854      7.307013
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.104470773583
  N      -3.261039     -3.528352      2.280768
  C      -2.847413     -4.501194      1.259156
  C      -2.440012     -5.831251      1.892738
  N      -3.424923     -6.220478      2.948595
  C      -4.684599     -6.774305      2.366300
  C      -5.844247     -6.561181      3.332639
  N      -5.781905     -5.179309      3.820928
  Mo     -3.956875     -4.431982      3.948044
  N      -2.779382     -5.204681      5.380467
  C      -1.988388     -6.370772      4.948073
  C      -2.813373     -7.156966      3.941523
  H      -1.741240     -7.057158      5.777559
  H      -1.016183     -6.077676      4.496646
  H      -3.643974     -7.653836      4.462619
  H      -2.211479     -7.927567      3.427527
  H      -6.784387     -6.762776      2.787701
  H      -5.795042     -7.300684      4.157641
  H      -4.881341     -6.220289      1.438948
  H      -4.553733     -7.842703      2.117435
  H      -2.006199     -4.151596      0.640295
  H      -3.682940     -4.668158      0.554738
  H      -1.467156     -5.717723      2.392512
  H      -2.355058     -6.643409      1.146822
  C      -0.026304     -2.577491      3.400325
  N      -1.474521     -2.583081      3.658855
  C      -2.445090     -2.340462      2.509354
  C      -1.716660     -1.754498      1.289870
  C      -2.635702     -1.376263      0.152922
  C      -3.786479     -0.601728      0.364659
  C      -4.618512     -0.249054     -0.698429
  C      -4.316890     -0.664051     -1.998477
  C      -3.174868     -1.434238     -2.224357
  C      -2.346226     -1.785434     -1.155940
  C      -7.123025     -6.401289      6.751426
  N      -6.433114     -5.234589      6.200964
  C      -6.772018     -4.778723      4.829807
  C      -8.202203     -5.123364      4.402449
  C      -9.322707     -4.434199      5.149672
  C     -10.648563     -4.690310      4.762452
  C     -11.720067     -4.070293      5.403583
  C     -11.486244     -3.174823      6.451766
  C     -10.174470     -2.912901      6.847513
  C      -9.101689     -3.536405      6.202111
  C      -3.813164     -4.908702      8.321790
  N      -3.279653     -3.909535      7.400961
  C      -2.225598     -4.389194      6.503875
  C      -1.115149     -5.084796      7.305980
  C      -0.489761     -4.239116      8.392215
  C      -0.085403     -4.844213      9.590955
  C       0.536973     -4.108161     10.601776
  C       0.765640     -2.741718     10.430372
  C       0.364234     -2.124446      9.242639
  C      -0.257605     -2.864365      8.235648
  H       0.311845     -3.278731      2.611928
  H       0.478527     -2.858871      4.336304
  H       0.323634     -1.570753      3.134969
  H      -1.684273     -3.557988      3.907524
  H      -3.141117     -1.569662      2.883288
  H      -0.953414     -2.452457      0.918626
  H      -1.171276     -0.861749      1.635537
  H      -4.036942     -0.270083      1.374155
  H      -5.509755      0.352546     -0.509715
  H      -4.969164     -0.388736     -2.829021
  H      -2.927747     -1.765774     -3.234788
  H      -1.456081     -2.393556     -1.337497
  H      -6.734381     -6.581125      7.764567
  H      -8.198519     -6.197300      6.847267
  H      -7.002961     -7.339906      6.173771
  H      -5.426017     -5.429138      6.183852
  H      -6.708096     -3.671791      4.840126
  H      -8.276800     -4.850529      3.336562
  H      -8.354668     -6.213629      4.444094
  H     -10.838555     -5.386956      3.941428
  H     -12.741824     -4.285372      5.084486
  H     -12.322193     -2.687461      6.956585
  H      -9.978078     -2.219403      7.667566
  H      -8.082258     -3.343340      6.538837
  H      -3.083310     -5.106598      9.120559
  H      -4.072722     -5.879447      7.850401
  H      -4.719645     -4.509424      8.794154
  H      -4.036697     -3.551696      6.807583
  H      -1.781432     -3.478861      6.062326
  H      -0.323483     -5.389077      6.602614
  H      -1.494866     -6.014904      7.755579
  H      -0.266810     -5.913052      9.732733
  H       0.839133     -4.603789     11.526505
  H       1.247824     -2.159729     11.217769
  H       0.530616     -1.054914      9.099380
  H      -0.574493     -2.360053      7.321355
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.106719846467
  N      -3.238189     -3.536149      2.301811
  C      -2.829046     -4.504788      1.273859
  C      -2.429751     -5.838007      1.903263
  N      -3.417472     -6.227564      2.957122
  C      -4.677033     -6.779207      2.373446
  C      -5.838801     -6.570531      3.339095
  N      -5.782690     -5.190400      3.829613
  Mo     -3.954875     -4.437880      3.955709
  N      -2.756077     -5.199354      5.372552
  C      -1.971461     -6.372532      4.947585
  C      -2.804984     -7.162391      3.950428
  H      -1.725106     -7.052608      5.782150
  H      -0.999224     -6.088996      4.490513
  H      -3.634744     -7.652500      4.479190
  H      -2.208684     -7.937549      3.436649
  H      -6.777049     -6.776527      2.791914
  H      -5.787374     -7.310771      4.163239
  H      -4.872675     -6.223526      1.446811
  H      -4.546962     -7.847524      2.123016
  H      -1.983874     -4.158284      0.658926
  H      -3.664274     -4.662914      0.566918
  H      -1.458439     -5.727157      2.406641
  H      -2.343335     -6.648584      1.155931
  C      -0.005712     -2.512921      3.405512
  N      -1.451205     -2.568280      3.660641
  C      -2.430801     -2.339301      2.518924
  C      -1.718508     -1.757340      1.287446
  C      -2.653226     -1.393296      0.158741
  C      -3.799433     -0.613616      0.376817
  C      -4.647545     -0.275115     -0.678080
  C      -4.366952     -0.709315     -1.976578
  C      -3.229374     -1.484197     -2.208988
  C      -2.384776     -1.821277     -1.148606
  C      -7.173410     -6.455400      6.713477
  N      -6.468332     -5.283142      6.198496
  C      -6.776043     -4.791796      4.834770
  C      -8.208366     -5.097722      4.384302
  C      -9.321819     -4.400758      5.134992
  C     -10.648872     -4.619535      4.729533
  C     -11.713631     -3.991124      5.373716
  C     -11.471644     -3.124448      6.444018
  C     -10.158606     -2.899838      6.858188
  C      -9.092567     -3.531520      6.209561
  C      -3.800889     -4.969340      8.302791
  N      -3.271220     -3.939992      7.413533
  C      -2.213689     -4.387609      6.504485
  C      -1.084880     -5.070159      7.291976
  C      -0.474681     -4.225854      8.387335
  C      -0.071853     -4.833083      9.585344
  C       0.536321     -4.095844     10.604046
  C       0.752277     -2.726332     10.441234
  C       0.352649     -2.106963      9.253854
  C      -0.255167     -2.847964      8.239366
  H       0.359853     -3.195243      2.612362
  H       0.507346     -2.784655      4.340004
  H       0.311554     -1.492695      3.149803
  H      -1.641630     -3.543042      3.922219
  H      -3.130737     -1.570091      2.889283
  H      -0.954246     -2.452339      0.912715
  H      -1.176703     -0.857608      1.620118
  H      -4.033458     -0.266153      1.385004
  H      -5.534806      0.330786     -0.484216
  H      -5.031745     -0.444958     -2.800762
  H      -2.998223     -1.830322     -3.218342
  H      -1.498120     -2.432951     -1.335433
  H      -6.799344     -6.659888      7.727370
  H      -8.248669     -6.245243      6.800089
  H      -7.053788     -7.383004      6.117696
  H      -5.460533     -5.469485      6.205990
  H      -6.688807     -3.686616      4.869997
  H      -8.265899     -4.804090      3.322998
  H      -8.384549     -6.185195      4.404190
  H     -10.845065     -5.293695      3.891291
  H     -12.736421     -4.177090      5.039866
  H     -12.302236     -2.630737      6.951570
  H      -9.956005     -2.229354      7.695759
  H      -8.073128     -3.368525      6.561750
  H      -3.074057     -5.181807      9.100736
  H      -4.046144     -5.929797      7.802821
  H      -4.715406     -4.593191      8.778665
  H      -4.028123     -3.566017      6.830229
  H      -1.792592     -3.462651      6.070975
  H      -0.290376     -5.347117      6.580294
  H      -1.442777     -6.014140      7.730054
  H      -0.242959     -5.904498      9.720544
  H       0.837560     -4.593171     11.528200
  H       1.223550     -2.143651     11.234736
  H       0.509640     -1.035145      9.116984
  H      -0.570618     -2.342599      7.325034
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.108794923091
  N      -3.213604     -3.545192      2.324200
  C      -2.810980     -4.509534      1.289420
  C      -2.421332     -5.847081      1.913256
  N      -3.412024     -6.235821      2.964991
  C      -4.671351     -6.785215      2.379309
  C      -5.834744     -6.580336      3.344269
  N      -5.782953     -5.202107      3.837736
  Mo     -3.952384     -4.445963      3.963558
  N      -2.735054     -5.195386      5.365386
  C      -1.958476     -6.376727      4.948525
  C      -2.800432     -7.168928      3.959915
  H      -1.714974     -7.050908      5.788392
  H      -0.985586     -6.103694      4.486938
  H      -3.630520     -7.651268      4.495247
  H      -2.210316     -7.949636      3.447233
  H      -6.771432     -6.789683      2.795074
  H      -5.781926     -7.322017      4.166949
  H      -4.865280     -6.227338      1.453574
  H      -4.541726     -7.853138      2.126406
  H      -1.961699     -4.166605      0.678390
  H      -3.646306     -4.657013      0.580210
  H      -1.450959     -5.741233      2.419343
  H      -2.335957     -6.655742      1.163878
  C       0.015178     -2.454606      3.412562
  N      -1.426028     -2.557554      3.664359
  C      -2.413917     -2.340320      2.531586
  C      -1.718067     -1.761197      1.288750
  C      -2.668249     -1.410560      0.168839
  C      -3.809480     -0.625526      0.393911
  C      -4.673508     -0.299871     -0.652005
  C      -4.414075     -0.752178     -1.948715
  C      -3.281291     -1.531944     -2.188253
  C      -2.420890     -1.856254     -1.136706
  C      -7.223338     -6.510616      6.668541
  N      -6.502457     -5.332080      6.194388
  C      -6.778903     -4.805515      4.839125
  C      -8.212716     -5.069457      4.365955
  C      -9.318967     -4.365918      5.121564
  C     -10.645821     -4.543446      4.696002
  C     -11.703675     -3.907683      5.344300
  C     -11.454746     -3.074891      6.439634
  C     -10.141827     -2.891636      6.874093
  C      -9.082739     -3.530443      6.221159
  C      -3.787049     -5.038548      8.283039
  N      -3.266967     -3.976525      7.426981
  C      -2.205815     -4.386938      6.505582
  C      -1.055948     -5.052416      7.277030
  C      -0.460779     -4.206497      8.378962
  C      -0.058736     -4.812548      9.577614
  C       0.535216     -4.071290     10.601892
  C       0.737650     -2.699231     10.443875
  C       0.339136     -2.081059      9.255375
  C      -0.254534     -2.825963      8.235675
  H       0.405710     -3.115434      2.612728
  H       0.536554     -2.718788      4.344684
  H       0.300539     -1.421988      3.168258
  H      -1.598935     -3.531957      3.936607
  H      -3.118196     -1.573777      2.899890
  H      -0.952471     -2.452818      0.910324
  H      -1.179847     -0.854856      1.608978
  H      -4.026934     -0.263097      1.400599
  H      -5.556519      0.310474     -0.452739
  H      -5.091158     -0.497774     -2.765985
  H      -3.066259     -1.891734     -3.196390
  H      -1.538022     -2.471572     -1.329368
  H      -6.866042     -6.743958      7.682133
  H      -8.298167     -6.293841      6.745418
  H      -7.103448     -7.424041      6.051070
  H      -5.494605     -5.512073      6.226025
  H      -6.668083     -3.703208      4.900715
  H      -8.252727     -4.751966      3.310893
  H      -8.415000     -6.152711      4.359873
  H     -10.847466     -5.191093      3.838340
  H     -12.726384     -4.061470      4.994230
  H     -12.279914     -2.575737      6.950679
  H      -9.934227     -2.248245      7.731490
  H      -8.064293     -3.401528      6.589997
  H      -3.062297     -5.264437      9.079251
  H      -4.014539     -5.986855      7.751889
  H      -4.710531     -4.690139      8.762753
  H      -4.027550     -3.592073      6.855819
  H      -1.811534     -3.446595      6.080698
  H      -0.260113     -5.301463      6.556407
  H      -1.388724     -6.009669      7.705502
  H      -0.218846     -5.886087      9.709272
  H       0.836198     -4.567667     11.526638
  H       1.197993     -2.113790     11.241736
  H       0.486310     -1.007392      9.122155
  H      -0.568844     -2.322164      7.319937
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.110673050806
  N      -3.186905     -3.554466      2.345368
  C      -2.792422     -4.515264      1.304288
  C      -2.413646     -5.857811      1.922482
  N      -3.407251     -6.243696      2.972608
  C      -4.666427     -6.790829      2.385060
  C      -5.830558     -6.588360      3.349750
  N      -5.780614     -5.211935      3.846344
  Mo     -3.947615     -4.453635      3.970946
  N      -2.714998     -5.191420      5.358710
  C      -1.948073     -6.382169      4.951567
  C      -2.798305     -7.175168      3.970465
  H      -1.710132     -7.050675      5.797360
  H      -0.973526     -6.121244      4.487029
  H      -3.629953     -7.648422      4.511416
  H      -2.215070     -7.962666      3.460068
  H      -6.766496     -6.799579      2.799486
  H      -5.776998     -7.331781      4.170663
  H      -4.858506     -6.230625      1.460270
  H      -4.537208     -7.858210      2.129400
  H      -1.938979     -4.176769      0.696631
  H      -3.628173     -4.651261      0.593243
  H      -1.443430     -5.759084      2.429964
  H      -2.332073     -6.664664      1.170906
  C       0.037545     -2.400896      3.416706
  N      -1.398185     -2.548550      3.666181
  C      -2.394385     -2.342105      2.543390
  C      -1.716583     -1.764854      1.288952
  C      -2.683060     -1.427387      0.179181
  C      -3.818781     -0.636786      0.412598
  C      -4.699473     -0.323124     -0.622972
  C      -4.462392     -0.792941     -1.917728
  C      -3.334960     -1.577840     -2.165670
  C      -2.457971     -1.890279     -1.124330
  C      -7.267028     -6.560565      6.624033
  N      -6.531987     -5.375921      6.191351
  C      -6.778409     -4.816936      4.844537
  C      -8.212390     -5.039726      4.350327
  C      -9.312741     -4.330835      5.110027
  C     -10.637502     -4.467602      4.663566
  C     -11.689581     -3.825546      5.315020
  C     -11.436756     -3.027299      6.434949
  C     -10.125865     -2.884873      6.890343
  C      -9.072587     -3.529767      6.234098
  C      -3.775392     -5.116499      8.260108
  N      -3.267391     -4.019288      7.441354
  C      -2.201460     -4.387126      6.507872
  C      -1.028946     -5.032888      7.261975
  C      -0.449167     -4.184680      8.369936
  C      -0.049531     -4.788626      9.570228
  C       0.529364     -4.042796     10.599901
  C       0.719047     -2.668611     10.445410
  C       0.323370     -2.052582      9.254725
  C      -0.255244     -2.801953      8.229939
  H       0.449226     -3.039440      2.609143
  H       0.567709     -2.658687      4.345660
  H       0.292003     -1.357358      3.183980
  H      -1.554766     -3.522417      3.947870
  H      -3.103328     -1.579120      2.910961
  H      -0.949635     -2.452646      0.906174
  H      -1.181915     -0.852100      1.596633
  H      -4.018542     -0.259902      1.417693
  H      -5.577794      0.291851     -0.417455
  H      -5.152260     -0.547803     -2.727053
  H      -3.137040     -1.950754     -3.172512
  H      -1.579352     -2.509390     -1.323857
  H      -6.926165     -6.823541      7.635991
  H      -8.341232     -6.337354      6.692259
  H      -7.146372     -7.458243      5.984195
  H      -5.524961     -5.551388      6.246105
  H      -6.645319     -3.718409      4.931693
  H      -8.234347     -4.698796      3.302271
  H      -8.439536     -6.117718      4.317761
  H     -10.842306     -5.088197      3.786878
  H     -12.710703     -3.947534      4.948275
  H     -12.257445     -2.523528      6.948601
  H      -9.915786     -2.268968      7.767097
  H      -8.056384     -3.434818      6.619334
  H      -3.053493     -5.356603      9.054676
  H      -3.982353     -6.049842      7.694598
  H      -4.708773     -4.799473      8.742563
  H      -4.033355     -3.627742      6.882778
  H      -1.836559     -3.430718      6.093510
  H      -0.232934     -5.253158      6.532038
  H      -1.334215     -6.003122      7.681005
  H      -0.199283     -5.863928      9.699281
  H       0.828842     -4.537435     11.526035
  H       1.167801     -2.080014     11.247489
  H       0.461502     -0.977407      9.124279
  H      -0.566860     -2.300486      7.311836
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.112344534944
  N      -3.157658     -3.563594      2.363605
  C      -2.771746     -4.521549      1.317166
  C      -2.405494     -5.869596      1.930244
  N      -3.402865     -6.250709      2.978566
  C      -4.661987     -6.794483      2.388413
  C      -5.826640     -6.593058      3.352653
  N      -5.775860     -5.218737      3.853534
  Mo     -3.940587     -4.460079      3.976407
  N      -2.696901     -5.188402      5.352029
  C      -1.941410     -6.389921      4.956256
  C      -2.799290     -7.181530      3.980390
  H      -1.712452     -7.053347      5.808315
  H      -0.963725     -6.142909      4.491159
  H      -3.634172     -7.644412      4.525249
  H      -2.223486     -7.976822      3.473435
  H      -6.762465     -6.803578      2.801559
  H      -5.773867     -7.338904      4.171104
  H      -4.851450     -6.231248      1.464836
  H      -4.533798     -7.861212      2.129457
  H      -1.913568     -4.188453      0.713075
  H      -3.607503     -4.645615      0.603909
  H      -1.434985     -5.780022      2.438601
  H      -2.329773     -6.674560      1.176221
  C       0.061878     -2.352523      3.417286
  N      -1.367667     -2.541227      3.665098
  C      -2.372005     -2.344350      2.552740
  C      -1.713625     -1.767731      1.286834
  C      -2.697068     -1.442943      0.188607
  C      -3.826427     -0.646029      0.431385
  C      -4.724325     -0.343483     -0.592586
  C      -4.510962     -0.830730     -1.885024
  C      -3.389798     -1.621563     -2.142330
  C      -2.495613     -1.923029     -1.112457
  C      -7.304524     -6.603032      6.581746
  N      -6.557313     -5.413093      6.188078
  C      -6.775133     -4.825015      4.849370
  C      -8.207985     -5.010288      4.337202
  C      -9.303087     -4.297667      5.101207
  C     -10.624686     -4.395459      4.635611
  C     -11.671283     -3.747946      5.290490
  C     -11.415946     -2.983511      6.433264
  C     -10.108187     -2.880208      6.907796
  C      -9.060380     -3.530317      6.248025
  C      -3.764961     -5.202113      8.236905
  N      -3.272766     -4.069010      7.457453
  C      -2.201864     -4.389739      6.511689
  C      -1.005553     -5.012497      7.248097
  C      -0.441737     -4.161012      8.361302
  C      -0.047813     -4.761265      9.565120
  C       0.515022     -4.009990     10.599806
  C       0.694291     -2.634365     10.446474
  C       0.304878     -2.022082      9.251678
  C      -0.257642     -2.776825      8.222118
  H       0.490669     -2.969683      2.601954
  H       0.600579     -2.605022      4.342727
  H       0.287295     -1.299724      3.195707
  H      -1.509049     -3.514292      3.955255
  H      -3.085657     -1.585489      2.920675
  H      -0.945470     -2.451262      0.898786
  H      -1.182528     -0.848877      1.582376
  H      -4.007164     -0.254827      1.434653
  H      -5.597230      0.276750     -0.380117
  H      -5.214007     -0.594122     -2.685443
  H      -3.210104     -2.007503     -3.147639
  H      -1.621983     -2.546567     -1.319557
  H      -6.978222     -6.894138      7.590832
  H      -8.377964     -6.373635      6.643183
  H      -7.183229     -7.485067      5.921054
  H      -5.551904     -5.585937      6.264758
  H      -6.621656     -3.731010      4.960530
  H      -8.212863     -4.647855      3.296372
  H      -8.455464     -6.082889      4.280131
  H     -10.831530     -4.989433      3.741190
  H     -12.689997     -3.839321      4.908562
  H     -12.232419     -2.475714      6.949584
  H      -9.896703     -2.291040      7.802382
  H      -8.046984     -3.467872      6.647507
  H      -3.045359     -5.454948      9.029486
  H      -3.948610     -6.119153      7.637485
  H      -4.708642     -4.919398      8.720921
  H      -4.045428     -3.673363      6.911445
  H      -1.868863     -3.416747      6.109920
  H      -0.210416     -5.203697      6.508871
  H      -1.281229     -5.994954      7.658516
  H      -0.189085     -5.837766      9.693258
  H       0.810406     -4.501639     11.528800
  H       1.130704     -2.041865     11.252415
  H       0.435964     -0.945966      9.122110
  H      -0.563624     -2.278994      7.299958
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.113854649945
  N      -3.127284     -3.572923      2.379827
  C      -2.747880     -4.528104      1.329123
  C      -2.395021     -5.881702      1.937767
  N      -3.397654     -6.257820      2.983001
  C      -4.656305     -6.797580      2.388480
  C      -5.822373     -6.597258      3.351287
  N      -5.769560     -5.225523      3.858287
  Mo     -3.932742     -4.466850      3.980176
  N      -2.682356     -5.187773      5.346599
  C      -1.938557     -6.400320      4.963568
  C      -2.801816     -7.189019      3.989543
  H      -1.721270     -7.059369      5.821910
  H      -0.956437     -6.167355      4.500906
  H      -3.641335     -7.641787      4.535663
  H      -2.232536     -7.991843      3.486931
  H      -6.758012     -6.804932      2.798532
  H      -5.771862     -7.346549      4.166395
  H      -4.842183     -6.230382      1.466497
  H      -4.529149     -7.863454      2.125465
  H      -1.884033     -4.200408      0.729946
  H      -3.582117     -4.640858      0.612130
  H      -1.424594     -5.802090      2.447798
  H      -2.325123     -6.684367      1.180888
  C       0.085516     -2.307929      3.417552
  N      -1.337491     -2.535001      3.663568
  C      -2.349498     -2.346854      2.561476
  C      -1.710927     -1.768472      1.285410
  C      -2.711273     -1.456336      0.199364
  C      -3.834433     -0.653500      0.451514
  C      -4.749578     -0.362190     -0.560320
  C      -4.559811     -0.866629     -1.849865
  C      -3.444791     -1.663012     -2.116543
  C      -2.533315     -1.953376     -1.098682
  C      -7.337902     -6.642650      6.539481
  N      -6.579970     -5.448103      6.182813
  C      -6.770500     -4.832903      4.852271
  C      -8.201826     -4.982233      4.324732
  C      -9.290868     -4.265526      5.093624
  C     -10.608674     -4.323381      4.610885
  C     -11.648711     -3.669252      5.269708
  C     -11.390445     -2.938473      6.433677
  C     -10.086484     -2.875176      6.925346
  C      -9.045183     -3.531660      6.261626
  C      -3.755599     -5.293957      8.216544
  N      -3.282570     -4.125892      7.477123
  C      -2.208169     -4.396371      6.518051
  C      -0.986561     -4.992743      7.235497
  C      -0.437817     -4.136068      8.351637
  C      -0.051818     -4.729616      9.561167
  C       0.495398     -3.970780     10.598773
  C       0.667018     -2.594585     10.442209
  C       0.286262     -1.989092      9.241061
  C      -0.260565     -2.751347      8.208751
  H       0.528840     -2.904845      2.594951
  H       0.632036     -2.555994      4.339539
  H       0.283415     -1.247228      3.206852
  H      -1.464013     -3.507302      3.960828
  H      -3.068466     -1.593178      2.930785
  H      -0.940967     -2.446585      0.891309
  H      -1.184492     -0.843575      1.570462
  H      -3.996080     -0.248355      1.452554
  H      -5.617179      0.263001     -0.340867
  H      -5.276094     -0.638600     -2.640963
  H      -3.283245     -2.061792     -3.119905
  H      -1.664620     -2.581151     -1.313264
  H      -7.024613     -6.960269      7.544655
  H      -8.410559     -6.407551      6.595451
  H      -7.215801     -7.509439      5.859482
  H      -5.576616     -5.620116      6.280501
  H      -6.597478     -3.744241      4.986382
  H      -8.190517     -4.599848      3.291275
  H      -8.466747     -6.049258      4.244930
  H     -10.817843     -4.890573      3.699804
  H     -12.664560     -3.729091      4.874178
  H     -12.201867     -2.425632      6.952958
  H      -9.873171     -2.312485      7.836390
  H      -8.035120     -3.502293      6.673533
  H      -3.036497     -5.558595      9.005656
  H      -3.916003     -6.193533      7.585069
  H      -4.708487     -5.046532      8.702294
  H      -4.063112     -3.727826      6.944391
  H      -1.909995     -3.406625      6.130518
  H      -0.194309     -5.155131      6.486131
  H      -1.230469     -5.986198      7.639147
  H      -0.186747     -5.806616      9.691616
  H       0.784949     -4.457088     11.532386
  H       1.091516     -1.996448     11.250314
  H       0.412661     -0.912766      9.108795
  H      -0.558698     -2.259670      7.280510
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.115258955780
  N      -3.097194     -3.582644      2.394954
  C      -2.720726     -4.535326      1.341575
  C      -2.382231     -5.894305      1.946916
  N      -3.392033     -6.265595      2.987117
  C      -4.649666     -6.800665      2.386298
  C      -5.818411     -6.601705      3.346399
  N      -5.763045     -5.233056      3.861011
  Mo     -3.925450     -4.474323      3.982932
  N      -2.672075     -5.189644      5.343246
  C      -1.939859     -6.413083      4.973999
  C      -2.806168     -7.197982      3.999044
  H      -1.736252     -7.068221      5.838619
  H      -0.952385     -6.193879      4.516329
  H      -3.651453     -7.641085      4.544192
  H      -2.242196     -8.007823      3.501615
  H      -6.753429     -6.804934      2.790744
  H      -5.771440     -7.355203      4.157578
  H      -4.830780     -6.228787      1.466155
  H      -4.523587     -7.865579      2.118817
  H      -1.849778     -4.212876      0.749540
  H      -3.551154     -4.637980      0.618525
  H      -1.412959     -5.824822      2.460522
  H      -2.316779     -6.694394      1.187022
  C       0.106758     -2.266076      3.419375
  N      -1.309449     -2.529508      3.663100
  C      -2.328560     -2.349743      2.570656
  C      -1.708624     -1.767392      1.286393
  C      -2.724653     -1.467753      0.212028
  C      -3.842395     -0.659871      0.472405
  C      -4.773825     -0.380182     -0.527735
  C      -4.605882     -0.901303     -1.813713
  C      -3.496196     -1.702299     -2.088671
  C      -2.568374     -1.981152     -1.082382
  C      -7.370210     -6.679877      6.495772
  N      -6.601518     -5.482121      6.175171
  C      -6.765651     -4.841308      4.853505
  C      -8.195354     -4.954752      4.312479
  C      -9.276920     -4.233680      5.087683
  C     -10.590071     -4.248484      4.589233
  C     -11.622108     -3.586867      5.253253
  C     -11.360351     -2.891975      6.438215
  C     -10.061059     -2.871774      6.945653
  C      -9.027659     -3.535531      6.276826
  C      -3.744412     -5.394215      8.195974
  N      -3.294293     -4.190646      7.500295
  C      -2.219411     -4.406841      6.526447
  C      -0.970490     -4.973110      7.222077
  C      -0.436336     -4.109314      8.339033
  C      -0.058745     -4.693007      9.555837
  C       0.472530     -3.923925     10.594234
  C       0.636770     -2.547638     10.430641
  C       0.265371     -1.952133      9.221496
  C      -0.265436     -2.724594      8.188520
  H       0.563260     -2.843326      2.589980
  H       0.660280     -2.510514      4.338109
  H       0.278438     -1.198577      3.219680
  H      -1.421118     -3.501212      3.965974
  H      -3.053449     -1.602197      2.942023
  H      -0.936216     -2.439173      0.886062
  H      -1.188049     -0.836682      1.563350
  H      -3.986286     -0.241424      1.470739
  H      -5.636783      0.249229     -0.302093
  H      -5.334705     -0.682132     -2.595831
  H      -3.351399     -2.113526     -3.089580
  H      -1.703996     -2.612547     -1.303451
  H      -7.069553     -7.023005      7.496343
  H      -8.441946     -6.438705      6.546521
  H      -7.247278     -7.531619      5.797453
  H      -5.600833     -5.655162      6.293246
  H      -6.573435     -3.758742      5.009884
  H      -8.168572     -4.552523      3.286984
  H      -8.476781     -6.015625      4.209883
  H     -10.801971     -4.786839      3.661427
  H     -12.634445     -3.612620      4.845177
  H     -12.165577     -2.373322      6.961409
  H      -9.845359     -2.337316      7.873011
  H      -8.021817     -3.541776      6.700286
  H      -3.023195     -5.672538      8.978486
  H      -3.883141     -6.273140      7.531144
  H      -4.704657     -5.184123      8.685459
  H      -4.084034     -3.790512      6.983000
  H      -1.960063     -3.400205      6.155005
  H      -0.183770     -5.105158      6.460852
  H      -1.179477     -5.976814      7.619794
  H      -0.187655     -5.770092      9.691420
  H       0.755814     -4.402401     11.533810
  H       1.049118     -1.941705     11.239237
  H       0.387448     -0.876033      9.083401
  H      -0.554928     -2.241761      7.252677
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.116579362723
  N      -3.068039     -3.592893      2.409904
  C      -2.690650     -4.543496      1.355505
  C      -2.367639     -5.907717      1.958613
  N      -3.386514     -6.274437      2.991753
  C      -4.642635     -6.803788      2.382758
  C      -5.815099     -6.606498      3.339058
  N      -5.756783     -5.241515      3.862623
  Mo     -3.919002     -4.482777      3.985478
  N      -2.665790     -5.194343      5.342500
  C      -1.945816     -6.429035      4.988018
  C      -2.813142     -7.208983      4.009608
  H      -1.758559     -7.080521      5.859149
  H      -0.951969     -6.224218      4.537954
  H      -3.665355     -7.642551      4.551689
  H      -2.253625     -8.025525      3.518070
  H      -6.748991     -6.803982      2.779299
  H      -5.772737     -7.364843      4.145763
  H      -4.817693     -6.226493      1.464735
  H      -4.517912     -7.867670      2.110404
  H      -1.811046     -4.226130      0.773139
  H      -3.514848     -4.637260      0.623999
  H      -1.400793     -5.848489      2.477938
  H      -2.304892     -6.705001      1.195618
  C       0.125296     -2.226947      3.424266
  N      -1.283878     -2.524909      3.664981
  C      -2.309682     -2.353275      2.581221
  C      -1.707064     -1.764993      1.290622
  C      -2.737408     -1.477049      0.227312
  C      -3.850566     -0.665105      0.495034
  C      -4.797088     -0.396775     -0.493958
  C      -4.648907     -0.933294     -1.776089
  C      -3.543690     -1.737877     -2.058501
  C      -2.600726     -2.005451     -1.063236
  C      -7.400993     -6.715463      6.451577
  N      -6.621536     -5.515901      6.166086
  C      -6.760612     -4.850612      4.854279
  C      -8.188414     -4.927907      4.300945
  C      -9.262232     -4.202611      5.082853
  C     -10.568977     -4.171821      4.568499
  C     -11.592925     -3.502730      5.237644
  C     -11.329379     -2.846076      6.443772
  C     -10.036507     -2.871396      6.967187
  C      -9.011050     -3.542472      6.293386
  C      -3.732704     -5.496732      8.174480
  N      -3.304389     -4.259227      7.526193
  C      -2.233201     -4.421123      6.536254
  C      -0.955880     -4.954570      7.206923
  C      -0.434957     -4.081849      8.322302
  C      -0.066534     -4.652448      9.547927
  C       0.448895     -3.870491     10.584740
  C       0.606736     -2.494766     10.410097
  C       0.245669     -1.912514      9.191317
  C      -0.269264     -2.697784      8.160024
  H       0.594258     -2.784371      2.588265
  H       0.684951     -2.468850      4.339931
  H       0.272166     -1.153533      3.236282
  H      -1.380715     -3.496353      3.971870
  H      -3.040867     -1.612658      2.955290
  H      -0.931973     -2.429832      0.883754
  H      -1.193143     -0.828953      1.561991
  H      -3.978334     -0.234548      1.490470
  H      -5.656105      0.236023     -0.262729
  H      -5.389378     -0.722778     -2.549635
  H      -3.414020     -2.160564     -3.056739
  H      -1.739962     -2.639708     -1.290002
  H      -7.112431     -7.083366      7.446816
  H      -8.471608     -6.467776      6.497579
  H      -7.277402     -7.552010      5.735430
  H      -5.624080     -5.691571      6.303556
  H      -6.549716     -3.774710      5.032284
  H      -8.146297     -4.505700      3.284105
  H      -8.486338     -5.981750      4.174645
  H     -10.782279     -4.679197      3.623665
  H     -12.600331     -3.492461      4.816796
  H     -12.128281     -2.321523      6.970845
  H      -9.819624     -2.366987      7.910989
  H      -8.011090     -3.586118      6.728773
  H      -3.007014     -5.794170      8.945870
  H      -3.856992     -6.350689      7.474732
  H      -4.696741     -5.322034      8.671115
  H      -4.103571     -3.854629      7.027265
  H      -2.014494     -3.398818      6.181695
  H      -0.178124     -5.055302      6.431768
  H      -1.127713     -5.967275      7.599408
  H      -0.190429     -5.729042      9.691738
  H       0.725214     -4.338532     11.531643
  H       1.006999     -1.878976     11.217347
  H       0.364332     -0.837211      9.044145
  H      -0.549100     -2.226490      7.215147
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.117798520850
  N      -3.039163     -3.603212      2.423902
  C      -2.656750     -4.552102      1.370208
  C      -2.350515     -5.921397      1.972114
  N      -3.380371     -6.283835      2.996073
  C      -4.634435     -6.806266      2.377058
  C      -5.811471     -6.611057      3.328681
  N      -5.749935     -5.250368      3.862448
  Mo     -3.912526     -4.491637      3.986986
  N      -2.662656     -5.201485      5.343717
  C      -1.955794     -6.447926      5.004714
  C      -2.821975     -7.221615      4.020050
  H      -1.787509     -7.095975      5.882389
  H      -0.954516     -6.258281      4.565099
  H      -3.682212     -7.646215      4.556538
  H      -2.266011     -8.044289      3.534748
  H      -6.743711     -6.801685      2.763725
  H      -5.774662     -7.374846      4.130318
  H      -4.802161     -6.222702      1.461583
  H      -4.511405     -7.868998      2.099250
  H      -1.766802     -4.239638      0.800460
  H      -3.472066     -4.637999      0.627736
  H      -1.387422     -5.872498      2.499331
  H      -2.288554     -6.715687      1.206001
  C       0.141798     -2.189450      3.430853
  N      -1.259988     -2.520413      3.668103
  C      -2.292467     -2.356876      2.592204
  C      -1.707006     -1.760795      1.296575
  C      -2.751315     -1.484118      0.244449
  C      -3.860494     -0.669045      0.519479
  C      -4.821893     -0.412209     -0.458117
  C      -4.692681     -0.963345     -1.736141
  C      -3.591360     -1.770631     -2.026006
  C      -2.633474     -2.026762     -1.042014
  C      -7.428363     -6.749105      6.407012
  N      -6.638301     -5.549075      6.155117
  C      -6.754150     -4.860405      4.854259
  C      -8.179685     -4.901859      4.289985
  C      -9.246326     -4.173059      5.078389
  C     -10.544784     -4.096437      4.548014
  C     -11.561643     -3.421087      5.221711
  C     -11.299190     -2.803733      6.448570
  C     -10.014571     -2.874569      6.987977
  C      -8.996088     -3.552006      6.309874
  C      -3.723595     -5.590649      8.156996
  N      -3.311279     -4.325319      7.553683
  C      -2.248053     -4.438941      6.546928
  C      -0.944059     -4.939941      7.191918
  C      -0.433813     -4.056916      8.303198
  C      -0.079755     -4.611160      9.540303
  C       0.421091     -3.814587     10.573154
  C       0.579066     -2.440965     10.382428
  C       0.233610     -1.875186      9.151367
  C      -0.266742     -2.674946      8.124064
  H       0.622434     -2.726376      2.588016
  H       0.707129     -2.430102      4.343309
  H       0.265205     -1.110831      3.255636
  H      -1.341705     -3.492023      3.977493
  H      -3.030233     -1.624085      2.969780
  H      -0.929247     -2.418015      0.882385
  H      -1.200459     -0.819731      1.564231
  H      -3.972862     -0.227157      1.511863
  H      -5.677451      0.223207     -0.221284
  H      -5.444668     -0.761634     -2.500886
  H      -3.476230     -2.204215     -3.021360
  H      -1.775867     -2.663218     -1.274324
  H      -7.150724     -7.141126      7.396046
  H      -8.497623     -6.494476      6.449520
  H      -7.304821     -7.570137      5.673277
  H      -5.644440     -5.728690      6.310693
  H      -6.525316     -3.791583      5.053096
  H      -8.122659     -4.460006      3.282301
  H      -8.494028     -5.947797      4.139488
  H     -10.757211     -4.571851      3.586472
  H     -12.562560     -3.374784      4.787973
  H     -12.092436     -2.274082      6.979110
  H      -9.798595     -2.400928      7.947816
  H      -8.003567     -3.632524      6.757177
  H      -2.989977     -5.912341      8.911094
  H      -3.847563     -6.417618      7.425277
  H      -4.685466     -5.443150      8.667004
  H      -4.119056     -3.912240      7.076161
  H      -2.067572     -3.403611      6.208842
  H      -0.178175     -5.011691      6.401969
  H      -1.080144     -5.959502      7.580670
  H      -0.203874     -5.685999      9.696273
  H       0.686354     -4.269585     11.529537
  H       0.968255     -1.814005     11.186495
  H       0.354084     -0.801940      8.991148
  H      -0.532532     -2.217648      7.168062
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.118903413550
  N      -3.009607     -3.614216      2.434398
  C      -2.618898     -4.561735      1.382932
  C      -2.331167     -5.935952      1.984395
  N      -3.373284     -6.293921      2.997628
  C      -4.625338     -6.807677      2.367640
  C      -5.807187     -6.614450      3.314462
  N      -5.741482     -5.258730      3.859476
  Mo     -3.904503     -4.500798      3.985407
  N      -2.660701     -5.211575      5.344454
  C      -1.967406     -6.469578      5.020051
  C      -2.831129     -7.235834      4.026997
  H      -1.819379     -7.115007      5.903271
  H      -0.958092     -6.295124      4.593092
  H      -3.699765     -7.652693      4.555915
  H      -2.277963     -8.063667      3.547353
  H      -6.737602     -6.796900      2.743739
  H      -5.776759     -7.384245      4.110410
  H      -4.784818     -6.216840      1.455349
  H      -4.505001     -7.869152      2.083566
  H      -1.716976     -4.254349      0.828822
  H      -3.422808     -4.640004      0.627232
  H      -1.372842     -5.897640      2.521015
  H      -2.268669     -6.727221      1.215264
  C       0.158549     -2.155334      3.433374
  N      -1.235328     -2.517374      3.668092
  C      -2.275299     -2.361443      2.600407
  C      -1.707499     -1.756236      1.300492
  C      -2.766272     -1.490056      0.260565
  C      -3.870959     -0.671566      0.543679
  C      -4.847871     -0.426010     -0.421320
  C      -4.738829     -0.991930     -1.694776
  C      -3.641979     -1.802314     -1.992868
  C      -2.668530     -2.047185     -1.021363
  C      -7.451384     -6.778350      6.363112
  N      -6.649972     -5.579887      6.142011
  C      -6.744438     -4.869151      4.852974
  C      -8.167607     -4.875279      4.280531
  C      -9.226216     -4.143267      5.076566
  C     -10.515742     -4.021476      4.532928
  C     -11.525197     -3.340953      5.212481
  C     -11.264031     -2.763071      6.458634
  C      -9.988193     -2.878616      7.011150
  C      -8.977100     -3.561646      6.327510
  C      -3.713330     -5.681115      8.143720
  N      -3.317229     -4.393034      7.579410
  C      -2.263725     -4.460414      6.557051
  C      -0.934930     -4.927536      7.178433
  C      -0.437601     -4.033044      8.285554
  C      -0.103768     -4.568778      9.536135
  C       0.379504     -3.756315     10.564975
  C       0.540146     -2.385587     10.356320
  C       0.215706     -1.838302      9.111233
  C      -0.266981     -2.653821      8.087878
  H       0.648776     -2.670880      2.582599
  H       0.730384     -2.396512      4.341587
  H       0.260084     -1.072119      3.272204
  H      -1.301736     -3.489432      3.978549
  H      -3.019164     -1.636950      2.982860
  H      -0.927745     -2.405625      0.877770
  H      -1.208270     -0.810597      1.565525
  H      -3.967112     -0.218319      1.532702
  H      -5.699548      0.212261     -0.178275
  H      -5.502868     -0.798916     -2.449757
  H      -3.542394     -2.246983     -2.985002
  H      -1.814503     -2.686135     -1.259724
  H      -7.183089     -7.193702      7.345088
  H      -8.518844     -6.515555      6.404309
  H      -7.330052     -7.583976      5.612277
  H      -5.660047     -5.764990      6.313887
  H      -6.497926     -3.807762      5.071332
  H      -8.097334     -4.414966      3.282022
  H      -8.498770     -5.912498      4.106885
  H     -10.726972     -4.464957      3.555977
  H     -12.519131     -3.259244      4.768049
  H     -12.051268     -2.229080      6.993751
  H      -9.773184     -2.435871      7.985862
  H      -7.992239     -3.677978      6.784349
  H      -2.967367     -6.024977      8.875669
  H      -3.844907     -6.482771      7.385914
  H      -4.668556     -5.557087      8.672490
  H      -4.134005     -3.971975      7.125224
  H      -2.120308     -3.413923      6.235915
  H      -0.181387     -4.970247      6.374874
  H      -1.034586     -5.952806      7.563462
  H      -0.230060     -5.641245      9.705738
  H       0.629408     -4.196630     11.532303
  H       0.915882     -1.746483     11.157216
  H       0.339722     -0.767701      8.936639
  H      -0.515134     -2.211772      7.119792
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.119889511708
  N      -2.980128     -3.625129      2.441741
  C      -2.578354     -4.571561      1.393831
  C      -2.310133     -5.950351      1.995489
  N      -3.364952     -6.303721      2.997202
  C      -4.615083     -6.807669      2.355823
  C      -5.801741     -6.616665      3.297953
  N      -5.731286     -5.266487      3.854884
  Mo     -3.894921     -4.509349      3.981555
  N      -2.659628     -5.223084      5.345429
  C      -1.979559     -6.491710      5.034193
  C      -2.839143     -7.250154      4.031164
  H      -1.851902     -7.135611      5.921652
  H      -0.961999     -6.331493      4.621653
  H      -3.715867     -7.661372      4.550942
  H      -2.287445     -8.081753      3.556384
  H      -6.730193     -6.790146      2.721130
  H      -5.778140     -7.392911      4.087679
  H      -4.765852     -6.208627      1.447412
  H      -4.498073     -7.867695      2.064570
  H      -1.663398     -4.269100      0.858041
  H      -3.368616     -4.642424      0.623135
  H      -1.357239     -5.922600      2.542229
  H      -2.246119     -6.738825      1.223637
  C       0.174806     -2.122057      3.430595
  N      -1.210432     -2.514047      3.664274
  C      -2.259032     -2.365835      2.605697
  C      -1.709808     -1.750317      1.301971
  C      -2.783363     -1.494851      0.274926
  C      -3.883204     -0.672601      0.566111
  C      -4.875987     -0.438750     -0.385494
  C      -4.787834     -1.020313     -1.653528
  C      -3.695824     -1.834217     -1.959823
  C      -2.706460     -2.067410     -1.001611
  C      -7.468534     -6.803109      6.323472
  N      -6.655866     -5.607688      6.128839
  C      -6.731424     -4.876866      4.851510
  C      -8.152344     -4.849924      4.273872
  C      -9.202621     -4.113478      5.076855
  C     -10.483211     -3.950625      4.522759
  C     -11.485336     -3.264599      5.207522
  C     -11.225420     -2.721569      6.469508
  C      -9.958299     -2.877534      7.032219
  C      -8.954614     -3.566671      6.343652
  C      -3.703330     -5.769251      8.131978
  N      -3.322968     -4.461886      7.603120
  C      -2.279611     -4.484200      6.567578
  C      -0.928400     -4.918033      7.167409
  C      -0.445365     -4.012334      8.270921
  C      -0.137039     -4.528746      9.535885
  C       0.326596     -3.700284     10.561000
  C       0.492843     -2.333106     10.333933
  C       0.194184     -1.805093      9.074132
  C      -0.268726     -2.636544      8.054440
  H       0.672278     -2.614967      2.570475
  H       0.754685     -2.365224      4.333147
  H       0.255285     -1.034720      3.284821
  H      -1.260969     -3.486855      3.974488
  H      -3.008699     -1.650346      2.994474
  H      -0.928137     -2.391211      0.869952
  H      -1.218399     -0.800079      1.564932
  H      -3.962645     -0.207297      1.551085
  H      -5.723497      0.202709     -0.136314
  H      -5.564196     -0.836343     -2.398144
  H      -3.612395     -2.290620     -2.948125
  H      -1.856201     -2.709026     -1.246046
  H      -7.207198     -7.240163      7.297774
  H      -8.533926     -6.531752      6.366209
  H      -7.351696     -7.594066      5.556672
  H      -5.669882     -5.799015      6.314876
  H      -6.467916     -3.822941      5.087182
  H      -8.070855     -4.374771      3.283241
  H      -8.499912     -5.878512      4.081233
  H     -10.693034     -4.366163      3.533301
  H     -12.472301     -3.150801      4.754678
  H     -12.006651     -2.182954      7.008793
  H      -9.744233     -2.462055      8.019105
  H      -7.977197     -3.715213      6.807530
  H      -2.942740     -6.133674      8.838506
  H      -3.847414     -6.547075      7.352290
  H      -4.648825     -5.666455      8.682529
  H      -4.148409     -4.032733      7.173585
  H      -2.171326     -3.428289      6.263920
  H      -0.187137     -4.932625      6.351675
  H      -0.991962     -5.947932      7.548008
  H      -0.267683     -5.598332      9.719576
  H       0.557233     -4.125278     11.539911
  H       0.853567     -1.681803     11.131917
  H       0.323680     -0.737608      8.884952
  H      -0.496633     -2.210234      7.074156
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.120768695680
  N      -2.951973     -3.635100      2.449132
  C      -2.537051     -4.580183      1.405445
  C      -2.289056     -5.963373      2.007196
  N      -3.356841     -6.312327      2.996585
  C      -4.604835     -6.805483      2.342995
  C      -5.796656     -6.617207      3.279984
  N      -5.721459     -5.273196      3.849578
  Mo     -3.885731     -4.516785      3.977972
  N      -2.661647     -5.235681      5.348731
  C      -1.993235     -6.512948      5.048043
  C      -2.847044     -7.263769      4.034095
  H      -1.884005     -7.156743      5.938053
  H      -0.967914     -6.364654      4.650418
  H      -3.731181     -7.671883      4.543492
  H      -2.295153     -8.097430      3.563169
  H      -6.722674     -6.781056      2.696291
  H      -5.780697     -7.400430      4.062881
  H      -4.746208     -6.197170      1.439257
  H      -4.491416     -7.863717      2.043415
  H      -1.608508     -4.282082      0.890406
  H      -3.311766     -4.643435      0.618492
  H      -1.342124     -5.946262      2.564532
  H      -2.222711     -6.749134      1.232780
  C       0.189366     -2.089042      3.428120
  N      -1.186655     -2.510137      3.661150
  C      -2.244189     -2.369423      2.611943
  C      -1.712964     -1.742709      1.305393
  C      -2.799886     -1.498048      0.290218
  C      -3.895039     -0.671833      0.587824
  C      -4.902378     -0.449793     -0.351246
  C      -4.833548     -1.047376     -1.613024
  C      -3.746141     -1.865013     -1.925868
  C      -2.742199     -2.086442     -0.980114
  C      -7.483501     -6.823502      6.288681
  N      -6.659992     -5.632234      6.116103
  C      -6.718441     -4.883772      4.849658
  C      -8.137033     -4.827833      4.268561
  C      -9.179370     -4.086484      5.077462
  C     -10.451383     -3.887290      4.515331
  C     -11.446291     -3.195462      5.204662
  C     -11.187335     -2.682507      6.479412
  C      -9.928629     -2.874354      7.049929
  C      -8.932271     -3.569734      6.356906
  C      -3.697065     -5.857894      8.118539
  N      -3.329469     -4.532850      7.627209
  C      -2.296832     -4.510301      6.580695
  C      -0.925392     -4.912707      7.159529
  C      -0.453946     -3.994590      8.256880
  C      -0.173968     -4.488276      9.537230
  C       0.272338     -3.641971     10.555424
  C       0.449299     -2.279976     10.305722
  C       0.178996     -1.774735      9.030260
  C      -0.266525     -2.624010      8.017504
  H       0.692235     -2.557943      2.557630
  H       0.778163     -2.335709      4.323885
  H       0.249440     -0.998038      3.299419
  H      -1.221197     -3.483910      3.969584
  H      -2.999496     -1.663500      3.007891
  H      -0.928638     -2.374302      0.864580
  H      -1.230242     -0.787799      1.567272
  H      -3.958999     -0.194132      1.568064
  H      -5.745919      0.195031     -0.097297
  H      -5.621179     -0.872575     -2.347967
  H      -3.677709     -2.333397     -2.909722
  H      -1.895444     -2.730709     -1.229498
  H      -7.227339     -7.279995      7.255319
  H      -8.546715     -6.543718      6.334865
  H      -7.372669     -7.601237      5.507761
  H      -5.677968     -5.829834      6.314924
  H      -6.439593     -3.837044      5.100581
  H      -8.046247     -4.341514      3.284264
  H      -8.499070     -5.848765      4.061662
  H     -10.659729     -4.279064      3.515933
  H     -12.426585     -3.053164      4.745422
  H     -11.962675     -2.139132      7.022420
  H      -9.715404     -2.482440      8.046619
  H      -7.961864     -3.746942      6.825609
  H      -2.920861     -6.246115      8.794796
  H      -3.859457     -6.609351      7.317066
  H      -4.629793     -5.774962      8.693690
  H      -4.162323     -4.092912      7.224687
  H      -2.221801     -3.446519      6.295017
  H      -0.197336     -4.903619      6.331914
  H      -0.955357     -5.945252      7.537261
  H      -0.312774     -5.553641      9.738409
  H       0.481487     -4.048864     11.546782
  H       0.796947     -1.615135     11.098342
  H       0.317752     -0.711701      8.823325
  H      -0.473042     -2.216549      7.024275
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.121565014475
  N      -2.925536     -3.645188      2.459077
  C      -2.496054     -4.588262      1.419716
  C      -2.268572     -5.975838      2.020876
  N      -3.349477     -6.320809      2.997263
  C      -4.594890     -6.802535      2.330447
  C      -5.792453     -6.617421      3.261451
  N      -5.713003     -5.280015      3.844220
  Mo     -3.877711     -4.524593      3.976687
  N      -2.667503     -5.250379      5.355864
  C      -2.008822     -6.534241      5.062933
  C      -2.855546     -7.277785      4.037513
  H      -1.915552     -7.179136      5.954125
  H      -0.976562     -6.395474      4.679734
  H      -3.746600     -7.684728      4.535516
  H      -2.302094     -8.112165      3.569682
  H      -6.715372     -6.771241      2.669974
  H      -5.785127     -7.407995      4.037049
  H      -4.726110     -6.184180      1.432016
  H      -4.484909     -7.858602      2.021595
  H      -1.553862     -4.293720      0.927347
  H      -3.253805     -4.643506      0.615872
  H      -1.327996     -5.969398      2.589025
  H      -2.199278     -6.758876      1.243945
  C       0.202445     -2.059124      3.430571
  N      -1.164251     -2.507968      3.662433
  C      -2.230311     -2.373675      2.622265
  C      -1.716164     -1.735107      1.313961
  C      -2.815058     -1.499139      0.310051
  C      -3.905075     -0.668515      0.614071
  C      -4.925685     -0.455962     -0.312831
  C      -4.875272     -1.067698     -1.568687
  C      -3.792862     -1.889503     -1.888068
  C      -2.775625     -2.101494     -0.954422
  C      -7.498103     -6.841634      6.258013
  N      -6.664745     -5.654965      6.103736
  C      -6.707620     -4.891239      4.846939
  C      -8.123720     -4.810583      4.262639
  C      -9.159126     -4.063576      5.075465
  C     -10.422620     -3.832206      4.506282
  C     -11.410687     -3.133810      5.198754
  C     -11.153047     -2.646270      6.483784
  C      -9.902772     -2.869952      7.061165
  C      -8.913345     -3.572061      6.364966
  C      -3.697177     -5.947975      8.099867
  N      -3.335889     -4.605935      7.653325
  C      -2.314829     -4.539115      6.597517
  C      -0.925232     -4.912285      7.155714
  C      -0.460314     -3.978125      8.241425
  C      -0.208799     -4.442516      9.538381
  C       0.225186     -3.574386     10.543425
  C       0.417907     -2.220213     10.263617
  C       0.175737     -1.744330      8.971354
  C      -0.257465     -2.615401      7.971820
  H       0.709185     -2.503268      2.549334
  H       0.800255     -2.310811      4.318876
  H       0.243140     -0.965006      3.320434
  H      -1.183379     -3.482917      3.967447
  H      -2.990948     -1.677520      3.025868
  H      -0.929067     -2.357052      0.864386
  H      -1.241945     -0.776065      1.576103
  H      -3.954238     -0.179845      1.589833
  H      -5.764980      0.192535     -0.054175
  H      -5.673141     -0.900302     -2.294271
  H      -3.738786     -2.368411     -2.867764
  H      -1.932691     -2.748666     -1.208971
  H      -7.246019     -7.315027      7.217503
  H      -8.559260     -6.554250      6.308323
  H      -7.393518     -7.607953      5.465134
  H      -5.686578     -5.858465      6.314475
  H      -6.415616     -3.851248      5.111427
  H      -8.024578     -4.316541      3.283131
  H      -8.497956     -5.825148      4.045758
  H     -10.629037     -4.204156      3.498954
  H     -12.384381     -2.966186      4.734024
  H     -11.922886     -2.097632      7.029351
  H      -9.690799     -2.497874      8.065719
  H      -7.949783     -3.774785      6.837434
  H      -2.905851     -6.368076      8.738507
  H      -3.885755     -6.665887      7.273679
  H      -4.613838     -5.884012      8.702564
  H      -4.173994     -4.150208      7.281469
  H      -2.270371     -3.468939      6.329624
  H      -0.211574     -4.886854      6.316026
  H      -0.925797     -5.944709      7.534970
  H      -0.359611     -5.501488      9.763127
  H       0.412689     -3.957965     11.548326
  H       0.756451     -1.538882     11.046130
  H       0.327471     -0.687893      8.740989
  H      -0.443189     -2.232448      6.964610
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.122286962779
  N      -2.900109     -3.656260      2.471852
  C      -2.455058     -4.596788      1.436993
  C      -2.248546     -5.988773      2.036785
  N      -3.342874     -6.329805      2.999391
  C      -4.585041     -6.799683      2.318273
  C      -5.789155     -6.617328      3.241986
  N      -5.706171     -5.286601      3.837809
  Mo     -3.870823     -4.533400      3.977688
  N      -2.677460     -5.267471      5.366482
  C      -2.026387     -6.556095      5.079191
  C      -2.865146     -7.292666      4.042013
  H      -1.947081     -7.202795      5.970730
  H      -0.988049     -6.424846      4.709507
  H      -3.762990     -7.699229      4.527850
  H      -2.309325     -8.127103      3.577090
  H      -6.708209     -6.760924      2.641819
  H      -5.791690     -7.415165      4.010215
  H      -4.705186     -6.171252      1.425308
  H      -4.478237     -7.853392      2.000004
  H      -1.499266     -4.305465      0.968909
  H      -3.194593     -4.643370      0.615876
  H      -1.314783     -5.993033      2.616017
  H      -2.175869     -6.769181      1.257510
  C       0.215648     -2.035372      3.439063
  N      -1.142166     -2.509857      3.668771
  C      -2.215859     -2.379983      2.637063
  C      -1.717869     -1.729475      1.327809
  C      -2.828243     -1.498633      0.335725
  C      -3.911627     -0.662389      0.647794
  C      -4.945112     -0.455658     -0.266117
  C      -4.914229     -1.079090     -1.516826
  C      -3.838363     -1.906332     -1.844329
  C      -2.808207     -2.112522     -0.923626
  C      -7.514444     -6.857255      6.228373
  N      -6.671969     -5.675553      6.089806
  C      -6.700045     -4.898818      4.841457
  C      -8.113292     -4.797060      4.253225
  C      -9.142600     -4.044748      5.069028
  C     -10.397250     -3.782755      4.493485
  C     -11.378632     -3.078122      5.189104
  C     -11.122844     -2.615090      6.483610
  C      -9.881366     -2.869228      7.067255
  C      -8.898669     -3.577494      6.367822
  C      -3.699336     -6.037105      8.080027
  N      -3.341685     -4.679600      7.681616
  C      -2.333852     -4.569860      6.616979
  C      -0.927844     -4.915465      7.154690
  C      -0.464867     -3.961101      8.222752
  C      -0.240840     -4.389106      9.536978
  C       0.185681     -3.495205     10.522394
  C       0.397801     -2.151960     10.205405
  C       0.182246     -1.712399      8.895781
  C      -0.243473     -2.609164      7.915913
  H       0.724937     -2.455036      2.547385
  H       0.821931     -2.293421      4.319688
  H       0.238571     -0.938805      3.348345
  H      -1.147046     -3.486172      3.969137
  H      -2.981097     -1.693141      3.048428
  H      -0.929103     -2.342283      0.868653
  H      -1.250567     -0.767390      1.591189
  H      -3.945054     -0.164663      1.619710
  H      -5.778983      0.197412     -0.001504
  H      -5.722008     -0.916292     -2.232422
  H      -3.799591     -2.393941     -2.820457
  H      -1.970370     -2.763635     -1.184684
  H      -7.266548     -7.345124      7.181668
  H      -8.573697     -6.562988      6.282002
  H      -7.415350     -7.614102      5.425749
  H      -5.697787     -5.884536      6.312237
  H      -6.397294     -3.865030      5.118416
  H      -8.005977     -4.296965      3.277807
  H      -8.497600     -5.806206      4.028403
  H     -10.601288     -4.135702      3.478883
  H     -12.345514     -2.886270      4.719553
  H     -11.887439     -2.061566      7.031623
  H      -9.671210     -2.516254      8.079061
  H      -7.942080     -3.804845      6.843396
  H      -2.892416     -6.491668      8.674034
  H      -3.919098     -6.716627      7.229186
  H      -4.596694     -5.993299      8.712856
  H      -4.184146     -4.206613      7.343699
  H      -2.317355     -3.494890      6.365721
  H      -0.229450     -4.880950      6.302732
  H      -0.903226     -5.945159      7.540549
  H      -0.406771     -5.439050      9.791285
  H       0.352214     -3.849945     11.541479
  H       0.730951     -1.451191     10.972927
  H       0.349450     -0.665012      8.636587
  H      -0.409672     -2.256416      6.894172
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5754.645286427661
  N      -2.876239     -3.668033      2.489066
  C      -2.415088     -4.604942      1.458217
  C      -2.229180     -6.001659      2.054751
  N      -3.336820     -6.339569      3.002930
  C      -4.574954     -6.797561      2.306529
  C      -5.786427     -6.617980      3.221712
  N      -5.701210     -5.293945      3.830716
  Mo     -3.865464     -4.544226      3.981979
  N      -2.691176     -5.288069      5.380412
  C      -2.045192     -6.579681      5.096544
  C      -2.875380     -7.309026      4.047133
  H      -1.977921     -7.229079      5.987410
  H      -1.001747     -6.453654      4.739230
  H      -3.779915     -7.715714      4.520207
  H      -2.316667     -8.142925      3.584699
  H      -6.700902     -6.751407      2.612141
  H      -5.799579     -7.423084      3.982337
  H      -4.683629     -6.159283      1.419085
  H      -4.470640     -7.848717      1.978827
  H      -1.446303     -4.316342      1.015120
  H      -3.135837     -4.641836      0.620065
  H      -1.302455     -6.016694      2.644932
  H      -2.152878     -6.778974      1.272735
  C       0.228496     -2.018275      3.456376
  N      -1.121003     -2.516638      3.682551
  C      -2.201432     -2.388134      2.658886
  C      -1.718922     -1.724516      1.349895
  C      -2.840829     -1.495276      0.370761
  C      -3.916306     -0.652727      0.693030
  C      -4.962765     -0.448614     -0.206650
  C      -4.952836     -1.081176     -1.453093
  C      -3.884843     -1.914538     -1.790825
  C      -2.841629     -2.118090     -0.884316
  C      -7.533181     -6.874203      6.197156
  N      -6.682629     -5.697194      6.073759
  C      -6.696419     -4.908174      4.833463
  C      -8.106228     -4.787805      4.239586
  C      -9.131198     -4.029784      5.055838
  C     -10.375416     -3.738046      4.471970
  C     -11.351505     -3.027008      5.168560
  C     -11.100651     -2.587411      6.472193
  C      -9.869526     -2.870978      7.064088
  C      -8.892126     -3.585471      6.363642
  C      -3.699636     -6.119385      8.069032
  N      -3.347250     -4.749717      7.711668
  C      -2.353934     -4.602337      6.637958
  C      -0.933298     -4.923065      7.155446
  C      -0.465906     -3.943935      8.198053
  C      -0.269997     -4.326997      9.530302
  C       0.156074     -3.403930     10.488606
  C       0.395155     -2.076641     10.126144
  C       0.206651     -1.681830      8.798298
  C      -0.218499     -2.607649      7.845498
  H       0.739361     -2.413444      2.554556
  H       0.842600     -2.284216      4.329134
  H       0.235029     -0.919864      3.386297
  H      -1.112821     -3.494701      3.976474
  H      -2.970533     -1.710346      3.078569
  H      -0.929805     -2.328331      0.879522
  H      -1.256948     -0.760524      1.615843
  H      -3.932812     -0.147990      1.661817
  H      -5.790198      0.209485      0.065630
  H      -5.770635     -0.920528     -2.157726
  H      -3.862545     -2.408983     -2.764041
  H      -2.010023     -2.773846     -1.153482
  H      -7.290069     -7.375251      7.144870
  H      -8.590815     -6.574052      6.252795
  H      -7.438001     -7.622537      5.386031
  H      -5.712423     -5.911093      6.307673
  H      -6.385447     -3.880136      5.122822
  H      -7.989467     -4.283107      3.267771
  H      -8.499012     -5.792155      4.007724
  H     -10.574826     -4.072727      3.450294
  H     -12.310341     -2.811704      4.692697
  H     -11.861193     -2.028897      7.020826
  H      -9.663569     -2.536101      8.082891
  H      -7.943718     -3.836439      6.843820
  H      -2.876903     -6.600614      8.618908
  H      -3.948454     -6.764759      7.199610
  H      -4.576639     -6.096200      8.730894
  H      -4.194295     -4.263320      7.406747
  H      -2.362276     -3.524376      6.400043
  H      -0.250905     -4.889196      6.290814
  H      -0.889043     -5.947104      7.554576
  H      -0.457734     -5.363694      9.821043
  H       0.300856     -3.723229     11.522633
  H       0.728311     -1.353789     10.872927
  H       0.395089     -0.647452      8.503773
  H      -0.364338     -2.291632      6.808396
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123393729877
  N      -2.852583     -3.678617      2.498091
  C      -2.378717     -4.613292      1.471216
  C      -2.211033     -6.013724      2.065356
  N      -3.328584     -6.347516      3.003142
  C      -4.564240     -6.796038      2.296184
  C      -5.780627     -6.617837      3.205645
  N      -5.692454     -5.299142      3.824531
  Mo     -3.856308     -4.551901      3.981769
  N      -2.697264     -5.303125      5.387441
  C      -2.054996     -6.596768      5.106423
  C      -2.878971     -7.321362      4.048721
  H      -1.996176     -7.247630      5.997117
  H      -1.007927     -6.474759      4.758049
  H      -3.788114     -7.728300      4.512593
  H      -2.317956     -8.154880      3.588363
  H      -6.692015     -6.743017      2.589602
  H      -5.801832     -7.428401      3.960387
  H      -4.664472     -6.150096      1.413287
  H      -4.462465     -7.845192      1.961071
  H      -1.399107     -4.328006      1.049579
  H      -3.083200     -4.641853      0.619001
  H      -1.289534     -6.038351      2.663280
  H      -2.133435     -6.788982      1.281424
  C       0.243029     -1.998886      3.456345
  N      -1.097493     -2.520215      3.682103
  C      -2.186773     -2.395011      2.668547
  C      -1.723300     -1.720828      1.357552
  C      -2.858816     -1.497833      0.392994
  C      -3.927392     -0.650289      0.724971
  C      -4.988889     -0.453636     -0.158687
  C      -5.001048     -1.098989     -1.398530
  C      -3.939976     -1.937217     -1.746017
  C      -2.881617     -2.133249     -0.855511
  C      -7.542269     -6.884055      6.174051
  N      -6.684352     -5.711861      6.061712
  C      -6.686879     -4.913522      4.827835
  C      -8.094583     -4.776261      4.231881
  C      -9.111843     -4.008506      5.048891
  C     -10.347652     -3.690365      4.460941
  C     -11.315235     -2.969167      5.159023
  C     -11.063885     -2.545658      6.467921
  C      -9.840930     -2.855100      7.063748
  C      -8.872081     -3.579657      6.361831
  C      -3.683651     -6.203209      8.049576
  N      -3.344403     -4.820584      7.734084
  C      -2.367693     -4.629073      6.652088
  C      -0.932362     -4.919928      7.149421
  C      -0.473589     -3.927301      8.182252
  C      -0.314876     -4.282348      9.526707
  C       0.091649     -3.341640     10.475106
  C       0.350342     -2.024716     10.090794
  C       0.200029     -1.657226      8.750272
  C      -0.207683     -2.600716      7.807039
  H       0.753179     -2.371209      2.544532
  H       0.866683     -2.270890      4.320355
  H       0.233346     -0.899361      3.404898
  H      -1.075855     -3.499386      3.971173
  H      -2.958877     -1.725646      3.096746
  H      -0.934079     -2.315679      0.876014
  H      -1.267509     -0.753655      1.622770
  H      -3.926224     -0.135864      1.688840
  H      -5.810675      0.208490      0.120865
  H      -5.830537     -0.944351     -2.090758
  H      -3.935083     -2.441420     -2.714480
  H      -2.055605     -2.792865     -1.132316
  H      -7.302028     -7.396174      7.116602
  H      -8.598238     -6.578285      6.233203
  H      -7.452248     -7.625360      5.355844
  H      -5.717670     -5.929981      6.305048
  H      -6.367435     -3.890652      5.126500
  H      -7.970948     -4.271027      3.261338
  H      -8.497201     -5.776323      3.998050
  H     -10.546688     -4.012467      3.435165
  H     -12.267737     -2.733172      4.680231
  H     -11.817803     -1.979094      7.017497
  H      -9.634813     -2.532336      8.086433
  H      -7.929754     -3.850857      6.843253
  H      -2.843010     -6.704234      8.552949
  H      -3.958707     -6.814921      7.163684
  H      -4.538948     -6.207603      8.739719
  H      -4.198677     -4.327332      7.463146
  H      -2.405823     -3.548484      6.430227
  H      -0.262971     -4.872007      6.275544
  H      -0.862901     -5.942262      7.549530
  H      -0.520171     -5.310241      9.836180
  H       0.203476     -3.637828     11.518929
  H       0.668593     -1.288199     10.830643
  H       0.403825     -0.630755      8.438769
  H      -0.326388     -2.307533      6.759483
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123797486841
  N      -2.828922     -3.690284      2.504201
  C      -2.343786     -4.623611      1.481822
  C      -2.192928     -6.026960      2.073966
  N      -3.318707     -6.355614      3.003612
  C      -4.552254     -6.796539      2.288023
  C      -5.772871     -6.617571      3.191788
  N      -5.681764     -5.302794      3.817722
  Mo     -3.844912     -4.559053      3.981207
  N      -2.703311     -5.317695      5.395209
  C      -2.061797     -6.612066      5.116007
  C      -2.879559     -7.332872      4.050979
  H      -2.009334     -7.264566      6.005935
  H      -1.012110     -6.491546      4.774978
  H      -3.792887     -7.739906      4.506450
  H      -2.316232     -8.166091      3.592917
  H      -6.681424     -6.735632      2.570085
  H      -5.802066     -7.432030      3.942210
  H      -4.645196     -6.145541      1.408012
  H      -4.452752     -7.844391      1.948045
  H      -1.354715     -4.341926      1.079388
  H      -3.033278     -4.644461      0.617101
  H      -1.275572     -6.060863      2.677732
  H      -2.115899     -6.800869      1.288687
  C       0.260719     -1.985082      3.447290
  N      -1.070964     -2.527282      3.675528
  C      -2.170796     -2.403491      2.674798
  C      -1.729118     -1.718132      1.361627
  C      -2.880640     -1.499226      0.415510
  C      -3.940157     -0.645552      0.760544
  C      -5.018802     -0.454603     -0.103437
  C      -5.057333     -1.111913     -1.336446
  C      -4.005288     -1.955969     -1.697119
  C      -2.929682     -2.146255     -0.826224
  C      -7.546500     -6.889039      6.155102
  N      -6.682403     -5.721166      6.050119
  C      -6.676212     -4.916814      4.820543
  C      -8.081902     -4.767739      4.221731
  C      -9.093184     -3.989774      5.036448
  C     -10.318988     -3.646554      4.441808
  C     -11.279799     -2.915130      5.138710
  C     -11.031403     -2.506318      6.452816
  C      -9.818185     -2.840407      7.055258
  C      -8.856172     -3.575087      6.354604
  C      -3.668078     -6.275443      8.038758
  N      -3.341798     -4.883247      7.755035
  C      -2.381309     -4.653040      6.665734
  C      -0.933483     -4.915561      7.145663
  C      -0.482017     -3.911184      8.169889
  C      -0.361143     -4.242246      9.524165
  C       0.030894     -3.288326     10.464672
  C       0.311734     -1.981366     10.063311
  C       0.197622     -1.636698      8.713093
  C      -0.195549     -2.593817      7.777149
  H       0.766778     -2.335315      2.524604
  H       0.895521     -2.264140      4.300813
  H       0.236340     -0.884973      3.414896
  H      -1.036406     -3.507715      3.958328
  H      -2.944161     -1.742215      3.113842
  H      -0.942365     -2.304370      0.865491
  H      -1.277526     -0.748664      1.625856
  H      -3.917857     -0.122057      1.719299
  H      -5.833215      0.212344      0.186020
  H      -5.900118     -0.961848     -2.013444
  H      -4.021034     -2.469229     -2.660700
  H      -2.110848     -2.810330     -1.113396
  H      -7.308137     -7.409374      7.093636
  H      -8.601028     -6.578583      6.217469
  H      -7.461226     -7.625513      5.331934
  H      -5.718748     -5.942451      6.301645
  H      -6.351123     -3.897588      5.125652
  H      -7.951685     -4.264665      3.251018
  H      -8.492284     -5.764737      3.988124
  H     -10.515240     -3.956868      3.411884
  H     -12.224642     -2.659485      4.654860
  H     -11.780080     -1.931675      7.001171
  H      -9.614513     -2.528605      8.081817
  H      -7.921155     -3.864948      6.839520
  H      -2.809456     -6.789280      8.497052
  H      -3.970747     -6.860574      7.144197
  H      -4.499048     -6.303910      8.757477
  H      -4.203120     -4.387094      7.514454
  H      -2.447877     -3.571094      6.458167
  H      -0.276023     -4.856586      6.263774
  H      -0.842565     -5.935633      7.547637
  H      -0.585479     -5.261667      9.847933
  H       0.112468     -3.565455     11.516127
  H       0.618595     -1.234421     10.797488
  H       0.418027     -0.617754      8.388443
  H      -0.289541     -2.318979      6.721978
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124088916690
  N      -2.818419     -3.698850      2.491610
  C      -2.334484     -4.636405      1.474576
  C      -2.183599     -6.036593      2.069442
  N      -3.304987     -6.355284      3.007806
  C      -4.540250     -6.802533      2.297751
  C      -5.759282     -6.611797      3.198912
  N      -5.666962     -5.290675      3.814152
  Mo     -3.827562     -4.554719      3.981258
  N      -2.709171     -5.317600      5.407502
  C      -2.051922     -6.606701      5.125083
  C      -2.865920     -7.329503      4.059850
  H      -1.994302     -7.260899      6.011368
  H      -1.005676     -6.473958      4.780434
  H      -3.780648     -7.734638      4.514516
  H      -2.301889     -8.163590      3.604509
  H      -6.668285     -6.732315      2.578527
  H      -5.792334     -7.420514      3.955605
  H      -4.636629     -6.163035      1.409521
  H      -4.440507     -7.853636      1.968906
  H      -1.345873     -4.357072      1.067564
  H      -3.025196     -4.656889      0.610093
  H      -1.261442     -6.074021      2.665760
  H      -2.118453     -6.814135      1.287050
  C       0.283314     -1.991568      3.385367
  N      -1.042562     -2.541819      3.635369
  C      -2.157710     -2.411274      2.658563
  C      -1.739823     -1.720103      1.340804
  C      -2.913149     -1.493880      0.423879
  C      -3.956460     -0.630062      0.792255
  C      -5.056350     -0.435250     -0.043478
  C      -5.132524     -1.097581     -1.272159
  C      -4.096257     -1.950459     -1.656875
  C      -2.999452     -2.144711     -0.813825
  C      -7.518617     -6.868975      6.167858
  N      -6.661180     -5.696945      6.048387
  C      -6.667385     -4.904887      4.809880
  C      -8.072789     -4.779675      4.202240
  C      -9.097039     -3.997453      4.994738
  C     -10.308851     -3.650936      4.374814
  C     -11.282863     -2.917249      5.051031
  C     -11.062668     -2.509304      6.369893
  C      -9.863362     -2.847118      6.998152
  C      -8.888355     -3.583946      6.318588
  C      -3.674964     -6.245642      8.098631
  N      -3.349343     -4.861629      7.771010
  C      -2.390777     -4.643790      6.674693
  C      -0.942835     -4.906867      7.156859
  C      -0.474109     -3.908880      8.181975
  C      -0.377414     -4.257225      9.535681
  C       0.048186     -3.328824     10.490118
  C       0.367707     -2.024426     10.104850
  C       0.261276     -1.658959      8.758851
  C      -0.152535     -2.593242      7.807956
  H       0.770703     -2.332009      2.449171
  H       0.935487     -2.278227      4.223166
  H       0.252350     -0.891409      3.365496
  H      -0.999905     -3.523378      3.908001
  H      -2.922684     -1.752326      3.116751
  H      -0.967530     -2.305254      0.819857
  H      -1.279812     -0.753100      1.599964
  H      -3.903609     -0.102632      1.747614
  H      -5.857664      0.239170      0.264267
  H      -5.991536     -0.944068     -1.927419
  H      -4.140491     -2.467024     -2.617683
  H      -2.192404     -2.814382     -1.120296
  H      -7.272823     -7.379643      7.109599
  H      -8.574607     -6.564070      6.231749
  H      -7.432419     -7.613522      5.351835
  H      -5.694321     -5.911687      6.296596
  H      -6.357641     -3.878161      5.104270
  H      -7.937904     -4.289991      3.225003
  H      -8.472953     -5.782545      3.976827
  H     -10.485224     -3.958129      3.340384
  H     -12.216083     -2.659104      4.546580
  H     -11.821892     -1.933042      6.901480
  H      -9.681214     -2.535542      8.028684
  H      -7.964938     -3.872576      6.824269
  H      -2.802785     -6.743152      8.549095
  H      -4.000648     -6.857704      7.233933
  H      -4.483024     -6.254447      8.842984
  H      -4.213884     -4.374973      7.523499
  H      -2.466355     -3.562748      6.464010
  H      -0.287634     -4.861398      6.273584
  H      -0.865597     -5.925562      7.566773
  H      -0.628932     -5.275067      9.843074
  H       0.129788     -3.625763     11.541565
  H       0.698625     -1.295979     10.847476
  H       0.507235     -0.641704      8.447503
  H      -0.246724     -2.295610      6.760254
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123601760516
  N      -2.804686     -3.719383      2.492493
  C      -2.304183     -4.657114      1.481620
  C      -2.166043     -6.057076      2.084349
  N      -3.293573     -6.378513      3.014603
  C      -4.521925     -6.830303      2.295773
  C      -5.752227     -6.629500      3.177137
  N      -5.660245     -5.308509      3.782136
  Mo     -3.824719     -4.571118      3.977649
  N      -2.715967     -5.329883      5.414663
  C      -2.039207     -6.600845      5.131327
  C      -2.846483     -7.342409      4.071389
  H      -1.961107     -7.253330      6.021720
  H      -0.994503     -6.451047      4.783707
  H      -3.756680     -7.758007      4.525318
  H      -2.269865     -8.171817      3.623045
  H      -6.652464     -6.750590      2.544233
  H      -5.799010     -7.432682      3.939337
  H      -4.601031     -6.195703      1.402878
  H      -4.422315     -7.884814      1.976871
  H      -1.307972     -4.376901      1.096344
  H      -2.978272     -4.680043      0.605168
  H      -1.250082     -6.091086      2.689804
  H      -2.090925     -6.837800      1.305378
  C       0.303902     -2.051918      3.401049
  N      -1.032642     -2.574166      3.653374
  C      -2.151344     -2.430125      2.670121
  C      -1.753466     -1.722533      1.355454
  C      -2.936165     -1.484867      0.452984
  C      -3.964372     -0.609119      0.835271
  C      -5.074806     -0.404449      0.015511
  C      -5.176023     -1.069227     -1.209733
  C      -4.155076     -1.934361     -1.607606
  C      -3.047425     -2.138282     -0.781073
  C      -7.552770     -6.844489      6.145929
  N      -6.673708     -5.691900      6.016662
  C      -6.661162     -4.909777      4.774235
  C      -8.066561     -4.783493      4.172231
  C      -9.066096     -3.983053      4.979293
  C     -10.276978     -3.599179      4.379485
  C     -11.219634     -2.847476      5.079584
  C     -10.966777     -2.460616      6.400058
  C      -9.768426     -2.836204      7.007514
  C      -8.824469     -3.590793      6.303878
  C      -3.624366     -6.329917      8.041822
  N      -3.357433     -4.926619      7.764567
  C      -2.398375     -4.663555      6.685026
  C      -0.946763     -4.911388      7.164296
  C      -0.512606     -3.897148      8.185218
  C      -0.418476     -4.201020      9.545162
  C      -0.022524     -3.237954     10.469218
  C       0.260798     -1.939158     10.052710
  C       0.148154     -1.610720      8.698343
  C      -0.232031     -2.584239      7.773696
  H       0.781709     -2.402353      2.464050
  H       0.951913     -2.352430      4.237194
  H       0.299493     -0.951335      3.380608
  H      -1.008930     -3.559649      3.918336
  H      -2.914964     -1.773569      3.131420
  H      -0.986727     -2.303201      0.823723
  H      -1.289786     -0.758350      1.618916
  H      -3.892932     -0.079780      1.788326
  H      -5.864531      0.278884      0.333316
  H      -6.043278     -0.908626     -1.852389
  H      -4.220645     -2.453419     -2.565856
  H      -2.253987     -2.819912     -1.096804
  H      -7.323661     -7.346709      7.096848
  H      -8.604076     -6.521615      6.198204
  H      -7.473744     -7.602113      5.340923
  H      -5.717525     -5.919531      6.279454
  H      -6.342893     -3.882975      5.060420
  H      -7.942155     -4.305816      3.188441
  H      -8.474687     -5.787499      3.966554
  H     -10.472420     -3.892316      3.344571
  H     -12.153735     -2.558532      4.593887
  H     -11.701877     -1.870199      6.949932
  H      -9.562564     -2.540127      8.038129
  H      -7.896477     -3.912591      6.786362
  H      -2.731102     -6.819080      8.459232
  H      -3.931712     -6.910881      7.145330
  H      -4.427349     -6.397831      8.790151
  H      -4.236511     -4.461096      7.528329
  H      -2.471173     -3.581651      6.480612
  H      -0.282874     -4.845668      6.288110
  H      -0.852615     -5.930590      7.567880
  H      -0.645219     -5.214072      9.887112
  H       0.060751     -3.500470     11.519352
  H       0.566291     -1.184194     10.778742
  H       0.362569     -0.594283      8.362292
  H      -0.343205     -2.325004      6.714887
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124312842765
  N      -2.790982     -3.726102      2.503678
  C      -2.288145     -4.661503      1.492695
  C      -2.159045     -6.064282      2.090967
  N      -3.291242     -6.381431      3.016909
  C      -4.519391     -6.824630      2.292993
  C      -5.749994     -6.626405      3.175173
  N      -5.655992     -5.308848      3.788951
  Mo     -3.818248     -4.575702      3.984004
  N      -2.716793     -5.341400      5.422161
  C      -2.048517     -6.618713      5.138762
  C      -2.855368     -7.351694      4.072818
  H      -1.979196     -7.273442      6.027284
  H      -1.001906     -6.475584      4.795361
  H      -3.770060     -7.763031      4.521565
  H      -2.282089     -8.183128      3.623946
  H      -6.650264     -6.741839      2.541093
  H      -5.799090     -7.434299      3.932207
  H      -4.596614     -6.183925      1.404105
  H      -4.422066     -7.877124      1.966883
  H      -1.287757     -4.384179      1.115146
  H      -2.956386     -4.677334      0.611344
  H      -1.244462     -6.106337      2.698209
  H      -2.087126     -6.842483      1.309393
  C       0.312889     -2.027761      3.391082
  N      -1.012455     -2.575820      3.644932
  C      -2.140494     -2.435646      2.676925
  C      -1.757900     -1.723432      1.359434
  C      -2.953008     -1.489034      0.472920
  C      -3.975688     -0.612336      0.867562
  C      -5.098737     -0.411316      0.064352
  C      -5.218387     -1.080568     -1.156850
  C      -4.202834     -1.946166     -1.567464
  C      -3.082563     -2.146587     -0.757241
  C      -7.553498     -6.860091      6.136128
  N      -6.675034     -5.705801      6.018135
  C      -6.657602     -4.913936      4.781223
  C      -8.059985     -4.778110      4.171392
  C      -9.064123     -3.967090      4.962266
  C     -10.265729     -3.582738      4.344312
  C     -11.214908     -2.822220      5.025980
  C     -10.978097     -2.425535      6.346198
  C      -9.788425     -2.799903      6.971331
  C      -8.838241     -3.563654      6.286238
  C      -3.595309     -6.373689      8.054397
  N      -3.336248     -4.965698      7.789598
  C      -2.399337     -4.680338      6.695250
  C      -0.936428     -4.903344      7.154023
  C      -0.502023     -3.885359      8.171191
  C      -0.423016     -4.186333      9.533836
  C      -0.034525     -3.221238     10.460493
  C       0.263040     -1.925385     10.041876
  C       0.170671     -1.602244      8.684622
  C      -0.206117     -2.576061      7.758726
  H       0.788907     -2.355289      2.444872
  H       0.972426     -2.330350      4.217311
  H       0.289030     -0.927199      3.388158
  H      -0.973784     -3.561119      3.905800
  H      -2.904113     -1.784505      3.146947
  H      -0.995068     -2.299226      0.816322
  H      -1.296130     -0.757666      1.620277
  H      -3.889049     -0.079379      1.817408
  H      -5.883754      0.272976      0.391702
  H      -6.095430     -0.922646     -1.786782
  H      -4.282231     -2.468090     -2.523135
  H      -2.292600     -2.827158     -1.083720
  H      -7.323474     -7.372198      7.081483
  H      -8.604903     -6.537919      6.192465
  H      -7.475102     -7.609409      5.323454
  H      -5.718620     -5.932373      6.285453
  H      -6.337167     -3.890335      5.076280
  H      -7.923668     -4.305969      3.186423
  H      -8.473351     -5.780104      3.966300
  H     -10.449896     -3.882906      3.309309
  H     -12.141436     -2.533888      4.525562
  H     -11.718033     -1.827901      6.881609
  H      -9.594122     -2.495290      8.001737
  H      -7.917224     -3.880973      6.782714
  H      -2.689786     -6.866650      8.439856
  H      -3.928810     -6.944675      7.161335
  H      -4.375019     -6.453365      8.825114
  H      -4.220851     -4.498924      7.578067
  H      -2.500339     -3.598766      6.501492
  H      -0.288542     -4.826911      6.267004
  H      -0.820758     -5.921087      7.555832
  H      -0.660248     -5.197012      9.875280
  H       0.032526     -3.480071     11.514441
  H       0.564834     -1.169025     10.768162
  H       0.397691     -0.589112      8.346822
  H      -0.298789     -2.319434      6.697952
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124855685969
  N      -2.768469     -3.739103      2.508524
  C      -2.261679     -4.675658      1.501732
  C      -2.145753     -6.079585      2.099750
  N      -3.285269     -6.386888      3.019940
  C      -4.512590     -6.820462      2.289060
  C      -5.744987     -6.619165      3.168485
  N      -5.646892     -5.303620      3.787877
  Mo     -3.805804     -4.579659      3.986128
  N      -2.722202     -5.353735      5.432089
  C      -2.061181     -6.637563      5.151161
  C      -2.865318     -7.362403      4.078077
  H      -2.002401     -7.294043      6.038065
  H      -1.012214     -6.500463      4.813950
  H      -3.786535     -7.767103      4.519370
  H      -2.295521     -8.197508      3.631704
  H      -6.644154     -6.727843      2.531558
  H      -5.800551     -7.429628      3.922293
  H      -4.584174     -6.176150      1.402144
  H      -4.419132     -7.872004      1.958904
  H      -1.255628     -4.403659      1.134245
  H      -2.921045     -4.686128      0.613387
  H      -1.233957     -6.130635      2.710685
  H      -2.077803     -6.857609      1.317892
  C       0.334833     -2.012923      3.364744
  N      -0.978630     -2.585980      3.623116
  C      -2.119095     -2.448240      2.674854
  C      -1.755122     -1.732180      1.353347
  C      -2.966711     -1.493512      0.490998
  C      -3.975624     -0.610211      0.905632
  C      -5.115667     -0.406043      0.127771
  C      -5.266642     -1.078625     -1.088150
  C      -4.264802     -1.950287     -1.519203
  C      -3.127373     -2.153852     -0.734110
  C      -7.555060     -6.859980      6.122709
  N      -6.674619     -5.706226      6.012225
  C      -6.650619     -4.909549      4.778187
  C      -8.049467     -4.767646      4.160305
  C      -9.057915     -3.956296      4.943705
  C     -10.246447     -3.555781      4.311151
  C     -11.201002     -2.795485      4.985609
  C     -10.983223     -2.415364      6.313718
  C      -9.806604     -2.806250      6.953612
  C      -8.851227     -3.569775      6.275726
  C      -3.579825     -6.412827      8.070938
  N      -3.324497     -5.002174      7.813853
  C      -2.407676     -4.696286      6.706855
  C      -0.934263     -4.891748      7.146328
  C      -0.500824     -3.867297      8.157163
  C      -0.445422     -4.159774      9.524007
  C      -0.066869     -3.189866     10.451146
  C       0.251345     -1.899809     10.026903
  C       0.188192     -1.587810      8.665392
  C      -0.183005     -2.564656      7.740230
  H       0.804744     -2.316009      2.407374
  H       1.008283     -2.319877      4.177914
  H       0.292774     -0.913004      3.382030
  H      -0.924359     -3.571501      3.878004
  H      -2.880131     -1.801681      3.156503
  H      -1.002999     -2.306637      0.793583
  H      -1.288740     -0.767616      1.610130
  H      -3.863684     -0.074550      1.851384
  H      -5.889385      0.283569      0.470532
  H      -6.157001     -0.918247     -1.698464
  H      -4.368086     -2.474310     -2.471438
  H      -2.347387     -2.837593     -1.077434
  H      -7.325781     -7.378670      7.064562
  H      -8.605987     -6.536344      6.180926
  H      -7.478056     -7.604285      5.305373
  H      -5.719036     -5.933127      6.285090
  H      -6.329515     -3.888090      5.079177
  H      -7.903503     -4.293877      3.177363
  H      -8.464669     -5.767569      3.949089
  H     -10.417031     -3.842292      3.269935
  H     -12.116749     -2.494273      4.473054
  H     -11.727340     -1.818054      6.843597
  H      -9.627036     -2.515207      7.990605
  H      -7.941608     -3.899088      6.784313
  H      -2.662268     -6.911662      8.418739
  H      -3.948823     -6.975068      7.186919
  H      -4.329899     -6.498899      8.869476
  H      -4.213122     -4.533495      7.625415
  H      -2.538043     -3.616070      6.522669
  H      -0.302803     -4.806189      6.248621
  H      -0.796391     -5.906732      7.548448
  H      -0.698570     -5.165692      9.867492
  H      -0.023214     -3.440383     11.509922
  H       0.547471     -1.139766     10.751799
  H       0.433057     -0.580359      8.323092
  H      -0.249723     -2.315087      6.676245
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125233010890
  N      -2.753749     -3.752386      2.516382
  C      -2.244863     -4.689493      1.511882
  C      -2.135991     -6.093569      2.110800
  N      -3.279845     -6.394211      3.027698
  C      -4.505890     -6.822574      2.292024
  C      -5.740191     -6.618548      3.168051
  N      -5.640645     -5.303603      3.789557
  Mo     -3.797164     -4.585754      3.993248
  N      -2.724025     -5.364250      5.444727
  C      -2.067266     -6.651657      5.164396
  C      -2.870065     -7.372218      4.087665
  H      -2.013256     -7.309316      6.050163
  H      -1.017436     -6.517263      4.829509
  H      -3.795271     -7.772051      4.524908
  H      -2.302707     -8.210123      3.643439
  H      -6.637896     -6.723837      2.528425
  H      -5.800649     -7.429765      3.920650
  H      -4.573191     -6.177169      1.405462
  H      -4.414514     -7.873938      1.960707
  H      -1.235943     -4.420371      1.149590
  H      -2.899371     -4.697643      0.619741
  H      -1.225816     -6.149047      2.723877
  H      -2.070343     -6.872143      1.329415
  C       0.350831     -2.006302      3.344052
  N      -0.952770     -2.598149      3.607356
  C      -2.104803     -2.461016      2.676766
  C      -1.760920     -1.740511      1.351611
  C      -2.988982     -1.493417      0.515479
  C      -3.981701     -0.602808      0.952880
  C      -5.138192     -0.391019      0.201944
  C      -5.322457     -1.063303     -1.009565
  C      -4.337004     -1.942052     -1.463513
  C      -3.182828     -2.153091     -0.705291
  C      -7.558648     -6.864009      6.113091
  N      -6.678434     -5.709516      6.008335
  C      -6.648427     -4.910024      4.775615
  C      -8.043356     -4.767171      4.147160
  C      -9.058874     -3.947270      4.912118
  C     -10.236073     -3.545508      4.259381
  C     -11.198608     -2.778567      4.914801
  C     -11.000400     -2.391953      6.243937
  C      -9.834674     -2.782868      6.903529
  C      -8.871588     -3.553400      6.244720
  C      -3.546269     -6.438431      8.094564
  N      -3.303639     -5.025081      7.837981
  C      -2.405598     -4.707417      6.718600
  C      -0.924473     -4.885265      7.139909
  C      -0.488679     -3.857722      8.146217
  C      -0.443524     -4.145848      9.515076
  C      -0.068718     -3.173658     10.441859
  C       0.260491     -1.886935     10.014439
  C       0.211293     -1.580985      8.651060
  C      -0.159031     -2.559101      7.726743
  H       0.813891     -2.289895      2.377389
  H       1.036372     -2.316889      4.145567
  H       0.295560     -0.907307      3.377801
  H      -0.887224     -3.583986      3.856259
  H      -2.862467     -1.817812      3.168923
  H      -1.021952     -2.315095      0.774527
  H      -1.287018     -0.778542      1.604073
  H      -3.843263     -0.067085      1.895140
  H      -5.898666      0.304486      0.562105
  H      -6.225791     -0.897107     -1.598941
  H      -4.466016     -2.465719     -2.412831
  H      -2.415263     -2.841422     -1.067041
  H      -7.331458     -7.385590      7.053834
  H      -8.609849     -6.540738      6.169629
  H      -7.479603     -7.605799      5.293747
  H      -5.723343     -5.935387      6.286690
  H      -6.329022     -3.889137      5.079720
  H      -7.886926     -4.301646      3.161844
  H      -8.459484     -5.767534      3.939774
  H     -10.392221     -3.836534      3.217109
  H     -12.105103     -2.477020      4.386171
  H     -11.750533     -1.789162      6.758952
  H      -9.669633     -2.486192      7.941379
  H      -7.970210     -3.879603      6.768575
  H      -2.616810     -6.933776      8.414837
  H      -3.937639     -6.999508      7.219576
  H      -4.272336     -6.532762      8.913778
  H      -4.197543     -4.560439      7.665281
  H      -2.554938     -3.628737      6.539169
  H      -0.306810     -4.793158      6.233330
  H      -0.770185     -5.898609      7.540384
  H      -0.705401     -5.149052      9.859618
  H      -0.036532     -3.419554     11.502625
  H       0.554806     -1.124982     10.738140
  H       0.465811     -0.576792      8.306168
  H      -0.212786     -2.313387      6.661346
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125592341716
  N      -2.735114     -3.767193      2.519719
  C      -2.224023     -4.706347      1.519170
  C      -2.122419     -6.109345      2.121339
  N      -3.271253     -6.400926      3.034918
  C      -4.495915     -6.823805      2.293762
  C      -5.732539     -6.614509      3.164975
  N      -5.630508     -5.299381      3.787374
  Mo     -3.784087     -4.590075      3.998327
  N      -2.727368     -5.374408      5.458938
  C      -2.073995     -6.665494      5.179667
  C      -2.873725     -7.381187      4.097841
  H      -2.026470     -7.324988      6.063746
  H      -1.022910     -6.533126      4.848846
  H      -3.803979     -7.775266      4.529452
  H      -2.308839     -8.222444      3.656869
  H      -6.628367     -6.715765      2.522059
  H      -5.799697     -7.425535      3.917163
  H      -4.557440     -6.178579      1.406544
  H      -4.407235     -7.875473      1.962753
  H      -1.212293     -4.440361      1.161642
  H      -2.873569     -4.714162      0.623126
  H      -1.214187     -6.168890      2.737041
  H      -2.059486     -6.889833      1.341785
  C       0.374428     -2.003089      3.308150
  N      -0.918142     -2.614174      3.579509
  C      -2.085519     -2.475850      2.672489
  C      -1.764575     -1.751046      1.343335
  C      -3.011072     -1.492802      0.538793
  C      -3.981110     -0.589406      1.000171
  C      -5.155966     -0.367615      0.281516
  C      -5.382173     -1.043011     -0.921147
  C      -4.419804     -1.934653     -1.398981
  C      -3.246843     -2.155326     -0.673074
  C      -7.557385     -6.861294      6.102801
  N      -6.677822     -5.705683      6.001391
  C      -6.643185     -4.905626      4.768574
  C      -8.034529     -4.765198      4.130250
  C      -9.057764     -3.942197      4.880507
  C     -10.220935     -3.531644      4.208413
  C     -11.192056     -2.763235      4.849371
  C     -11.017007     -2.383557      6.183614
  C      -9.865222     -2.783045      6.862449
  C      -8.893755     -3.555264      6.218104
  C      -3.528611     -6.454767      8.121328
  N      -3.290994     -5.040997      7.860696
  C      -2.406605     -4.717099      6.731510
  C      -0.919651     -4.880253      7.138584
  C      -0.480690     -3.848438      8.138771
  C      -0.453672     -4.128227      9.510689
  C      -0.082713     -3.152649     10.436013
  C       0.265605     -1.872151     10.003271
  C       0.238564     -1.576439      8.637131
  C      -0.131010     -2.556878      7.714744
  H       0.826014     -2.264034      2.329695
  H       1.075134     -2.319928      4.093849
  H       0.306660     -0.905545      3.362449
  H      -0.839951     -3.601020      3.818930
  H      -2.837170     -1.836108      3.179091
  H      -1.043143     -2.327930      0.746393
  H      -1.279550     -0.793110      1.589645
  H      -3.809452     -0.050894      1.935435
  H      -5.898004      0.338178      0.659759
  H      -6.300086     -0.869360     -1.485338
  H      -4.581426     -2.460923     -2.341864
  H      -2.497009     -2.852991     -1.053769
  H      -7.331672     -7.383742      7.043365
  H      -8.608997     -6.538835      6.157233
  H      -7.476067     -7.602068      5.282823
  H      -5.723089     -5.930812      6.283601
  H      -6.327279     -3.884357      5.073967
  H      -7.869701     -4.304876      3.143779
  H      -8.449202     -5.766449      3.924186
  H     -10.360111     -3.816564      3.162005
  H     -12.087006     -2.454957      4.305122
  H     -11.773775     -1.779619      6.687454
  H      -9.717956     -2.492157      7.904633
  H      -8.003856     -3.886588      6.757525
  H      -2.590319     -6.950335      8.414397
  H      -3.946886     -7.015814      7.259187
  H      -4.229147     -6.550321      8.962307
  H      -4.187664     -4.577764      7.699272
  H      -2.571536     -3.639967      6.555050
  H      -0.314080     -4.785615      6.224268
  H      -0.752367     -5.891230      7.539998
  H      -0.730918     -5.126349      9.857547
  H      -0.068512     -3.390686     11.499714
  H       0.557969     -1.107331     10.724823
  H       0.509160     -0.577904      8.288001
  H      -0.165111     -2.318092      6.647262
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125887772342
  N      -2.720141     -3.779063      2.523555
  C      -2.207605     -4.719684      1.525953
  C      -2.110679     -6.121289      2.131478
  N      -3.263364     -6.405518      3.042378
  C      -4.486411     -6.824146      2.296241
  C      -5.725328     -6.610083      3.162488
  N      -5.621583     -5.294714      3.785295
  Mo     -3.772806     -4.592654      4.004720
  N      -2.730536     -5.382789      5.473378
  C      -2.078950     -6.675927      5.193668
  C      -2.875770     -7.387598      4.107427
  H      -2.036005     -7.337664      6.075851
  H      -1.027019     -6.543945      4.866061
  H      -3.810098     -7.777131      4.534274
  H      -2.312689     -8.231434      3.669123
  H      -6.619151     -6.707990      2.516298
  H      -5.798662     -7.420675      3.914511
  H      -4.542505     -6.179527      1.408148
  H      -4.399846     -7.876220      1.966077
  H      -1.194190     -4.455453      1.171412
  H      -2.853919     -4.728289      0.627360
  H      -1.204040     -6.182944      2.749422
  H      -2.049424     -6.903845      1.353977
  C       0.395751     -2.000745      3.272038
  N      -0.886183     -2.629198      3.551519
  C      -2.069607     -2.487886      2.669317
  C      -1.771826     -1.758178      1.336837
  C      -3.034728     -1.492046      0.561262
  C      -3.983811     -0.576236      1.041416
  C      -5.174700     -0.347600      0.351970
  C      -5.438579     -1.028927     -0.839616
  C      -4.497586     -1.933215     -1.335991
  C      -3.308280     -2.160410     -0.639367
  C      -7.556538     -6.858987      6.092415
  N      -6.678077     -5.701984      5.994307
  C      -6.639408     -4.901207      4.761523
  C      -8.027385     -4.763842      4.113878
  C      -9.057533     -3.936457      4.849205
  C     -10.206818     -3.517835      4.158439
  C     -11.185638     -2.747034      4.784720
  C     -11.032504     -2.372319      6.122959
  C      -9.894348     -2.779214      6.820189
  C      -8.915431     -3.554163      6.190558
  C      -3.505677     -6.470451      8.147288
  N      -3.278524     -5.055559      7.882165
  C      -2.406348     -4.725394      6.744882
  C      -0.914672     -4.876905      7.139240
  C      -0.472819     -3.842317      8.135071
  C      -0.460256     -4.115458      9.509202
  C      -0.091051     -3.137671     10.433232
  C       0.273098     -1.862431      9.996593
  C       0.263256     -1.574748      8.628636
  C      -0.106596     -2.556714      7.707763
  H       0.834273     -2.238895      2.281842
  H       1.111585     -2.325065      4.040763
  H       0.317935     -0.905058      3.347862
  H      -0.796414     -3.617529      3.779343
  H      -2.814093     -1.851569      3.191313
  H      -1.066111     -2.336529      0.722538
  H      -1.277681     -0.803420      1.576835
  H      -3.782448     -0.032755      1.967931
  H      -5.899767      0.368151      0.744197
  H      -6.369176     -0.850235     -1.381000
  H      -4.688623     -2.464289     -2.270655
  H      -2.574898     -2.867335     -1.034797
  H      -7.332672     -7.381643      7.033269
  H      -8.608701     -6.537766      6.143966
  H      -7.472120     -7.599104      5.272234
  H      -5.723565     -5.926455      6.279427
  H      -6.327342     -3.879367      5.067939
  H      -7.855126     -4.310174      3.125569
  H      -8.440808     -5.766319      3.911232
  H     -10.329721     -3.798249      3.108754
  H     -12.069282     -2.432801      4.225579
  H     -11.795131     -1.766364      6.615398
  H      -9.763687     -2.492168      7.865665
  H      -8.036222     -3.889153      6.744483
  H      -2.558563     -6.961773      8.418261
  H      -3.943043     -7.033964      7.296545
  H      -4.184235     -6.569669      9.005689
  H      -4.179053     -4.597232      7.728629
  H      -2.583732     -3.649605      6.571477
  H      -0.319583     -4.779312      6.218473
  H      -0.736146     -5.886280      7.540013
  H      -0.750050     -5.109355      9.857595
  H      -0.090551     -3.369583     11.498953
  H       0.564752     -1.095690     10.716450
  H       0.547134     -0.580986      8.276409
  H      -0.125329     -2.323545      6.638894
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126156414763
  N      -2.705853     -3.787817      2.526695
  C      -2.191475     -4.729779      1.532119
  C      -2.097882     -6.129602      2.141524
  N      -3.254469     -6.407253      3.049339
  C      -4.475425     -6.822064      2.297597
  C      -5.716991     -6.603600      3.158249
  N      -5.611881     -5.288148      3.781731
  Mo     -3.761370     -4.592593      4.010975
  N      -2.734586     -5.389115      5.488248
  C      -2.083637     -6.683447      5.207449
  C      -2.876579     -7.391193      4.116270
  H      -2.044988     -7.347941      6.087366
  H      -1.030806     -6.550775      4.883628
  H      -3.814880     -7.776922      4.537826
  H      -2.314606     -8.237114      3.680615
  H      -6.608480     -6.698044      2.508377
  H      -5.796730     -7.413857      3.909913
  H      -4.525682     -6.178069      1.408639
  H      -4.390512     -7.874518      1.968345
  H      -1.176830     -4.466234      1.180206
  H      -2.834910     -4.740321      0.631326
  H      -1.193090     -6.192115      2.762187
  H      -2.037155     -6.914542      1.366469
  C       0.417042     -1.996316      3.233433
  N      -0.853890     -2.642312      3.520655
  C      -2.054591     -2.496814      2.665651
  C      -1.781862     -1.761070      1.330429
  C      -3.060322     -1.491827      0.582203
  C      -3.992377     -0.566972      1.078209
  C      -5.198542     -0.336845      0.416313
  C      -5.495284     -1.026072     -0.762921
  C      -4.571724     -1.939630     -1.274897
  C      -3.366953     -2.168070     -0.605896
  C      -7.554321     -6.855736      6.080225
  N      -6.677107     -5.697135      5.985673
  C      -6.635031     -4.895329      4.753121
  C      -8.019886     -4.761070      4.097017
  C      -9.056194     -3.930450      4.819519
  C     -10.190089     -3.499470      4.111121
  C     -11.175730     -2.727230      4.724894
  C     -11.045142     -2.362884      6.068309
  C      -9.922157     -2.781587      6.782971
  C      -8.936641     -3.558244      6.165862
  C      -3.490027     -6.481711      8.173162
  N      -3.270194     -5.066440      7.902820
  C      -2.407054     -4.732540      6.759256
  C      -0.911881     -4.876745      7.143271
  C      -0.465727     -3.840085      8.134873
  C      -0.470284     -4.104858      9.511283
  C      -0.100616     -3.125080     10.433246
  C       0.283736     -1.856918      9.992073
  C       0.293432     -1.578815      8.622269
  C      -0.078560     -2.562208      7.703557
  H       0.840870     -2.209525      2.231162
  H       1.148530     -2.329667      3.983222
  H       0.330283     -0.903125      3.333387
  H      -0.752055     -3.632605      3.733858
  H      -2.790729     -1.864578      3.204831
  H      -1.089659     -2.338971      0.700291
  H      -1.281722     -0.808037      1.564215
  H      -3.765401     -0.017327      1.995204
  H      -5.909847      0.386134      0.820341
  H      -6.437924     -0.846457     -1.282742
  H      -4.788463     -2.476940     -2.200364
  H      -2.646990     -2.881624     -1.013898
  H      -7.332383     -7.378533      7.021420
  H      -8.607086     -6.535954      6.128720
  H      -7.466493     -7.595121      5.259813
  H      -5.722660     -5.921496      6.272387
  H      -6.326960     -3.872917      5.060653
  H      -7.841336     -4.312913      3.107303
  H      -8.431980     -5.764689      3.897210
  H     -10.296064     -3.771103      3.057267
  H     -12.046880     -2.403552      4.151687
  H     -11.812967     -1.755706      6.551062
  H      -9.808643     -2.502681      7.832663
  H      -8.069386     -3.900652      6.733502
  H      -2.536357     -6.970561      8.424752
  H      -3.945373     -7.047486      7.333714
  H      -4.148626     -6.582179      9.046930
  H      -4.173480     -4.611830      7.754571
  H      -2.592902     -3.657603      6.588686
  H      -0.325478     -4.778134      6.217173
  H      -0.725571     -5.884908      7.543704
  H      -0.776032     -5.093081      9.861874
  H      -0.115532     -3.349592     11.500925
  H       0.576254     -1.088486     10.709829
  H       0.594039     -0.591247      8.266476
  H      -0.079930     -2.336128      6.633199
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126401427236
  N      -2.693525     -3.794047      2.529863
  C      -2.178045     -4.737226      1.537763
  C      -2.085638     -6.134861      2.151444
  N      -3.245602     -6.407007      3.056322
  C      -4.464145     -6.818801      2.298978
  C      -5.708450     -6.596281      3.153787
  N      -5.602483     -5.280739      3.777810
  Mo     -3.750855     -4.590691      4.017736
  N      -2.738312     -5.393524      5.502924
  C      -2.087226     -6.688313      5.220431
  C      -2.876368     -7.392562      4.124740
  H      -2.051970     -7.355688      6.098009
  H      -1.033676     -6.554305      4.900043
  H      -3.818184     -7.774964      4.541522
  H      -2.315229     -8.240268      3.691524
  H      -6.597479     -6.687564      2.500167
  H      -5.794340     -7.406121      3.905138
  H      -4.508685     -6.175726      1.409002
  H      -4.380414     -7.871696      1.970999
  H      -1.163080     -4.473352      1.186769
  H      -2.820133     -4.750756      0.635948
  H      -1.182579     -6.196521      2.774803
  H      -2.024348     -6.922499      1.379231
  C       0.436864     -1.990550      3.194475
  N      -0.822979     -2.653894      3.488358
  C      -2.041035     -2.503375      2.662044
  C      -1.794573     -1.761213      1.324483
  C      -3.087783     -1.492725      0.602177
  C      -4.007216     -0.563221      1.112903
  C      -5.228046     -0.336189      0.477210
  C      -5.552561     -1.033449     -0.689904
  C      -4.641999     -1.951835     -1.216374
  C      -3.422471     -2.177029     -0.573636
  C      -7.552836     -6.852709      6.066014
  N      -6.676765     -5.692501      5.976037
  C      -6.631233     -4.888991      4.744077
  C      -8.012750     -4.757370      4.079498
  C      -9.054469     -3.923344      4.789869
  C     -10.171250     -3.476788      4.064110
  C     -11.162834     -2.702788      4.666059
  C     -11.055566     -2.351753      6.015025
  C      -9.949418     -2.785430      6.746845
  C      -8.958171     -3.564093      6.141556
  C      -3.474726     -6.489219      8.198877
  N      -3.263216     -5.073736      7.921943
  C      -2.406891     -4.737713      6.773517
  C      -0.909200     -4.877852      7.149366
  C      -0.458204     -3.840352      8.137917
  C      -0.478976     -4.097530      9.516152
  C      -0.106678     -3.116867     10.436380
  C       0.298212     -1.855955      9.991607
  C       0.325925     -1.586474      8.620457
  C      -0.049732     -2.570330      7.703532
  H       0.845437     -2.177822      2.180670
  H       1.183722     -2.333459      3.924441
  H       0.342252     -0.900488      3.319706
  H      -0.709244     -3.646093      3.684803
  H      -2.767416     -1.875076      3.219360
  H      -1.113947     -2.337275      0.679956
  H      -1.290963     -0.808665      1.552197
  H      -3.758950     -0.007638      2.020817
  H      -5.929136      0.390504      0.892300
  H      -6.506744     -0.856401     -1.189143
  H      -4.880492     -2.495420     -2.132800
  H      -2.712658     -2.893954     -0.993343
  H      -7.333673     -7.375795      7.007671
  H      -8.606186     -6.534285      6.110677
  H      -7.460970     -7.591170      5.245291
  H      -5.722183     -5.917342      6.263359
  H      -6.327172     -3.866116      5.053150
  H      -7.828103     -4.314472      3.088564
  H      -8.423941     -5.761945      3.882494
  H     -10.259440     -3.737341      3.005820
  H     -12.020165     -2.367094      4.079074
  H     -11.827886     -1.743083      6.488638
  H      -9.853597     -2.516850      7.800999
  H      -8.103960     -3.916279      6.722516
  H      -2.515402     -6.974093      8.435924
  H      -3.943374     -7.058905      7.369740
  H      -4.116954     -6.590284      9.084819
  H      -4.169353     -4.624156      7.775698
  H      -2.598094     -3.663292      6.605112
  H      -0.329582     -4.778799      6.219179
  H      -0.717497     -5.885406      7.548932
  H      -0.800842     -5.079936      9.868384
  H      -0.135496     -3.334829     11.505649
  H       0.593027     -1.086763     10.707665
  H       0.643438     -0.605220      8.261850
  H      -0.034846     -2.350771      6.632123
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126629299051
  N      -2.682236     -3.798756      2.532710
  C      -2.166292     -4.743333      1.542768
  C      -2.073129     -6.138235      2.161660
  N      -3.236310     -6.405941      3.063424
  C      -4.451911     -6.815871      2.300387
  C      -5.699099     -6.589786      3.149193
  N      -5.593000     -5.274057      3.773409
  Mo     -3.741029     -4.587750      4.024231
  N      -2.741385     -5.396102      5.516928
  C      -2.089820     -6.691016      5.233135
  C      -2.875041     -7.392531      4.133411
  H      -2.057530     -7.360923      6.108707
  H      -1.035541     -6.555605      4.916185
  H      -3.820074     -7.771902      4.545786
  H      -2.314412     -8.241947      3.702897
  H      -6.585557     -6.678512      2.491806
  H      -5.790656     -7.399031      3.900414
  H      -4.490851     -6.174165      1.409132
  H      -4.368699     -7.869320      1.974226
  H      -1.151810     -4.478366      1.191015
  H      -2.808443     -4.761119      0.641014
  H      -1.171943     -6.197000      2.788106
  H      -2.009741     -6.929126      1.392962
  C       0.455932     -1.984092      3.156334
  N      -0.792840     -2.664879      3.454858
  C      -2.028206     -2.508518      2.658193
  C      -1.809619     -1.759341      1.318843
  C      -3.117385     -1.494171      0.622511
  C      -4.027234     -0.563804      1.148651
  C      -5.262735     -0.343119      0.539427
  C      -5.611991     -1.047837     -0.615992
  C      -4.711379     -1.967224     -1.157683
  C      -3.477137     -2.185985     -0.541470
  C      -7.552366     -6.850679      6.049740
  N      -6.677093     -5.689042      5.965257
  C      -6.627608     -4.883567      4.734312
  C      -8.005511     -4.753948      4.061115
  C      -9.051833     -3.915945      4.759741
  C     -10.148968     -3.449743      4.016519
  C     -11.145573     -2.673278      4.606973
  C     -11.063182     -2.339019      5.961910
  C      -9.976365     -2.791717      6.711015
  C      -8.980273     -3.573036      6.117190
  C      -3.463171     -6.490520      8.223371
  N      -3.257810     -5.075417      7.938799
  C      -2.405476     -4.740483      6.786783
  C      -0.906314     -4.880365      7.156848
  C      -0.449812     -3.842823      8.142949
  C      -0.486693     -4.091890      9.522775
  C      -0.110195     -3.110665     10.440919
  C       0.316148     -1.857760      9.992563
  C       0.361417     -1.597250      8.620265
  C      -0.019084     -2.581357      7.705436
  H       0.849332     -2.144005      2.131787
  H       1.217527     -2.337083      3.865892
  H       0.354268     -0.897904      3.308162
  H      -0.667071     -3.659531      3.632385
  H      -2.743474     -1.884076      3.234445
  H      -1.139574     -2.332384      0.660428
  H      -1.304219     -0.806461      1.540754
  H      -3.760326     -0.002953      2.048027
  H      -5.956035      0.384283      0.966235
  H      -6.577726     -0.875835     -1.094373
  H      -4.969317     -2.516652     -2.065345
  H      -2.775433     -2.903746     -0.973210
  H      -7.337001     -7.374145      6.992046
  H      -8.606216     -6.533290      6.089729
  H      -7.455987     -7.588149      5.228726
  H      -5.722458     -5.915033      6.252050
  H      -6.327353     -3.860386      5.045299
  H      -7.814775     -4.316234      3.069086
  H      -8.416398     -5.759253      3.866975
  H     -10.217837     -3.696549      2.953505
  H     -11.987107     -2.322295      4.006203
  H     -11.839275     -1.728310      6.426670
  H      -9.899446     -2.536090      7.769946
  H      -8.140890     -3.938172      6.711389
  H      -2.499949     -6.972377      8.450057
  H      -3.942421     -7.064246      7.403387
  H      -4.092669     -6.590207      9.118738
  H      -4.166097     -4.630434      7.791498
  H      -2.597961     -3.666134      6.618911
  H      -0.331342     -4.782070      6.223814
  H      -0.712032     -5.887779      7.555640
  H      -0.825513     -5.067810      9.876910
  H      -0.152483     -3.321783     11.511549
  H       0.614247     -1.088133     10.706856
  H       0.696463     -0.622848      8.258875
  H       0.011684     -2.368857      6.633113
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126840045993
  N      -2.671776     -3.803524      2.535825
  C      -2.156574     -4.749543      1.547250
  C      -2.060350     -6.141266      2.171798
  N      -3.226213     -6.405780      3.070612
  C      -4.438761     -6.814633      2.301897
  C      -5.689350     -6.584608      3.143764
  N      -5.583397     -5.268556      3.768007
  Mo     -3.731723     -4.585907      4.030794
  N      -2.742840     -5.398654      5.529964
  C      -2.089706     -6.692846      5.245090
  C      -2.871227     -7.392665      4.142109
  H      -2.059332     -7.364921      6.119011
  H      -1.034849     -6.555487      4.931188
  H      -3.818797     -7.769661      4.550960
  H      -2.310668     -8.243473      3.714252
  H      -6.572890     -6.670906      2.482207
  H      -5.786888     -7.393056      3.894973
  H      -4.471927     -6.174755      1.409101
  H      -4.355736     -7.868787      1.978150
  H      -1.143641     -4.482741      1.192328
  H      -2.800859     -4.772594      0.647118
  H      -1.160962     -6.195118      2.801367
  H      -1.993439     -6.935755      1.407099
  C       0.473289     -1.976583      3.119124
  N      -0.764106     -2.675626      3.419992
  C      -2.015837     -2.513743      2.654353
  C      -1.826646     -1.757723      1.313474
  C      -3.148949     -1.498085      0.643667
  C      -4.051149     -0.569506      1.185913
  C      -5.301435     -0.357937      0.604020
  C      -5.673613     -1.070215     -0.539521
  C      -4.781015     -1.987928     -1.097160
  C      -3.531969     -2.197531     -0.508339
  C      -7.554619     -6.851073      6.028627
  N      -6.678865     -5.688820      5.952333
  C      -6.624020     -4.879272      4.723001
  C      -7.997615     -4.748761      4.040765
  C      -9.046198     -3.905420      4.729231
  C     -10.120325     -3.412582      3.969721
  C     -11.119530     -2.632160      4.550551
  C     -11.062783     -2.320286      5.912121
  C      -9.998521     -2.798941      6.677366
  C      -8.999994     -3.584378      6.093136
  C      -3.451692     -6.490632      8.244852
  N      -3.253526     -5.075818      7.952906
  C      -2.403212     -4.742242      6.798815
  C      -0.903143     -4.881900      7.164897
  C      -0.442987     -3.844463      8.149633
  C      -0.493002     -4.086564      9.530597
  C      -0.112714     -3.104857     10.446853
  C       0.330564     -1.858579      9.995658
  C       0.389535     -1.605504      8.622589
  C       0.005304     -2.590038      7.709645
  H       0.852078     -2.107712      2.084887
  H       1.248999     -2.339356      3.808073
  H       0.364514     -0.895123      3.298433
  H      -0.626404     -3.670896      3.576437
  H      -2.718572     -1.892907      3.250039
  H      -1.166693     -2.327161      0.641632
  H      -1.320643     -0.803811      1.529324
  H      -3.767179     -0.003425      2.076751
  H      -5.988480      0.368062      1.043181
  H      -6.650986     -0.905378     -0.996321
  H      -5.057048     -2.543322     -1.995843
  H      -2.837217     -2.914599     -0.952286
  H      -7.345097     -7.376172      6.971339
  H      -8.608637     -6.533617      6.062768
  H      -7.453311     -7.586726      5.206665
  H      -5.723939     -5.917890      6.238426
  H      -6.326581     -3.856532      5.037510
  H      -7.800144     -4.315482      3.048203
  H      -8.410137     -5.753821      3.848554
  H     -10.168851     -3.641335      2.901569
  H     -11.942716     -2.260311      3.937027
  H     -11.840735     -1.706368      6.369506
  H      -9.941088     -2.560516      7.741544
  H      -8.177524     -3.967737      6.699421
  H      -2.485053     -6.968319      8.465134
  H      -3.937195     -7.068855      7.431971
  H      -4.072312     -6.589245      9.146721
  H      -4.164267     -4.637045      7.801765
  H      -2.595678     -3.667936      6.630376
  H      -0.331313     -4.783194      6.230042
  H      -0.706147     -5.889411      7.562228
  H      -0.845373     -5.057009      9.886347
  H      -0.165329     -3.310354     11.518489
  H       0.631271     -1.088605     10.708535
  H       0.738287     -0.636730      8.258999
  H       0.048447     -2.383561      6.636689
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127026486753
  N      -2.662955     -3.806793      2.537734
  C      -2.151257     -4.754797      1.549316
  C      -2.050257     -6.142938      2.180415
  N      -3.218239     -6.405755      3.076754
  C      -4.427369     -6.816274      2.304235
  C      -5.679923     -6.584221      3.142222
  N      -5.575758     -5.267369      3.764806
  Mo     -3.724967     -4.582932      4.034929
  N      -2.743603     -5.398850      5.539351
  C      -2.089492     -6.692545      5.254596
  C      -2.868063     -7.391932      4.149752
  H      -2.060789     -7.365845      6.127640
  H      -1.034055     -6.553983      4.943367
  H      -3.817658     -7.766644      4.556228
  H      -2.307605     -8.244317      3.724857
  H      -6.561770     -6.670576      2.478488
  H      -5.779880     -7.391273      3.894459
  H      -4.457029     -6.179379      1.409210
  H      -4.343510     -7.871384      1.984042
  H      -1.140990     -4.486445      1.188069
  H      -2.800336     -4.783734      0.652815
  H      -1.152578     -6.189657      2.813074
  H      -1.978504     -6.941573      1.420420
  C       0.492193     -1.973312      3.089198
  N      -0.735223     -2.689654      3.387106
  C      -2.003324     -2.518461      2.650341
  C      -1.841534     -1.755426      1.308843
  C      -3.176670     -1.500127      0.664079
  C      -4.072530     -0.575448      1.223264
  C      -5.335987     -0.372116      0.667223
  C      -5.728114     -1.088841     -0.466812
  C      -4.842170     -2.002688     -1.041278
  C      -3.579970     -2.204077     -0.478349
  C      -7.559568     -6.852877      6.010306
  N      -6.683168     -5.690202      5.941023
  C      -6.622219     -4.879332      4.714516
  C      -7.991857     -4.748560      4.023984
  C      -9.041877     -3.898538      4.701935
  C     -10.091554     -3.378426      3.926518
  C     -11.092688     -2.592886      4.497112
  C     -11.062278     -2.302842      5.864321
  C     -10.021921     -2.807933      6.645342
  C      -9.021643     -3.598667      6.071319
  C      -3.443129     -6.483144      8.263032
  N      -3.250592     -5.069106      7.962201
  C      -2.400155     -4.740409      6.806615
  C      -0.899992     -4.881971      7.170297
  C      -0.436482     -3.845341      8.154632
  C      -0.493699     -4.082893      9.536295
  C      -0.109257     -3.101088     10.450898
  C       0.345367     -1.859471      9.997539
  C       0.412157     -1.611348      8.623988
  C       0.023883     -2.595942      7.712742
  H       0.858746     -2.073620      2.046941
  H       1.279612     -2.347410      3.758445
  H       0.377569     -0.897537      3.297719
  H      -0.585227     -3.691244      3.520439
  H      -2.691766     -1.900131      3.265432
  H      -1.191242     -2.321669      0.624747
  H      -1.334416     -0.801012      1.519777
  H      -3.773919     -0.006555      2.107485
  H      -6.017848      0.350730      1.119515
  H      -6.715845     -0.930400     -0.903185
  H      -5.133993     -2.561624     -1.932777
  H      -2.891286     -2.919094     -0.934876
  H      -7.356220     -7.378469      6.954102
  H      -8.613626     -6.535001      6.038150
  H      -7.453476     -7.587660      5.188281
  H      -5.729310     -5.921669      6.222915
  H      -6.327248     -3.856914      5.031854
  H      -7.788500     -4.321077      3.030230
  H      -8.406485     -5.753554      3.835616
  H     -10.118932     -3.589719      2.854041
  H     -11.896405     -2.199682      3.871182
  H     -11.841530     -1.684801      6.313919
  H      -9.984461     -2.586160      7.714019
  H      -8.216920     -4.000363      6.689340
  H      -2.474535     -6.956694      8.482953
  H      -3.930604     -7.066732      7.455392
  H      -4.060186     -6.578858      9.167859
  H      -4.163389     -4.636930      7.803876
  H      -2.589435     -3.665894      6.635544
  H      -0.330075     -4.782491      6.234335
  H      -0.701127     -5.890008      7.565449
  H      -0.855319     -5.049389      9.893393
  H      -0.167641     -3.302880     11.523247
  H       0.648821     -1.089529     10.709344
  H       0.770230     -0.646589      8.258726
  H       0.074845     -2.393825      6.639381
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127213231021
  N      -2.655034     -3.812010      2.541421
  C      -2.147512     -4.761498      1.552171
  C      -2.038133     -6.145736      2.189190
  N      -3.206980     -6.408521      3.083908
  C      -4.413277     -6.820629      2.307092
  C      -5.669812     -6.584199      3.137262
  N      -5.566904     -5.266094      3.758332
  Mo     -3.717751     -4.584534      4.041027
  N      -2.741352     -5.401639      5.549486
  C      -2.082641     -6.692436      5.264264
  C      -2.858091     -7.393103      4.158251
  H      -2.052837     -7.366881      6.136550
  H      -1.027202     -6.550017      4.954698
  H      -3.808298     -7.767641      4.563614
  H      -2.296346     -8.245793      3.735636
  H      -6.548491     -6.669604      2.469294
  H      -5.775177     -7.389502      3.890494
  H      -4.438018     -6.187073      1.409633
  H      -4.328590     -7.876879      1.991095
  H      -1.141525     -4.489887      1.181762
  H      -2.803870     -4.797499      0.661293
  H      -1.141607     -6.183616      2.824127
  H      -1.960413     -6.948328      1.433873
  C       0.504844     -1.963442      3.057027
  N      -0.710931     -2.699805      3.350932
  C      -1.992704     -2.524124      2.646534
  C      -1.861586     -1.755635      1.303824
  C      -3.210070     -1.508743      0.684976
  C      -4.101504     -0.590116      1.260947
  C      -5.378310     -0.398861      0.731516
  C      -5.788592     -1.121709     -0.392118
  C      -4.907390     -2.029531     -0.983294
  C      -3.631887     -2.218930     -0.446990
  C      -7.567816     -6.859195      5.981102
  N      -6.688361     -5.697669      5.925010
  C      -6.619535     -4.878900      4.701065
  C      -7.983942     -4.741611      4.001423
  C      -9.030888     -3.882833      4.672717
  C     -10.051704     -3.324732      3.885283
  C     -11.050172     -2.531780      4.450351
  C     -11.045583     -2.272125      5.823993
  C     -10.033280     -2.814317      6.616992
  C      -9.035888     -3.612613      6.048500
  C      -3.433850     -6.478689      8.278851
  N      -3.249574     -5.065141      7.969829
  C      -2.396705     -4.739849      6.815076
  C      -0.896971     -4.881269      7.178709
  C      -0.433485     -3.845128      8.163937
  C      -0.493258     -4.080796      9.545839
  C      -0.105944     -3.099104     10.459471
  C       0.352222     -1.859028     10.005138
  C       0.420505     -1.612442      8.631436
  C       0.030595     -2.597352      7.721192
  H       0.859674     -2.032210      2.007970
  H       1.304322     -2.346085      3.706764
  H       0.382034     -0.894341      3.294171
  H      -0.548848     -3.698211      3.459232
  H      -2.666189     -1.908628      3.280922
  H      -1.220223     -2.318087      0.608086
  H      -1.355445     -0.799244      1.508219
  H      -3.789614     -0.017075      2.137843
  H      -6.056501      0.319122      1.196883
  H      -6.786790     -0.972622     -0.807470
  H      -5.213656     -2.593301     -1.866874
  H      -2.947869     -2.930506     -0.915716
  H      -7.374191     -7.388757      6.924745
  H      -8.621263     -6.538896      6.001023
  H      -7.456262     -7.590663      5.156957
  H      -5.733699     -5.936517      6.204948
  H      -6.325366     -3.858393      5.024888
  H      -7.773236     -4.317784      3.007820
  H      -8.404343     -5.744449      3.814091
  H     -10.057912     -3.511993      2.808061
  H     -11.831168     -2.108723      3.815189
  H     -11.822520     -1.648211      6.269471
  H     -10.015366     -2.615738      7.690721
  H      -8.251345     -4.040619      6.675108
  H      -2.463011     -6.945503      8.502560
  H      -3.917785     -7.068634      7.473916
  H      -4.051512     -6.572859      9.183643
  H      -4.165048     -4.642297      7.801221
  H      -2.583196     -3.665374      6.640497
  H      -0.327448     -4.778909      6.242757
  H      -0.695081     -5.889853      7.571018
  H      -0.858078     -5.045787      9.903670
  H      -0.164967     -3.299924     11.532146
  H       0.657023     -1.089259     10.716576
  H       0.781262     -0.648976      8.265397
  H       0.083513     -2.396905      6.647622
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127459067668
  N      -2.649440     -3.815959      2.544750
  C      -2.150693     -4.767433      1.551968
  C      -2.029043     -6.148230      2.194563
  N      -3.196868     -6.415036      3.089337
  C      -4.400751     -6.832978      2.311836
  C      -5.659710     -6.594390      3.137949
  N      -5.560561     -5.273848      3.754861
  Mo     -3.713855     -4.589345      4.043166
  N      -2.734953     -5.403987      5.552695
  C      -2.070514     -6.690825      5.269171
  C      -2.843844     -7.396090      4.164644
  H      -2.037603     -7.364516      6.142337
  H      -1.015334     -6.544395      4.960118
  H      -3.792610     -7.772989      4.571433
  H      -2.279432     -8.247988      3.743889
  H      -6.536840     -6.682765      2.468375
  H      -5.765404     -7.396850      3.894000
  H      -4.424352     -6.204337      1.411046
  H      -4.313614     -7.890739      2.001718
  H      -1.151206     -4.492185      1.167198
  H      -2.819207     -4.810945      0.670471
  H      -1.132938     -6.174176      2.830800
  H      -1.943283     -6.954673      1.443995
  C       0.515914     -1.954042      3.036102
  N      -0.688143     -2.713098      3.318765
  C      -1.982973     -2.529956      2.642677
  C      -1.879435     -1.757990      1.298264
  C      -3.238761     -1.518308      0.701365
  C      -4.128459     -0.608653      1.294300
  C      -5.415790     -0.427204      0.786478
  C      -5.838457     -1.150631     -0.332216
  C      -4.959124     -2.049289     -0.940425
  C      -3.673268     -2.229251     -0.425555
  C      -7.582757     -6.869828      5.954970
  N      -6.697602     -5.711517      5.911510
  C      -6.618324     -4.886844      4.691570
  C      -7.977808     -4.739680      3.984243
  C      -9.016532     -3.867749      4.651495
  C     -10.006614     -3.265631      3.855428
  C     -10.997134     -2.460831      4.418067
  C     -11.014595     -2.233164      5.797815
  C     -10.032055     -2.818337      6.599481
  C      -9.042864     -3.628559      6.033490
  C      -3.429274     -6.470806      8.282479
  N      -3.252219     -5.057340      7.967526
  C      -2.392666     -4.736959      6.816539
  C      -0.894805     -4.877907      7.184831
  C      -0.436547     -3.842271      8.173484
  C      -0.487274     -4.081542      9.554810
  C      -0.100331     -3.099435     10.468238
  C       0.345429     -1.854643     10.014442
  C       0.402549     -1.603472      8.640989
  C       0.014928     -2.589497      7.731067
  H       0.864249     -1.988446      1.982302
  H       1.325010     -2.344247      3.669438
  H       0.381906     -0.892573      3.302745
  H      -0.511550     -3.713136      3.399523
  H      -2.639894     -1.915458      3.295617
  H      -1.245234     -2.317899      0.593706
  H      -1.373889     -0.799841      1.496578
  H      -3.807640     -0.035437      2.167851
  H      -6.092561      0.283409      1.265278
  H      -6.844841     -1.008946     -0.730567
  H      -5.275327     -2.613433     -1.820323
  H      -2.991589     -2.935013     -0.906505
  H      -7.400593     -7.402883      6.899047
  H      -8.634783     -6.544590      5.966448
  H      -7.467272     -7.598987      5.129444
  H      -5.743726     -5.959557      6.185311
  H      -6.322431     -3.869176      5.022771
  H      -7.760591     -4.320852      2.990170
  H      -8.407548     -5.739237      3.800045
  H      -9.994078     -3.428062      2.773830
  H     -11.754159     -2.003222      3.776446
  H     -11.785069     -1.600009      6.241638
  H     -10.030840     -2.644079      7.677978
  H      -8.279124     -4.086839      6.665817
  H      -2.458143     -6.929844      8.520597
  H      -3.899341     -7.066854      7.473813
  H      -4.058578     -6.564288      9.179553
  H      -4.170038     -4.645112      7.783724
  H      -2.573750     -3.662439      6.636040
  H      -0.322663     -4.769659      6.250958
  H      -0.689419     -5.887391      7.573038
  H      -0.842726     -5.050038      9.912939
  H      -0.150029     -3.304046     11.540712
  H       0.648845     -1.084883     10.726481
  H       0.753265     -0.636096      8.275353
  H       0.059468     -2.386522      6.657472
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.113161384559
  N      -2.634128     -3.815939      2.559568
  C      -2.142473     -4.766215      1.562304
  C      -2.029364     -6.150377      2.201885
  N      -3.202349     -6.415055      3.091436
  C      -4.405201     -6.824076      2.308093
  C      -5.665558     -6.582448      3.130708
  N      -5.564200     -5.263801      3.751586
  Mo     -3.713160     -4.588809      4.048185
  N      -2.741086     -5.411438      5.556725
  C      -2.083758     -6.701974      5.274399
  C      -2.858368     -7.400352      4.166275
  H      -2.057489     -7.377907      6.146537
  H      -1.025891     -6.562070      4.968913
  H      -3.810712     -7.772316      4.569719
  H      -2.297250     -8.255416      3.746757
  H      -6.540941     -6.666225      2.457810
  H      -5.776334     -7.386420      3.884830
  H      -4.422045     -6.192243      1.408879
  H      -4.323228     -7.881661      1.995672
  H      -1.141067     -4.493849      1.178974
  H      -2.811771     -4.803811      0.680908
  H      -1.135428     -6.180507      2.841612
  H      -1.943603     -6.955069      1.449918
  C       0.535056     -1.957503      2.997096
  N      -0.652471     -2.739345      3.304851
  C      -1.961699     -2.537323      2.655469
  C      -1.873172     -1.764541      1.312128
  C      -3.231461     -1.519766      0.731391
  C      -4.108002     -0.600900      1.327544
  C      -5.389196     -0.412023      0.836544
  C      -5.819232     -1.137125     -0.267528
  C      -4.953972     -2.045858     -0.878728
  C      -3.674391     -2.233303     -0.381149
  C      -7.608052     -6.867099      5.932489
  N      -6.719370     -5.710644      5.899878
  C      -6.627960     -4.881183      4.684235
  C      -7.978595     -4.739765      3.973906
  C      -9.018817     -3.871235      4.639542
  C      -9.976911     -3.296867      3.885426
  C     -10.965624     -2.505802      4.458683
  C     -11.013065     -2.261933      5.802586
  C     -10.062870     -2.817343      6.560242
  C      -9.074155     -3.618414      5.988562
  C      -3.431564     -6.481025      8.279307
  N      -3.256096     -5.067657      7.971571
  C      -2.398172     -4.745436      6.821208
  C      -0.895652     -4.878016      7.184684
  C      -0.439684     -3.833029      8.162197
  C      -0.493852     -4.052179      9.545786
  C      -0.112515     -3.057269     10.445349
  C       0.333438     -1.820215      9.977109
  C       0.398763     -1.589601      8.600478
  C       0.015954     -2.588611      7.702488
  H       0.864199     -1.955308      1.925418
  H       1.365533     -2.366755      3.604935
  H       0.390051     -0.898456      3.287835
  H      -0.469688     -3.735516      3.366081
  H      -2.604736     -1.922733      3.324815
  H      -1.249675     -2.327239      0.601191
  H      -1.362954     -0.810063      1.507623
  H      -3.780603     -0.024849      2.190088
  H      -6.055399      0.306117      1.317525
  H      -6.820710     -0.989363     -0.652172
  H      -5.276160     -2.611745     -1.747186
  H      -3.002709     -2.945654     -0.863875
  H      -7.433420     -7.404836      6.875986
  H      -8.658990     -6.537590      5.938579
  H      -7.490600     -7.594131      5.104684
  H      -5.768168     -5.961814      6.177380
  H      -6.336756     -3.866021      5.023489
  H      -7.760673     -4.330937      2.982211
  H      -8.398809     -5.736242      3.795055
  H      -9.940231     -3.473166      2.833186
  H     -11.696636     -2.072697      3.853357
  H     -11.782646     -1.638168      6.253329
  H     -10.085125     -2.630106      7.610344
  H      -8.334366     -4.055425      6.588683
  H      -2.461802     -6.940199      8.509359
  H      -3.904361     -7.072466      7.473930
  H      -4.057086     -6.578882      9.173764
  H      -4.176362     -4.656681      7.790403
  H      -2.582703     -3.669908      6.640325
  H      -0.327429     -4.768151      6.249950
  H      -0.681412     -5.884280      7.576280
  H      -0.851334     -5.014470      9.916621
  H      -0.167630     -3.244880     11.517877
  H       0.632313     -1.040297     10.679547
  H       0.752408     -0.628692      8.222472
  H       0.071681     -2.404208      6.623693
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127133790190
  N      -2.631035     -3.811225      2.580131
  C      -2.144701     -4.756562      1.575513
  C      -2.034740     -6.145730      2.203982
  N      -3.206650     -6.414915      3.093822
  C      -4.411939     -6.818901      2.312352
  C      -5.669190     -6.581633      3.140644
  N      -5.567459     -5.265426      3.768336
  Mo     -3.712998     -4.593912      4.058805
  N      -2.736990     -5.422480      5.559374
  C      -2.083053     -6.713410      5.272687
  C      -2.861883     -7.405954      4.163526
  H      -2.056042     -7.391234      6.141793
  H      -1.026294     -6.574822      4.965019
  H      -3.813544     -7.778622      4.566893
  H      -2.302994     -8.259525      3.738890
  H      -6.546375     -6.663102      2.469403
  H      -5.777475     -7.389737      3.891250
  H      -4.432101     -6.182598      1.416108
  H      -4.331997     -7.875181      1.994402
  H      -1.142746     -4.484773      1.192566
  H      -2.815572     -4.785002      0.694882
  H      -1.139416     -6.182112      2.841541
  H      -1.952549     -6.944524      1.446289
  C       0.537204     -1.963332      2.981744
  N      -0.637644     -2.756229      3.323295
  C      -1.953836     -2.539442      2.679431
  C      -1.863130     -1.766811      1.335158
  C      -3.222921     -1.513806      0.757473
  C      -4.093757     -0.589104      1.357370
  C      -5.379306     -0.396283      0.867759
  C      -5.819404     -1.122900     -0.239412
  C      -4.959297     -2.036544     -0.854388
  C      -3.675027     -2.227548     -0.358030
  C      -7.612446     -6.887407      5.943395
  N      -6.726552     -5.726400      5.915416
  C      -6.633296     -4.890677      4.701482
  C      -7.983233     -4.747761      3.978228
  C      -9.032687     -3.880448      4.632507
  C     -10.005496     -3.280526      3.818816
  C     -11.007496     -2.479138      4.365932
  C     -11.055534     -2.249440      5.745406
  C     -10.089121     -2.834713      6.567663
  C      -9.088479     -3.642199      6.017645
  C      -3.415305     -6.485419      8.291324
  N      -3.241758     -5.073691      7.978713
  C      -2.391749     -4.754808      6.821458
  C      -0.884015     -4.879402      7.178598
  C      -0.425542     -3.827474      8.145829
  C      -0.471062     -4.040426      9.529271
  C      -0.087672     -3.041720     10.422328
  C       0.351445     -1.806540      9.948477
  C       0.409294     -1.581697      8.571622
  C       0.025309     -2.584815      7.678978
  H       0.850242     -1.954052      1.902913
  H       1.382908     -2.376945      3.580202
  H       0.384920     -0.905566      3.268569
  H      -0.452927     -3.749820      3.381137
  H      -2.592963     -1.924051      3.354763
  H      -1.244345     -2.332266      0.619307
  H      -1.347105     -0.816126      1.530287
  H      -3.758743     -0.012438      2.221407
  H      -6.041756      0.325169      1.351614
  H      -6.825218     -0.973187     -0.623222
  H      -5.289165     -2.604136     -1.725329
  H      -3.007182     -2.943514     -0.844392
  H      -7.436648     -7.427767      6.886357
  H      -8.664617     -6.561755      5.949845
  H      -7.492368     -7.612050      5.112718
  H      -5.774571     -5.972991      6.193423
  H      -6.343371     -3.875108      5.048280
  H      -7.755037     -4.331783      2.986548
  H      -8.406002     -5.746700      3.788846
  H      -9.968234     -3.446364      2.739684
  H     -11.749825     -2.025249      3.712630
  H     -11.834782     -1.618346      6.177151
  H     -10.111979     -2.658045      7.645345
  H      -8.338599     -4.097213      6.664134
  H      -2.440564     -6.944174      8.515713
  H      -3.894680     -7.080385      7.491142
  H      -4.034975     -6.579474      9.192201
  H      -4.164270     -4.662832      7.806240
  H      -2.583402     -3.679887      6.639163
  H      -0.321057     -4.770981      6.240909
  H      -0.664904     -5.882349      7.575702
  H      -0.823489     -5.001759      9.905154
  H      -0.135050     -3.224522     11.494139
  H       0.652198     -1.023090     10.645747
  H       0.758766     -0.622214      8.188668
  H       0.077319     -2.404750      6.599125
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.120820205355
  N      -2.629969     -3.816327      2.539171
  C      -2.133846     -4.772553      1.548538
  C      -2.011680     -6.150662      2.192354
  N      -3.180329     -6.416744      3.084686
  C      -4.382907     -6.836861      2.307638
  C      -5.642465     -6.599920      3.133101
  N      -5.547693     -5.278867      3.747944
  Mo     -3.701589     -4.588605      4.030201
  N      -2.723661     -5.396939      5.543308
  C      -2.057794     -6.683179      5.266885
  C      -2.826410     -7.394183      4.161872
  H      -2.027367     -7.353573      6.144649
  H      -1.000997     -6.537585      4.962267
  H      -3.774498     -7.773461      4.567400
  H      -2.259452     -8.245204      3.742971
  H      -6.519029     -6.692413      2.464110
  H      -5.745368     -7.400704      3.890054
  H      -4.407349     -6.209059      1.407569
  H      -4.293491     -7.894355      1.998473
  H      -1.136398     -4.500686      1.162474
  H      -2.803068     -4.816674      0.670381
  H      -1.117690     -6.174441      2.830201
  H      -1.922394     -6.958741      1.442969
  C       0.524484     -1.949394      3.020806
  N      -0.663872     -2.705971      3.306799
  C      -1.960677     -2.528240      2.629121
  C      -1.867429     -1.755032      1.275931
  C      -3.250651     -1.525955      0.686451
  C      -4.145769     -0.631372      1.294702
  C      -5.474592     -0.474183      0.794942
  C      -5.927389     -1.201126     -0.332797
  C      -5.039639     -2.080338     -0.956177
  C      -3.713442     -2.238254     -0.448962
  C      -7.566231     -6.853618      5.951064
  N      -6.686638     -5.704523      5.899385
  C      -6.607545     -4.891599      4.682345
  C      -7.966093     -4.745045      3.989355
  C      -8.989313     -3.855471      4.660393
  C      -9.982597     -3.226317      3.878382
  C     -10.955751     -2.400320      4.447125
  C     -10.952205     -2.177610      5.816597
  C      -9.967792     -2.787486      6.600340
  C      -8.996591     -3.618043      6.027897
  C      -3.438816     -6.502644      8.239009
  N      -3.250878     -5.072454      7.953869
  C      -2.389219     -4.735072      6.812448
  C      -0.904290     -4.874278      7.189172
  C      -0.462534     -3.839844      8.196009
  C      -0.538866     -4.083366      9.587945
  C      -0.170070     -3.102455     10.515599
  C       0.289098     -1.854776     10.064467
  C       0.371873     -1.598197      8.681025
  C      -0.002754     -2.582827      7.758835
  H       0.847747     -2.010289      1.999217
  H       1.326348     -2.309928      3.656695
  H       0.399020     -0.909094      3.264148
  H      -0.481850     -3.704053      3.386163
  H      -2.610250     -1.912199      3.279820
  H      -1.231621     -2.308413      0.568571
  H      -1.365940     -0.787143      1.466724
  H      -3.804250     -0.057725      2.173960
  H      -6.158023      0.219816      1.287291
  H      -6.965242     -1.078875     -0.724569
  H      -5.377242     -2.646167     -1.841956
  H      -3.026562     -2.929789     -0.943357
  H      -7.383520     -7.377022      6.890888
  H      -8.616534     -6.529056      5.964938
  H      -7.448048     -7.584463      5.133339
  H      -5.733628     -5.958878      6.174518
  H      -6.315111     -3.879178      5.009433
  H      -7.757102     -4.339054      2.997772
  H      -8.400728     -5.741627      3.816975
  H      -9.984195     -3.384503      2.801543
  H     -11.717566     -1.916535      3.812428
  H     -11.707649     -1.528586      6.266674
  H      -9.952526     -2.615973      7.670647
  H      -8.228550     -4.098701      6.648206
  H      -2.472347     -6.977747      8.471089
  H      -3.912802     -7.080950      7.404385
  H      -4.071074     -6.614448      9.136671
  H      -4.160126     -4.655975      7.774372
  H      -2.567534     -3.662637      6.642352
  H      -0.326768     -4.757782      6.258287
  H      -0.704195     -5.886755      7.567808
  H      -0.904364     -5.054146      9.945175
  H      -0.244976     -3.308872     11.596527
  H       0.580026     -1.085766     10.787549
  H       0.730365     -0.627023      8.319547
  H       0.056724     -2.377716      6.682691
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.121177378342
  N      -2.641954     -3.827071      2.549435
  C      -2.141029     -4.786125      1.562634
  C      -2.014226     -6.159761      2.211921
  N      -3.186452     -6.424610      3.099781
  C      -4.383697     -6.849832      2.316156
  C      -5.650167     -6.613447      3.131639
  N      -5.562993     -5.290946      3.745497
  Mo     -3.722194     -4.595381      4.037882
  N      -2.746988     -5.396369      5.556546
  C      -2.075272     -6.682102      5.286827
  C      -2.835743     -7.398460      4.181020
  H      -2.045855     -7.348875      6.167788
  H      -1.018285     -6.534590      4.984997
  H      -3.784431     -7.778915      4.584091
  H      -2.264836     -8.248579      3.766612
  H      -6.522128     -6.708993      2.457072
  H      -5.756760     -7.412539      3.889334
  H      -4.405021     -6.225285      1.413819
  H      -4.289417     -7.907905      2.010111
  H      -1.143106     -4.513271      1.174195
  H      -2.811088     -4.835308      0.682754
  H      -1.122368     -6.178014      2.853653
  H      -1.918715     -6.970979      1.465708
  C       0.500932     -1.903437      3.042177
  N      -0.685779     -2.693505      3.306968
  C      -1.977782     -2.532818      2.637005
  C      -1.888378     -1.758737      1.294894
  C      -3.250987     -1.537540      0.700180
  C      -4.157295     -0.655539      1.284883
  C      -5.441857     -0.482404      0.784443
  C      -5.839943     -1.181235     -0.318611
  C      -4.945923     -2.054140     -0.919766
  C      -3.664866     -2.228642     -0.412696
  C      -7.613376     -6.881801      5.924273
  N      -6.724304     -5.729738      5.888450
  C      -6.632637     -4.902195      4.669617
  C      -7.993981     -4.736882      3.956542
  C      -9.011047     -3.850962      4.634950
  C      -9.987657     -3.205865      3.852443
  C     -10.950179     -2.397430      4.444072
  C     -10.949988     -2.213454      5.843131
  C      -9.983488     -2.832556      6.621227
  C      -9.023135     -3.645664      6.026634
  C      -3.449980     -6.476088      8.271053
  N      -3.268721     -5.055511      7.969710
  C      -2.410825     -4.726513      6.818098
  C      -0.917143     -4.865566      7.182417
  C      -0.452097     -3.831002      8.172600
  C      -0.489554     -4.077710      9.542641
  C      -0.085798     -3.099623     10.449235
  C       0.370648     -1.852853      9.993041
  C       0.407405     -1.593943      8.635566
  C      -0.002012     -2.574312      7.738443
  H       0.838784     -1.951459      2.023472
  H       1.299032     -2.248823      3.670593
  H       0.355606     -0.855352      3.311114
  H      -0.480800     -3.700091      3.369696
  H      -2.625427     -1.918402      3.283701
  H      -1.246585     -2.306759      0.598314
  H      -1.401364     -0.786207      1.489197
  H      -3.852433     -0.096176      2.147653
  H      -6.130910      0.207212      1.259281
  H      -6.840587     -1.042973     -0.709381
  H      -5.242794     -2.599905     -1.786717
  H      -2.969240     -2.910258     -0.887616
  H      -7.439750     -7.416837      6.866676
  H      -8.665366     -6.554421      5.929498
  H      -7.493201     -7.607473      5.100467
  H      -5.767943     -5.987009      6.167330
  H      -6.333593     -3.889274      5.005480
  H      -7.774181     -4.309085      2.965801
  H      -8.442578     -5.736931      3.762805
  H      -9.986110     -3.335472      2.754041
  H     -11.699402     -1.900858      3.809179
  H     -11.696534     -1.580172      6.313020
  H      -9.970383     -2.690738      7.715403
  H      -8.265415     -4.138768      6.650243
  H      -2.481705     -6.941008      8.504089
  H      -3.917955     -7.062276      7.448088
  H      -4.084195     -6.579830      9.173662
  H      -4.180052     -4.639022      7.789857
  H      -2.593214     -3.655319      6.639424
  H      -0.352821     -4.755527      6.239060
  H      -0.709355     -5.876124      7.568441
  H      -0.847167     -5.047878      9.898198
  H      -0.129341     -3.309668     11.518113
  H       0.689280     -1.087227     10.696704
  H       0.757913     -0.624121      8.273709
  H       0.020529     -2.365547      6.686131
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124732942094
  N      -2.636527     -3.824590      2.575815
  C      -2.147475     -4.772177      1.572768
  C      -2.029894     -6.157673      2.205244
  N      -3.200005     -6.428354      3.095658
  C      -4.403636     -6.839251      2.314222
  C      -5.664550     -6.603727      3.137036
  N      -5.567145     -5.286538      3.762655
  Mo     -3.718619     -4.606981      4.053209
  N      -2.736307     -5.424735      5.553332
  C      -2.071774     -6.709962      5.271372
  C      -2.846225     -7.414353      4.166527
  H      -2.037186     -7.382243      6.145058
  H      -1.016445     -6.565067      4.961461
  H      -3.793661     -7.795052      4.571836
  H      -2.280578     -8.263272      3.742260
  H      -6.539385     -6.688160      2.463373
  H      -5.773706     -7.410766      3.888840
  H      -4.424848     -6.204305      1.417212
  H      -4.317935     -7.895618      1.997201
  H      -1.147146     -4.498868      1.185402
  H      -2.820833     -4.804534      0.693164
  H      -1.134831     -6.187600      2.843555
  H      -1.942630     -6.959654      1.450517
  C       0.527334     -1.921780      3.003207
  N      -0.652570     -2.742604      3.327648
  C      -1.959575     -2.549729      2.672420
  C      -1.872854     -1.782578      1.327659
  C      -3.229008     -1.534188      0.748383
  C      -4.095080     -0.599450      1.358577
  C      -5.364070     -0.396030      0.874117
  C      -5.804744     -1.130279     -0.243976
  C      -4.951583     -2.057570     -0.870221
  C      -3.680300     -2.255084     -0.377535
  C      -7.627968     -6.907870      5.922830
  N      -6.731217     -5.747659      5.905592
  C      -6.634292     -4.905816      4.690225
  C      -7.989414     -4.741490      3.966148
  C      -9.021725     -3.865352      4.635824
  C      -9.987616     -3.237145      3.841126
  C     -10.971251     -2.429567      4.408809
  C     -11.004729     -2.227498      5.796346
  C     -10.043683     -2.839469      6.600798
  C      -9.060972     -3.653286      6.029554
  C      -3.434327     -6.471864      8.274428
  N      -3.256894     -5.068635      7.963644
  C      -2.398772     -4.749348      6.811006
  C      -0.892640     -4.876536      7.177262
  C      -0.444874     -3.824616      8.148665
  C      -0.483409     -4.037280      9.530382
  C      -0.098780     -3.036280     10.421528
  C       0.333370     -1.800884      9.944277
  C       0.375116     -1.574290      8.569196
  C      -0.011319     -2.579158      7.681584
  H       0.870209     -1.919492      1.922349
  H       1.375917     -2.297310      3.616989
  H       0.350322     -0.845672      3.300095
  H      -0.456094     -3.738366      3.379383
  H      -2.597344     -1.928425      3.336978
  H      -1.250796     -2.349896      0.617914
  H      -1.362052     -0.827541      1.514590
  H      -3.758877     -0.018293      2.229663
  H      -6.021362      0.334949      1.364877
  H      -6.800335     -0.972622     -0.623957
  H      -5.282726     -2.629993     -1.748986
  H      -3.014703     -2.978298     -0.869259
  H      -7.460035     -7.459989      6.867094
  H      -8.679686     -6.577345      5.925901
  H      -7.509028     -7.629343      5.086235
  H      -5.781661     -6.002723      6.182063
  H      -6.335152     -3.890295      5.039827
  H      -7.759184     -4.310060      2.974503
  H      -8.427396     -5.738338      3.767237
  H      -9.961804     -3.380269      2.755721
  H     -11.706797     -1.953893      3.771231
  H     -11.771089     -1.591933      6.243422
  H     -10.054922     -2.686044      7.686174
  H      -8.314527     -4.131328      6.659998
  H      -2.462392     -6.929044      8.510033
  H      -3.899878     -7.063009      7.470824
  H      -4.065341     -6.560385      9.165609
  H      -4.182193     -4.652479      7.783768
  H      -2.586457     -3.675025      6.622547
  H      -0.322430     -4.768728      6.243219
  H      -0.677882     -5.881408      7.574422
  H      -0.825630     -4.999462      9.908012
  H      -0.139152     -3.219986     11.494112
  H       0.635808     -1.017020     10.639644
  H       0.712344     -0.612604      8.186328
  H       0.019784     -2.396318      6.602034
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.122660619983
  N      -2.616439     -3.807586      2.573925
  C      -2.135358     -4.752371      1.564821
  C      -2.026477     -6.143524      2.191179
  N      -3.197446     -6.414519      3.081852
  C      -4.405000     -6.819663      2.305499
  C      -5.659050     -6.586909      3.139714
  N      -5.557754     -5.271487      3.767705
  Mo     -3.702886     -4.594183      4.045111
  N      -2.723127     -5.423913      5.541220
  C      -2.067898     -6.712264      5.256593
  C      -2.848143     -7.407870      4.148275
  H      -2.038923     -7.387724      6.127290
  H      -1.010745     -6.573042      4.948462
  H      -3.798795     -7.784516      4.552270
  H      -2.287966     -8.259301      3.720308
  H      -6.539006     -6.669290      2.472080
  H      -5.762505     -7.396702      3.890285
  H      -4.430785     -6.181752      1.410281
  H      -4.323098     -7.875277      1.985221
  H      -1.134093     -4.482942      1.177108
  H      -2.809848     -4.775431      0.687048
  H      -1.131338     -6.180435      2.829331
  H      -1.943376     -6.941439      1.433072
  C       0.542877     -1.976746      2.985058
  N      -0.616915     -2.763276      3.332190
  C      -1.930207     -2.543135      2.672738
  C      -1.839821     -1.768668      1.322099
  C      -3.214283     -1.521848      0.744360
  C      -4.112533     -0.638451      1.359361
  C      -5.439825     -0.472826      0.867754
  C      -5.886908     -1.172632     -0.262968
  C      -4.990798     -2.034640     -0.890759
  C      -3.669799     -2.206279     -0.392703
  C      -7.589683     -6.875609      5.946714
  N      -6.706274     -5.720223      5.912857
  C      -6.618534     -4.894716      4.702426
  C      -7.968883     -4.748066      4.000338
  C      -9.006977     -3.872156      4.665851
  C      -9.981171     -3.252428      3.863663
  C     -10.980040     -2.432577      4.407164
  C     -11.023915     -2.203932      5.768966
  C     -10.052133     -2.811960      6.588338
  C      -9.053521     -3.638123      6.039722
  C      -3.444803     -6.491195      8.252029
  N      -3.252033     -5.071294      7.951574
  C      -2.386323     -4.750883      6.803803
  C      -0.888282     -4.882688      7.183102
  C      -0.452616     -3.828094      8.163017
  C      -0.508513     -4.041113      9.562085
  C      -0.134076     -3.039873     10.464419
  C       0.303245     -1.803670      9.990839
  C       0.366327     -1.574424      8.595505
  C      -0.009774     -2.581041      7.690674
  H       0.855139     -1.994949      1.901481
  H       1.399164     -2.354936      3.608774
  H       0.389604     -0.926718      3.251809
  H      -0.436587     -3.745976      3.388807
  H      -2.564546     -1.914039      3.344673
  H      -1.212361     -2.332186      0.606124
  H      -1.331288     -0.811622      1.510891
  H      -3.777669     -0.090770      2.235363
  H      -6.130605      0.205002      1.361267
  H      -6.924917     -1.040454     -0.647330
  H      -5.322350     -2.576762     -1.776013
  H      -2.976911     -2.885197     -0.888947
  H      -7.411674     -7.412121      6.885587
  H      -8.639682     -6.548905      5.958119
  H      -7.469576     -7.602249      5.118857
  H      -5.762076     -5.972495      6.182288
  H      -6.325098     -3.880867      5.044792
  H      -7.751865     -4.333384      3.014421
  H      -8.388705     -5.738348      3.816295
  H      -9.949371     -3.411693      2.794275
  H     -11.720446     -1.961278      3.757993
  H     -11.802717     -1.557351      6.195530
  H     -10.071068     -2.639761      7.654199
  H      -8.303579     -4.108339      6.675221
  H      -2.480168     -6.964812      8.496742
  H      -3.910959     -7.080185      7.429443
  H      -4.080520     -6.583146      9.140042
  H      -4.168293     -4.652128      7.766030
  H      -2.569505     -3.674136      6.618850
  H      -0.308907     -4.778521      6.258152
  H      -0.684792     -5.887149      7.580609
  H      -0.856393     -5.005647      9.941146
  H      -0.185417     -3.223807     11.540910
  H       0.598900     -1.018686     10.697253
  H       0.711667     -0.609846      8.213025
  H       0.038085     -2.396630      6.592279
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.122992588750
  N      -2.620698     -3.807412      2.573189
  C      -2.132049     -4.761777      1.575404
  C      -2.017661     -6.144024      2.211845
  N      -3.191977     -6.411931      3.097516
  C      -4.390695     -6.829628      2.314709
  C      -5.652791     -6.596294      3.137156
  N      -5.564508     -5.276915      3.757167
  Mo     -3.717358     -4.585125      4.042966
  N      -2.744964     -5.399516      5.554136
  C      -2.081435     -6.687781      5.283274
  C      -2.846395     -7.394547      4.173553
  H      -2.056805     -7.357097      6.161431
  H      -1.022998     -6.546040      4.983081
  H      -3.797599     -7.772576      4.573858
  H      -2.279422     -8.245699      3.755174
  H      -6.527055     -6.688464      2.464457
  H      -5.757122     -7.399434      3.891601
  H      -4.413429     -6.200702      1.414795
  H      -4.300628     -7.886604      2.003772
  H      -1.132122     -4.493691      1.188196
  H      -2.803738     -4.795330      0.696734
  H      -1.125877     -6.172330      2.853206
  H      -1.927043     -6.948297      1.459196
  C       0.515302     -1.947190      3.018225
  N      -0.636097     -2.723604      3.325652
  C      -1.941636     -2.529029      2.663649
  C      -1.855352     -1.760195      1.311795
  C      -3.227583     -1.523596      0.732396
  C      -4.100723     -0.606510      1.339164
  C      -5.407815     -0.433536      0.844623
  C      -5.855261     -1.167149     -0.276570
  C      -4.993259     -2.072734     -0.898500
  C      -3.688732     -2.244430     -0.396892
  C      -7.619320     -6.871984      5.931954
  N      -6.736519     -5.721614      5.894742
  C      -6.637302     -4.897577      4.680207
  C      -7.989117     -4.748732      3.963729
  C      -9.021973     -3.875427      4.633086
  C      -9.990239     -3.248907      3.834362
  C     -10.971573     -2.449254      4.409560
  C     -11.000390     -2.253423      5.803777
  C     -10.041184     -2.853616      6.598223
  C      -9.061918     -3.657920      6.020044
  C      -3.462155     -6.470164      8.259165
  N      -3.268637     -5.046879      7.962215
  C      -2.407635     -4.728631      6.816319
  C      -0.915906     -4.868221      7.186982
  C      -0.446982     -3.825874      8.164128
  C      -0.480205     -4.061523      9.539698
  C      -0.070084     -3.077332     10.434925
  C       0.386881     -1.835310      9.969047
  C       0.422093     -1.585671      8.603233
  C       0.008443     -2.573041      7.711345
  H       0.810458     -1.993018      1.986591
  H       1.332748     -2.300375      3.635857
  H       0.378615     -0.927210      3.272230
  H      -0.433593     -3.722174      3.375479
  H      -2.575671     -1.903312      3.323174
  H      -1.232515     -2.321445      0.599781
  H      -1.347092     -0.799126      1.498461
  H      -3.753759     -0.017529      2.215084
  H      -6.070252      0.284188      1.336747
  H      -6.871629     -1.029793     -0.662178
  H      -5.331011     -2.649929     -1.779895
  H      -3.020024     -2.956407     -0.890442
  H      -7.444943     -7.399506      6.871657
  H      -8.671047     -6.547336      5.936091
  H      -7.494342     -7.598656      5.111944
  H      -5.781715     -5.977236      6.174139
  H      -6.345152     -3.886681      5.019895
  H      -7.766858     -4.327073      2.976327
  H      -8.419919     -5.745454      3.770909
  H      -9.966385     -3.388123      2.741295
  H     -11.713598     -1.965244      3.758347
  H     -11.761646     -1.626512      6.260191
  H     -10.050506     -2.701229      7.685997
  H      -8.310742     -4.137095      6.658769
  H      -2.500797     -6.942028      8.497789
  H      -3.928292     -7.054546      7.430449
  H      -4.102594     -6.574384      9.153983
  H      -4.170048     -4.633813      7.782614
  H      -2.585405     -3.659164      6.633325
  H      -0.350803     -4.767927      6.247471
  H      -0.713719     -5.872605      7.582616
  H      -0.839866     -5.029200      9.907261
  H      -0.109815     -3.278394     11.503239
  H       0.710517     -1.064704     10.666493
  H       0.776572     -0.618451      8.230946
  H       0.032343     -2.373020      6.648483
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123175593071
  N      -2.641450     -3.828404      2.586327
  C      -2.149781     -4.778593      1.585592
  C      -2.025385     -6.160056      2.216664
  N      -3.194443     -6.434457      3.104996
  C      -4.393985     -6.852515      2.319891
  C      -5.659617     -6.622080      3.136939
  N      -5.570495     -5.304156      3.761968
  Mo     -3.727172     -4.614498      4.056828
  N      -2.741095     -5.420250      5.559892
  C      -2.070444     -6.703135      5.283865
  C      -2.837159     -7.414179      4.179467
  H      -2.035097     -7.372471      6.161712
  H      -1.015259     -6.554680      4.976344
  H      -3.782082     -7.799526      4.583348
  H      -2.265947     -8.260109      3.757704
  H      -6.530446     -6.712052      2.460049
  H      -5.768130     -7.427584      3.888076
  H      -4.414824     -6.218830      1.423685
  H      -4.302131     -7.908360      2.003812
  H      -1.154077     -4.503284      1.197162
  H      -2.823622     -4.816082      0.709509
  H      -1.131753     -6.185708      2.854538
  H      -1.933642     -6.962512      1.461650
  C       0.509823     -1.871894      3.009552
  N      -0.664715     -2.712287      3.333167
  C      -1.973867     -2.539719      2.681511
  C      -1.894835     -1.770141      1.337113
  C      -3.249282     -1.536609      0.749873
  C      -4.131741     -0.623563      1.340423
  C      -5.390279     -0.433908      0.847688
  C      -5.795164     -1.151898     -0.251019
  C      -4.929891     -2.060387     -0.859540
  C      -3.669049     -2.244434     -0.359126
  C      -7.646506     -6.918184      5.917472
  N      -6.749195     -5.762121      5.900113
  C      -6.644877     -4.920627      4.681168
  C      -8.000101     -4.752346      3.950393
  C      -9.022473     -3.862767      4.620937
  C      -9.990233     -3.203527      3.834040
  C     -10.954116     -2.379988      4.412919
  C     -10.964147     -2.193213      5.801772
  C     -10.005485     -2.832603      6.587669
  C      -9.044904     -3.659283      6.006611
  C      -3.436885     -6.473787      8.271382
  N      -3.254179     -5.063032      7.969093
  C      -2.401288     -4.748243      6.816884
  C      -0.901032     -4.881686      7.178753
  C      -0.440182     -3.831549      8.146174
  C      -0.477485     -4.046621      9.521526
  C      -0.086898     -3.050253     10.411740
  C       0.353770     -1.814484      9.933322
  C       0.397043     -1.587156      8.563186
  C       0.003668     -2.586650      7.680326
  H       0.837903     -1.875507      1.953767
  H       1.348223     -2.224522      3.606435
  H       0.318500     -0.796226      3.300432
  H      -0.443863     -3.722930      3.371943
  H      -2.615076     -1.927898      3.341779
  H      -1.266787     -2.326942      0.634097
  H      -1.395458     -0.804887      1.522801
  H      -3.814186     -0.043312      2.204837
  H      -6.058629      0.285594      1.326296
  H      -6.782988     -1.007478     -0.638785
  H      -5.241744     -2.628789     -1.729478
  H      -2.994395     -2.955607     -0.839292
  H      -7.481580     -7.466571      6.861361
  H      -8.697767     -6.587087      5.917316
  H      -7.525870     -7.639527      5.085239
  H      -5.791052     -6.025461      6.184054
  H      -6.348393     -3.907780      5.027609
  H      -7.763880     -4.323122      2.955356
  H      -8.451116     -5.752319      3.751101
  H      -9.978719     -3.337555      2.747099
  H     -11.694787     -1.875560      3.781615
  H     -11.711918     -1.546978      6.260127
  H     -10.001037     -2.687890      7.672222
  H      -8.293885     -4.161883      6.630437
  H      -2.465990     -6.939887      8.505006
  H      -3.906879     -7.058591      7.455988
  H      -4.071699     -6.568070      9.166368
  H      -4.174537     -4.640540      7.794044
  H      -2.583508     -3.678286      6.630067
  H      -0.334070     -4.778503      6.237864
  H      -0.691649     -5.885598      7.578221
  H      -0.828212     -5.007672      9.900712
  H      -0.131755     -3.234875     11.488801
  H       0.660697     -1.033665     10.627050
  H       0.741691     -0.627049      8.178377
  H       0.035224     -2.405347      6.611816
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123571097554
  N      -2.606278     -3.818680      2.573729
  C      -2.132387     -4.767720      1.564986
  C      -2.035067     -6.160235      2.192325
  N      -3.211606     -6.421400      3.079931
  C      -4.420406     -6.817486      2.298878
  C      -5.676143     -6.576810      3.128197
  N      -5.567803     -5.262707      3.757852
  Mo     -3.709461     -4.596769      4.039088
  N      -2.737612     -5.427029      5.537864
  C      -2.087374     -6.720704      5.257485
  C      -2.869889     -7.415583      4.149673
  H      -2.064848     -7.395150      6.131814
  H      -1.027113     -6.589161      4.950034
  H      -3.823974     -7.787267      4.553114
  H      -2.312428     -8.271238      3.724111
  H      -6.554520     -6.653381      2.457430
  H      -5.787704     -7.386606      3.878160
  H      -4.438743     -6.177995      1.403934
  H      -4.344988     -7.873226      1.978357
  H      -1.128034     -4.506720      1.176706
  H      -2.807809     -4.783866      0.687010
  H      -1.141547     -6.205050      2.833700
  H      -1.954800     -6.959322      1.433985
  C       0.557371     -1.944966      2.996427
  N      -0.610565     -2.765837      3.339741
  C      -1.915269     -2.557327      2.677727
  C      -1.820375     -1.789505      1.331742
  C      -3.185671     -1.533894      0.752858
  C      -4.072920     -0.632686      1.370590
  C      -5.384503     -0.459181      0.883654
  C      -5.830804     -1.164551     -0.244465
  C      -4.946324     -2.045179     -0.876915
  C      -3.639904     -2.224359     -0.382459
  C      -7.615302     -6.872293      5.921903
  N      -6.720172     -5.714594      5.899139
  C      -6.630532     -4.880217      4.688911
  C      -7.982470     -4.727190      3.979553
  C      -9.018211     -3.864968      4.658025
  C      -9.982275     -3.249962      3.860091
  C     -10.971984     -2.462487      4.435278
  C     -11.016004     -2.262918      5.830272
  C     -10.054001     -2.865290      6.644419
  C      -9.064587     -3.658350      6.063652
  C      -3.451468     -6.478389      8.263166
  N      -3.260539     -5.071865      7.955293
  C      -2.397134     -4.753260      6.798720
  C      -0.892988     -4.885365      7.171160
  C      -0.460193     -3.819247      8.144329
  C      -0.498857     -4.016501      9.538601
  C      -0.121669     -3.004937     10.432087
  C       0.299646     -1.773537      9.950620
  C       0.341109     -1.559617      8.561486
  C      -0.036127     -2.576581      7.667488
  H       0.884724     -1.950661      1.908973
  H       1.421494     -2.297458      3.616968
  H       0.369642     -0.866894      3.279872
  H      -0.420577     -3.756114      3.384005
  H      -2.544003     -1.928348      3.345881
  H      -1.197775     -2.354610      0.615414
  H      -1.309634     -0.836067      1.522367
  H      -3.743791     -0.087160      2.242329
  H      -6.066635      0.232924      1.381043
  H      -6.859097     -1.026205     -0.627864
  H      -5.272225     -2.583465     -1.758060
  H      -2.955113     -2.915661     -0.882375
  H      -7.441635     -7.425184      6.862973
  H      -8.665217     -6.538356      5.932284
  H      -7.501468     -7.596036      5.086103
  H      -5.780495     -5.975094      6.166598
  H      -6.335788     -3.864391      5.036789
  H      -7.765986     -4.301782      2.993820
  H      -8.403756     -5.722708      3.779848
  H      -9.948616     -3.390342      2.768865
  H     -11.700516     -2.002454      3.800265
  H     -11.787735     -1.644180      6.284637
  H     -10.072910     -2.716691      7.738886
  H      -8.323017     -4.121951      6.691543
  H      -2.486328     -6.941774      8.507000
  H      -3.910625     -7.066892      7.455092
  H      -4.089100     -6.566034      9.147686
  H      -4.188302     -4.644333      7.773270
  H      -2.582293     -3.671749      6.612027
  H      -0.311156     -4.783830      6.240118
  H      -0.687295     -5.894345      7.575426
  H      -0.832023     -4.977394      9.922665
  H      -0.156343     -3.177101     11.506374
  H       0.598763     -0.980018     10.647974
  H       0.671784     -0.598924      8.173717
  H      -0.005426     -2.404356      6.573850
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123021234305
  N      -2.613911     -3.819393      2.585162
  C      -2.130107     -4.766388      1.578164
  C      -2.014145     -6.153635      2.207542
  N      -3.185643     -6.427999      3.095007
  C      -4.387175     -6.843277      2.314728
  C      -5.647307     -6.615570      3.141846
  N      -5.557083     -5.298742      3.767720
  Mo     -3.709123     -4.606960      4.048929
  N      -2.728624     -5.424243      5.552023
  C      -2.064825     -6.709073      5.275634
  C      -2.833906     -7.413980      4.166137
  H      -2.035557     -7.379728      6.150274
  H      -1.008037     -6.565086      4.972457
  H      -3.782531     -7.795937      4.567951
  H      -2.266340     -8.261804      3.742803
  H      -6.523519     -6.705448      2.471029
  H      -5.748893     -7.423283      3.893398
  H      -4.413217     -6.208793      1.418149
  H      -4.296926     -7.899345      1.997748
  H      -1.130797     -4.494990      1.187693
  H      -2.806323     -4.794876      0.701573
  H      -1.120825     -6.184585      2.847827
  H      -1.924304     -6.952769      1.450417
  C       0.525209     -1.950794      2.996853
  N      -0.619552     -2.748563      3.332366
  C      -1.934070     -2.545687      2.677440
  C      -1.858612     -1.769255      1.324453
  C      -3.239813     -1.521960      0.758956
  C      -4.114611     -0.610855      1.386403
  C      -5.430851     -0.423889      0.909551
  C      -5.893087     -1.139583     -0.221562
  C      -5.027157     -2.037558     -0.863992
  C      -3.714386     -2.224918     -0.379234
  C      -7.603055     -6.896137      5.936446
  N      -6.718362     -5.745147      5.906465
  C      -6.624357     -4.919853      4.694682
  C      -7.974588     -4.765798      3.984434
  C      -9.010090     -3.880363      4.645337
  C      -9.974420     -3.234385      3.843942
  C     -10.970334     -2.397826      4.379701
  C     -11.020718     -2.179201      5.728803
  C     -10.060159     -2.812557      6.546147
  C      -9.063195     -3.656903      6.007830
  C      -3.459888     -6.485312      8.255145
  N      -3.267029     -5.066806      7.955713
  C      -2.396251     -4.745347      6.810941
  C      -0.900391     -4.875347      7.192297
  C      -0.449110     -3.821267      8.161117
  C      -0.490494     -4.037807      9.550378
  C      -0.091593     -3.041492     10.434696
  C       0.360264     -1.806565      9.949954
  C       0.401580     -1.572743      8.570072
  C      -0.001296     -2.573444      7.685889
  H       0.820841     -1.980785      1.931818
  H       1.379041     -2.299541      3.612726
  H       0.366731     -0.917275      3.257674
  H      -0.418377     -3.731753      3.371029
  H      -2.565614     -1.917326      3.347343
  H      -1.237110     -2.328868      0.600634
  H      -1.350262     -0.812223      1.510629
  H      -3.765765     -0.046821      2.262447
  H      -6.095292      0.284541      1.416235
  H      -6.914737     -0.988359     -0.593229
  H      -5.367136     -2.589469     -1.747277
  H      -3.042083     -2.926494     -0.886637
  H      -7.428492     -7.433186      6.873359
  H      -8.652752     -6.568449      5.944937
  H      -7.481442     -7.619756      5.108142
  H      -5.772929     -6.002696      6.176072
  H      -6.329145     -3.908177      5.035743
  H      -7.748327     -4.347813      2.998662
  H      -8.405039     -5.754719      3.796129
  H      -9.936880     -3.382660      2.777932
  H     -11.705630     -1.897513      3.720267
  H     -11.795806     -1.518963      6.150085
  H     -10.084885     -2.648454      7.604760
  H      -8.318143     -4.150084      6.648830
  H      -2.499775     -6.956343      8.502686
  H      -3.915987     -7.071652      7.428048
  H      -4.106517     -6.583642      9.139788
  H      -4.174601     -4.655723      7.770476
  H      -2.579329     -3.671462      6.621889
  H      -0.326624     -4.781103      6.266056
  H      -0.698365     -5.873410      7.597703
  H      -0.844797     -5.001566      9.934444
  H      -0.133711     -3.227566     11.505176
  H       0.677066     -1.026674     10.639881
  H       0.752384     -0.608906      8.183052
  H       0.027289     -2.386640      6.604871
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123879735191
  N      -2.630115     -3.808669      2.593327
  C      -2.145089     -4.759108      1.589439
  C      -2.026933     -6.143048      2.215335
  N      -3.196681     -6.417722      3.102963
  C      -4.396698     -6.831213      2.318791
  C      -5.660241     -6.599785      3.138840
  N      -5.569076     -5.283873      3.767229
  Mo     -3.723453     -4.597185      4.055647
  N      -2.736851     -5.407271      5.555709
  C      -2.073034     -6.692866      5.280261
  C      -2.842645     -7.400228      4.175425
  H      -2.040695     -7.361665      6.156934
  H      -1.018109     -6.548738      4.973060
  H      -3.788569     -7.783431      4.578346
  H      -2.274234     -8.247004      3.752166
  H      -6.531876     -6.687023      2.462985
  H      -5.768425     -7.406660      3.887984
  H      -4.417140     -6.194923      1.424904
  H      -4.307935     -7.886116      1.999740
  H      -1.149508     -4.487516      1.200027
  H      -2.820611     -4.790865      0.715357
  H      -1.133566     -6.173979      2.851657
  H      -1.938301     -6.942632      1.457964
  C       0.504063     -1.889874      2.995903
  N      -0.641442     -2.703111      3.332016
  C      -1.957444     -2.523161      2.681528
  C      -1.881589     -1.763661      1.328089
  C      -3.239244     -1.538041      0.739386
  C      -4.122643     -0.633478      1.320758
  C      -5.395101     -0.459916      0.820403
  C      -5.810360     -1.195277     -0.280336
  C      -4.942120     -2.091781     -0.878318
  C      -3.666978     -2.257992     -0.370265
  C      -7.648261     -6.890212      5.927280
  N      -6.750798     -5.741387      5.904152
  C      -6.642656     -4.902166      4.686623
  C      -7.995221     -4.739591      3.954107
  C      -9.020857     -3.861126      4.627536
  C      -9.986986     -3.212761      3.836755
  C     -10.955506     -2.405605      4.423630
  C     -10.969589     -2.230443      5.825751
  C     -10.016963     -2.851303      6.605356
  C      -9.051756     -3.660581      6.016971
  C      -3.433296     -6.472208      8.252751
  N      -3.238993     -5.046156      7.960883
  C      -2.392203     -4.739500      6.813434
  C      -0.903440     -4.879623      7.181037
  C      -0.437282     -3.837259      8.153246
  C      -0.490230     -4.065655      9.537993
  C      -0.108508     -3.077896     10.441474
  C       0.342143     -1.834681      9.970341
  C       0.407509     -1.594266      8.588156
  C       0.021487     -2.585544      7.689797
  H       0.798888     -1.905694      1.947949
  H       1.339335     -2.245873      3.581518
  H       0.332882     -0.852323      3.267257
  H      -0.416986     -3.706630      3.364269
  H      -2.593229     -1.903505      3.341401
  H      -1.260863     -2.327967      0.629632
  H      -1.376438     -0.793962      1.502616
  H      -3.793718     -0.036522      2.191116
  H      -6.066028      0.249941      1.290336
  H      -6.808717     -1.070282     -0.673056
  H      -5.269996     -2.683273     -1.755932
  H      -2.992797     -2.963612     -0.843375
  H      -7.481229     -7.430919      6.866741
  H      -8.698194     -6.556774      5.927112
  H      -7.530404     -7.612125      5.100415
  H      -5.789891     -6.010266      6.189454
  H      -6.347937     -3.890975      5.031999
  H      -7.760457     -4.305460      2.962359
  H      -8.439647     -5.739089      3.747219
  H      -9.969910     -3.343820      2.744203
  H     -11.700140     -1.905063      3.779978
  H     -11.717339     -1.600461      6.295546
  H     -10.017659     -2.710385      7.694727
  H      -8.297348     -4.156290      6.652608
  H      -2.462356     -6.960994      8.491740
  H      -3.917761     -7.054385      7.411100
  H      -4.070960     -6.566556      9.148405
  H      -4.142260     -4.621428      7.787599
  H      -2.566452     -3.677834      6.628044
  H      -0.336954     -4.781315      6.245932
  H      -0.706022     -5.877059      7.578984
  H      -0.851976     -5.031538      9.914320
  H      -0.169588     -3.270945     11.525605
  H       0.641268     -1.060157     10.677417
  H       0.762836     -0.629004      8.207623
  H       0.070360     -2.396480      6.614435
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123145063178
  N      -2.612704     -3.831059      2.596892
  C      -2.129724     -4.780687      1.591919
  C      -2.024498     -6.168367      2.218606
  N      -3.201396     -6.436437      3.101382
  C      -4.402340     -6.843574      2.313463
  C      -5.666971     -6.608597      3.131365
  N      -5.571807     -5.293045      3.759291
  Mo     -3.721007     -4.613620      4.054096
  N      -2.747390     -5.431339      5.558777
  C      -2.084681     -6.718689      5.282924
  C      -2.855116     -7.422250      4.175247
  H      -2.058423     -7.390183      6.159479
  H      -1.026660     -6.578707      4.978905
  H      -3.805078     -7.802178      4.575928
  H      -2.288152     -8.271760      3.753085
  H      -6.538138     -6.692337      2.452730
  H      -5.780744     -7.416155      3.881011
  H      -4.418438     -6.206393      1.418244
  H      -4.317629     -7.898980      1.994636
  H      -1.127380     -4.515152      1.207398
  H      -2.801970     -4.803879      0.712582
  H      -1.133573     -6.206333      2.861821
  H      -1.936283     -6.968015      1.460228
  C       0.533011     -1.905260      3.026345
  N      -0.627148     -2.742180      3.357606
  C      -1.933185     -2.554669      2.699398
  C      -1.846924     -1.784435      1.354185
  C      -3.212482     -1.531951      0.779266
  C      -4.094378     -0.626137      1.398993
  C      -5.387361     -0.432643      0.919739
  C      -5.820752     -1.131341     -0.197047
  C      -4.948973     -2.024106     -0.833960
  C      -3.658044     -2.218716     -0.347174
  C      -7.650951     -6.895601      5.914476
  N      -6.753294     -5.742311      5.892941
  C      -6.647689     -4.907024      4.676088
  C      -7.999412     -4.748120      3.948572
  C      -9.038570     -3.868359      4.609264
  C     -10.002802     -3.228627      3.810454
  C     -10.985213     -2.419891      4.378301
  C     -11.017841     -2.231531      5.774981
  C     -10.061449     -2.854891      6.577159
  C      -9.082294     -3.664376      6.003740
  C      -3.458126     -6.476889      8.292086
  N      -3.270002     -5.077077      7.981775
  C      -2.409968     -4.758000      6.819233
  C      -0.894182     -4.889027      7.166026
  C      -0.431532     -3.823173      8.123572
  C      -0.427114     -4.020024      9.482785
  C      -0.025291     -3.004796     10.356320
  C       0.380434     -1.770025      9.877309
  C       0.376684     -1.561263      8.527075
  C      -0.022594     -2.579368      7.657411
  H       0.851750     -1.908802      1.962109
  H       1.383537     -2.250334      3.624437
  H       0.336129     -0.835918      3.313286
  H      -0.409961     -3.748581      3.386390
  H      -2.567629     -1.935283      3.362965
  H      -1.224627     -2.343088      0.638098
  H      -1.339506     -0.827132      1.542814
  H      -3.761877     -0.071202      2.274323
  H      -6.060371      0.272588      1.421281
  H      -6.834906     -0.982373     -0.574198
  H      -5.274141     -2.566192     -1.714587
  H      -2.980547     -2.919073     -0.851563
  H      -7.484676     -7.441976      6.857758
  H      -8.702682     -6.562831      5.915114
  H      -7.531075     -7.618610      5.084298
  H      -5.800106     -6.009052      6.173691
  H      -6.354607     -3.893498      5.020630
  H      -7.764527     -4.328414      2.957627
  H      -8.434118     -5.745340      3.754672
  H      -9.974381     -3.365926      2.721617
  H     -11.718778     -1.939253      3.745434
  H     -11.781408     -1.597496      6.225552
  H     -10.074263     -2.709068      7.666427
  H      -8.338705     -4.143655      6.628733
  H      -2.499934     -6.928458      8.526381
  H      -3.911698     -7.060434      7.495192
  H      -4.101979     -6.572205      9.179482
  H      -4.188624     -4.652299      7.812485
  H      -2.599829     -3.676960      6.631955
  H      -0.327978     -4.781597      6.207619
  H      -0.671149     -5.906573      7.572583
  H      -0.747839     -4.980362      9.861598
  H      -0.030977     -3.175853     11.417980
  H       0.696377     -0.975245     10.557654
  H       0.693159     -0.602490      8.142207
  H      -0.022239     -2.412269      6.598850
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.122956021891
  N      -2.601625     -3.835118      2.571673
  C      -2.123941     -4.784882      1.564442
  C      -2.019062     -6.174213      2.197250
  N      -3.193412     -6.439299      3.085621
  C      -4.398445     -6.849882      2.307399
  C      -5.657644     -6.612657      3.133823
  N      -5.559428     -5.295673      3.756055
  Mo     -3.707529     -4.612221      4.034806
  N      -2.727741     -5.426566      5.539017
  C      -2.069135     -6.716674      5.265104
  C      -2.844134     -7.423975      4.159422
  H      -2.042300     -7.385794      6.144495
  H      -1.009318     -6.579355      4.959289
  H      -3.794977     -7.801619      4.564648
  H      -2.279907     -8.276721      3.737659
  H      -6.534819     -6.699194      2.463601
  H      -5.763823     -7.418357      3.888132
  H      -4.420890     -6.217028      1.408763
  H      -4.314159     -7.906944      1.993391
  H      -1.121024     -4.521242      1.173337
  H      -2.800608     -4.807871      0.687006
  H      -1.125667     -6.211464      2.839703
  H      -1.933756     -6.975500      1.441104
  C       0.545369     -1.929954      2.978008
  N      -0.608030     -2.761417      3.321381
  C      -1.919322     -2.565422      2.665637
  C      -1.846186     -1.790466      1.315431
  C      -3.228552     -1.541587      0.756279
  C      -4.102475     -0.629446      1.398841
  C      -5.416778     -0.432769      0.934404
  C      -5.882557     -1.133631     -0.196590
  C      -5.017621     -2.034291     -0.855174
  C      -3.707834     -2.233917     -0.383384
  C      -7.599461     -6.890288      5.911259
  N      -6.709687     -5.737668      5.889117
  C      -6.622515     -4.909193      4.683230
  C      -7.972069     -4.749758      3.981631
  C      -8.998341     -3.869687      4.656273
  C      -9.954888     -3.229895      3.860782
  C     -10.938799     -2.407760      4.415300
  C     -10.987575     -2.196438      5.785711
  C     -10.027833     -2.829675      6.609093
  C      -9.041972     -3.658352      6.046921
  C      -3.464866     -6.471264      8.239126
  N      -3.264598     -5.063314      7.941082
  C      -2.392093     -4.744794      6.797723
  C      -0.900342     -4.877370      7.188350
  C      -0.465008     -3.817478      8.162308
  C      -0.536560     -4.015023      9.573438
  C      -0.161912     -3.007201     10.464003
  C       0.294106     -1.783039      9.965962
  C       0.368690     -1.567706      8.561676
  C      -0.012353     -2.579836      7.672160
  H       0.849970     -1.941434      1.895259
  H       1.427450     -2.266134      3.590238
  H       0.356340     -0.868539      3.256329
  H      -0.404347     -3.742788      3.349889
  H      -2.548225     -1.936987      3.334805
  H      -1.225172     -2.349237      0.586114
  H      -1.339423     -0.836684      1.500918
  H      -3.760380     -0.084972      2.264653
  H      -6.079377      0.276702      1.454108
  H      -6.905731     -0.972566     -0.558319
  H      -5.348638     -2.563656     -1.726063
  H      -3.036990     -2.936364     -0.903310
  H      -7.425160     -7.441320      6.847509
  H      -8.647360     -6.558061      5.924717
  H      -7.483352     -7.610633      5.072895
  H      -5.777022     -5.998850      6.148988
  H      -6.324517     -3.896541      5.028214
  H      -7.755737     -4.330631      2.999803
  H      -8.402392     -5.738948      3.791613
  H      -9.921752     -3.371927      2.779577
  H     -11.660316     -1.924007      3.775813
  H     -11.758714     -1.545421      6.217300
  H     -10.047298     -2.674929      7.688934
  H      -8.303641     -4.142213      6.673276
  H      -2.505559     -6.938255      8.492217
  H      -3.920509     -7.054430      7.423608
  H      -4.108384     -6.561812      9.111761
  H      -4.193708     -4.632889      7.749262
  H      -2.568279     -3.666557      6.607140
  H      -0.317789     -4.787514      6.271793
  H      -0.705126     -5.875684      7.595215
  H      -0.896791     -4.970969      9.970989
  H      -0.228148     -3.177160     11.545931
  H       0.592955     -0.994240     10.659701
  H       0.725993     -0.610708      8.161947
  H       0.040807     -2.407552      6.569276
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124725994178
  N      -2.617852     -3.805169      2.603303
  C      -2.134765     -4.748738      1.592249
  C      -2.022388     -6.138369      2.210961
  N      -3.194996     -6.416483      3.095674
  C      -4.396210     -6.826479      2.310485
  C      -5.659084     -6.600017      3.134320
  N      -5.567947     -5.286652      3.768522
  Mo     -3.720894     -4.599931      4.055598
  N      -2.736077     -5.419882      5.553167
  C      -2.073356     -6.703969      5.273611
  C      -2.843770     -7.405435      4.163932
  H      -2.042608     -7.375923      6.146277
  H      -1.017494     -6.559534      4.968743
  H      -3.791905     -7.789592      4.563887
  H      -2.275962     -8.251181      3.737300
  H      -6.532739     -6.685242      2.459521
  H      -5.764905     -7.411738      3.881087
  H      -4.418393     -6.186392      1.417843
  H      -4.307973     -7.880788      1.987036
  H      -1.135473     -4.476642      1.203604
  H      -2.811172     -4.771916      0.715502
  H      -1.129229     -6.175999      2.849744
  H      -1.934950     -6.932080      1.448739
  C       0.508371     -1.891190      3.001026
  N      -0.628565     -2.714777      3.346728
  C      -1.944220     -2.525920      2.694477
  C      -1.867749     -1.763507      1.340470
  C      -3.230513     -1.533161      0.757412
  C      -4.112352     -0.630633      1.342517
  C      -5.407831     -0.471032      0.837472
  C      -5.846352     -1.216974     -0.275756
  C      -4.973034     -2.104057     -0.874291
  C      -3.676468     -2.257244     -0.361999
  C      -7.648400     -6.902404      5.916996
  N      -6.746135     -5.752049      5.902550
  C      -6.639786     -4.908374      4.689934
  C      -7.992047     -4.742428      3.964289
  C      -9.016669     -3.857128      4.634995
  C      -9.979767     -3.204048      3.846434
  C     -10.954385     -2.382846      4.418214
  C     -10.983692     -2.191227      5.793514
  C     -10.029567     -2.820388      6.581577
  C      -9.054212     -3.648776      6.009558
  C      -3.437538     -6.508173      8.270095
  N      -3.255114     -5.067726      7.974240
  C      -2.395239     -4.747498      6.814226
  C      -0.896178     -4.883640      7.181869
  C      -0.437725     -3.829655      8.150788
  C      -0.469342     -4.054869      9.542524
  C      -0.080295     -3.059394     10.438463
  C       0.349746     -1.812906      9.967128
  C       0.389657     -1.572240      8.579293
  C      -0.000761     -2.573091      7.683533
  H       0.801346     -1.902978      1.932603
  H       1.362886     -2.245162      3.589630
  H       0.330537     -0.854027      3.278029
  H      -0.404896     -3.703746      3.369251
  H      -2.579612     -1.901024      3.357954
  H      -1.249802     -2.331485      0.635306
  H      -1.358926     -0.797897      1.514264
  H      -3.776147     -0.036111      2.210058
  H      -6.079542      0.230362      1.308582
  H      -6.863243     -1.104112     -0.670447
  H      -5.314401     -2.703212     -1.754023
  H      -3.003391     -2.958394     -0.836463
  H      -7.482096     -7.454672      6.855094
  H      -8.697509     -6.565514      5.919510
  H      -7.534508     -7.620248      5.080720
  H      -5.795109     -6.018387      6.178919
  H      -6.341742     -3.895780      5.041063
  H      -7.759059     -4.313247      2.977159
  H      -8.435618     -5.735676      3.764441
  H      -9.956922     -3.340088      2.766656
  H     -11.695691     -1.874935      3.767307
  H     -11.739789     -1.546222      6.245814
  H     -10.038766     -2.671328      7.655296
  H      -8.301405     -4.151663      6.648236
  H      -2.463810     -7.002343      8.514889
  H      -3.902206     -7.095619      7.412613
  H      -4.087045     -6.610235      9.175726
  H      -4.157892     -4.648032      7.800869
  H      -2.580056     -3.672870      6.625921
  H      -0.325173     -4.784820      6.244983
  H      -0.692210     -5.885052      7.586949
  H      -0.810365     -5.025862      9.917499
  H      -0.115542     -3.250470     11.512262
  H       0.655429     -1.032131     10.668550
  H       0.728059     -0.601746      8.200537
  H       0.028787     -2.384560      6.602681
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5717.860588892113
  N      -2.611536     -3.830195      2.598942
  C      -2.132631     -4.781875      1.594463
  C      -2.021943     -6.167859      2.220425
  N      -3.194962     -6.438174      3.106437
  C      -4.394163     -6.849965      2.320807
  C      -5.657413     -6.615459      3.139001
  N      -5.564622     -5.298529      3.764792
  Mo     -3.717077     -4.614535      4.055669
  N      -2.740464     -5.426765      5.560365
  C      -2.077564     -6.714942      5.288804
  C      -2.846189     -7.421050      4.182631
  H      -2.050253     -7.383417      6.166829
  H      -1.020591     -6.575141      4.983834
  H      -3.794732     -7.801827      4.583700
  H      -2.277768     -8.270149      3.762473
  H      -6.528529     -6.701922      2.461855
  H      -5.768188     -7.421469      3.889109
  H      -4.412642     -6.214983      1.425294
  H      -4.306949     -7.905540      2.003804
  H      -1.135630     -4.516158      1.205589
  H      -2.807710     -4.808281      0.720719
  H      -1.129874     -6.203346      2.858550
  H      -1.935016     -6.967603      1.462266
  C       0.517947     -1.909328      3.000111
  N      -0.616588     -2.730410      3.335500
  C      -1.935383     -2.549450      2.689947
  C      -1.870488     -1.782329      1.337858
  C      -3.239435     -1.531506      0.776602
  C      -4.113975     -0.623922      1.395982
  C      -5.398933     -0.425475      0.925455
  C      -5.828039     -1.124476     -0.179297
  C      -4.965955     -2.020161     -0.814863
  C      -3.683074     -2.218865     -0.337773
  C      -7.646599     -6.890611      5.928002
  N      -6.753146     -5.744968      5.899312
  C      -6.641789     -4.914598      4.680022
  C      -7.989739     -4.759861      3.946999
  C      -9.022646     -3.876856      4.607158
  C      -9.980154     -3.229557      3.802891
  C     -10.954172     -2.414727      4.373553
  C     -10.982975     -2.229223      5.772620
  C     -10.037521     -2.856229      6.571349
  C      -9.067926     -3.670368      5.998521
  C      -3.452348     -6.433041      8.249533
  N      -3.247145     -5.050596      7.945321
  C      -2.400976     -4.753632      6.813733
  C      -0.911333     -4.883721      7.185126
  C      -0.445286     -3.827045      8.139159
  C      -0.477451     -4.034254      9.511312
  C      -0.081647     -3.033585     10.386901
  C       0.359681     -1.798430      9.897258
  C       0.395596     -1.578836      8.532131
  C      -0.001171     -2.582607      7.661697
  H       0.806741     -1.918813      1.949845
  H       1.363077     -2.252647      3.581451
  H       0.333765     -0.872687      3.278200
  H      -0.385514     -3.734021      3.351904
  H      -2.566308     -1.930963      3.359130
  H      -1.257790     -2.341045      0.616259
  H      -1.359931     -0.823348      1.518815
  H      -3.771898     -0.055963      2.274087
  H      -6.065309      0.283572      1.425304
  H      -6.832908     -0.973417     -0.548114
  H      -5.300294     -2.574582     -1.698677
  H      -3.011186     -2.921119     -0.840039
  H      -7.479528     -7.423932      6.866632
  H      -8.696536     -6.558889      5.929080
  H      -7.525005     -7.614564      5.106592
  H      -5.791005     -6.019096      6.184246
  H      -6.352356     -3.904007      5.022712
  H      -7.750267     -4.342478      2.949699
  H      -8.426826     -5.758016      3.754295
  H      -9.951444     -3.367787      2.713932
  H     -11.690836     -1.920844      3.729188
  H     -11.735676     -1.592253      6.227651
  H     -10.048939     -2.708254      7.658820
  H      -8.322510     -4.154508      6.633077
  H      -2.493811     -6.883994      8.485933
  H      -3.925651     -7.013079      7.452565
  H      -4.093137     -6.524296      9.115076
  H      -4.149499     -4.637982      7.777669
  H      -2.575400     -3.698965      6.623457
  H      -0.346193     -4.793237      6.251993
  H      -0.711427     -5.875426      7.593889
  H      -0.827197     -4.994190      9.897086
  H      -0.122527     -3.211412     11.463633
  H       0.670830     -1.014088     10.580802
  H       0.739671     -0.620743      8.139831
  H       0.030214     -2.409873      6.593313
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.122216454159
  N      -2.613198     -3.829692      2.597877
  C      -2.133211     -4.782583      1.595045
  C      -2.022012     -6.167659      2.223457
  N      -3.195328     -6.437213      3.109435
  C      -4.393853     -6.851079      2.324053
  C      -5.657546     -6.616058      3.141272
  N      -5.565925     -5.298121      3.764795
  Mo     -3.718906     -4.612206      4.055556
  N      -2.742511     -5.421203      5.562040
  C      -2.078912     -6.709706      5.292587
  C      -2.846524     -7.418107      4.187330
  H      -2.051679     -7.376949      6.171971
  H      -1.021694     -6.569845      4.987762
  H      -3.795068     -7.798787      4.588634
  H      -2.277366     -8.267648      3.768841
  H      -6.528268     -6.704243      2.463885
  H      -5.768188     -7.420799      3.892714
  H      -4.412369     -6.217637      1.427456
  H      -4.305771     -7.907081      2.008910
  H      -1.136233     -4.516980      1.206211
  H      -2.807781     -4.810750      0.721099
  H      -1.130200     -6.201665      2.862178
  H      -1.934231     -6.968693      1.466503
  C       0.514239     -1.901684      3.000431
  N      -0.620198     -2.725531      3.335220
  C      -1.938758     -2.547909      2.688380
  C      -1.873931     -1.781673      1.335798
  C      -3.243212     -1.533164      0.773025
  C      -4.120990     -0.625148      1.392798
  C      -5.404959     -0.427491      0.922619
  C      -5.830955     -1.125923     -0.180811
  C      -4.965998     -2.022555     -0.817431
  C      -3.684156     -2.220903     -0.340935
  C      -7.646422     -6.888063      5.928258
  N      -6.754806     -5.741947      5.898455
  C      -6.643880     -4.913768      4.678623
  C      -7.991026     -4.761807      3.944800
  C      -9.025980     -3.879227      4.602366
  C      -9.983269     -3.235526      3.794904
  C     -10.958991     -2.421431      4.362512
  C     -10.989957     -2.232648      5.763182
  C     -10.043952     -2.856692      6.565955
  C      -9.072970     -3.669926      5.995638
  C      -3.455508     -6.422344      8.249968
  N      -3.247986     -5.044078      7.945955
  C      -2.402360     -4.748277      6.814950
  C      -0.912561     -4.881482      7.184206
  C      -0.438651     -3.829331      8.139351
  C      -0.469090     -4.043045      9.508487
  C      -0.065326     -3.049433     10.388425
  C       0.382533     -1.814200      9.904776
  C       0.416468     -1.587501      8.542163
  C       0.011397     -2.585172      7.667905
  H       0.804042     -1.911291      1.950296
  H       1.360326     -2.242374      3.582826
  H       0.327318     -0.863328      3.278309
  H      -0.387346     -3.729482      3.352247
  H      -2.571212     -1.930139      3.356456
  H      -1.259284     -2.339762      0.614558
  H      -1.365482     -0.822211      1.516763
  H      -3.781188     -0.057557      2.269982
  H      -6.073533      0.282025      1.422994
  H      -6.835035     -0.975148     -0.549424
  H      -5.297442     -2.575316     -1.698894
  H      -3.010109     -2.923354     -0.843745
  H      -7.479316     -7.419735      6.867431
  H      -8.696671     -6.557577      5.928393
  H      -7.523228     -7.612782      5.107932
  H      -5.792984     -6.014636      6.184147
  H      -6.355904     -3.902768      5.019948
  H      -7.751284     -4.345975      2.947178
  H      -8.426253     -5.760541      3.753638
  H      -9.952840     -3.376251      2.705544
  H     -11.693959     -1.931465      3.717626
  H     -11.744363     -1.595976      6.215668
  H     -10.056818     -2.706377      7.654419
  H      -8.328875     -4.150531      6.630611
  H      -2.499228     -6.872111      8.485393
  H      -3.928720     -7.000501      7.456883
  H      -4.094503     -6.511640      9.113393
  H      -4.151955     -4.629432      7.778465
  H      -2.575661     -3.693568      6.625607
  H      -0.349031     -4.791784      6.249996
  H      -0.715445     -5.874575      7.591673
  H      -0.823226     -5.002724      9.889688
  H      -0.104563     -3.233508     11.464988
  H       0.702832     -1.032825     10.601950
  H       0.765750     -0.629468      8.154649
  H       0.041489     -2.407526      6.600646
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126528536019
  N      -2.608549     -3.818501      2.595486
  C      -2.125601     -4.765774      1.587897
  C      -2.016818     -6.153892      2.212012
  N      -3.191864     -6.427110      3.095819
  C      -4.392908     -6.838528      2.310504
  C      -5.656895     -6.607454      3.131802
  N      -5.564960     -5.292126      3.760448
  Mo     -3.716683     -4.605851      4.048884
  N      -2.736853     -5.422153      5.551905
  C      -2.073027     -6.707563      5.275493
  C      -2.841949     -7.412684      4.167225
  H      -2.044409     -7.378366      6.150937
  H      -1.015755     -6.564639      4.971545
  H      -3.790702     -7.796168      4.567460
  H      -2.273138     -8.259886      3.743613
  H      -6.529845     -6.693802      2.456109
  H      -5.765198     -7.416354      3.881594
  H      -4.413158     -6.201532      1.415313
  H      -4.305044     -7.893960      1.991280
  H      -1.124528     -4.496970      1.199567
  H      -2.800887     -4.789910      0.709981
  H      -1.124851     -6.191143      2.853855
  H      -1.928321     -6.950790      1.452407
  C       0.522597     -1.891116      2.997784
  N      -0.619765     -2.727077      3.341692
  C      -1.933564     -2.541042      2.687450
  C      -1.861885     -1.777701      1.332369
  C      -3.234591     -1.537344      0.763488
  C      -4.109239     -0.628810      1.372010
  C      -5.413285     -0.449333      0.884575
  C      -5.868080     -1.179717     -0.238459
  C      -5.002425     -2.074942     -0.861627
  C      -3.699028     -2.250748     -0.366497
  C      -7.639861     -6.895185      5.912767
  N      -6.739006     -5.744281      5.893388
  C      -6.637398     -4.908970      4.679727
  C      -7.989682     -4.748756      3.959261
  C      -9.016383     -3.862948      4.627494
  C      -9.977097     -3.211294      3.835770
  C     -10.954344     -2.389203      4.402491
  C     -10.989675     -2.194651      5.778030
  C     -10.035099     -2.826828      6.576976
  C      -9.056534     -3.654873      6.006521
  C      -3.459942     -6.506975      8.277503
  N      -3.264791     -5.065659      7.975940
  C      -2.396521     -4.747585      6.815850
  C      -0.894173     -4.883416      7.182960
  C      -0.435898     -3.825466      8.149515
  C      -0.468873     -4.037772      9.544714
  C      -0.077572     -3.035406     10.437893
  C       0.356655     -1.799130      9.957911
  C       0.394291     -1.570116      8.568663
  C       0.001049     -2.577926      7.676133
  H       0.818994     -1.900166      1.924874
  H       1.388161     -2.234681      3.590790
  H       0.333585     -0.842805      3.278119
  H      -0.396827     -3.715139      3.360264
  H      -2.566896     -1.916871      3.352872
  H      -1.246836     -2.343740      0.617526
  H      -1.350168     -0.816082      1.506720
  H      -3.767491     -0.053036      2.238654
  H      -6.077523      0.258315      1.376037
  H      -6.887343     -1.043761     -0.617469
  H      -5.340803     -2.644778     -1.737997
  H      -3.029172     -2.953502     -0.859674
  H      -7.471682     -7.446535      6.852326
  H      -8.688945     -6.558650      5.919035
  H      -7.525630     -7.616029      5.077527
  H      -5.794358     -6.010667      6.163553
  H      -6.342520     -3.894731      5.025650
  H      -7.761257     -4.329667      2.971622
  H      -8.429364     -5.742738      3.767463
  H      -9.951344     -3.348865      2.754714
  H     -11.688731     -1.891998      3.757881
  H     -11.749506     -1.548746      6.226061
  H     -10.047246     -2.677149      7.654195
  H      -8.307878     -4.148489      6.639590
  H      -2.491278     -6.996540      8.527965
  H      -3.930455     -7.096206      7.434039
  H      -4.115216     -6.606003      9.173377
  H      -4.181069     -4.634811      7.797447
  H      -2.576869     -3.666151      6.626984
  H      -0.321439     -4.786198      6.242622
  H      -0.688213     -5.889901      7.590173
  H      -0.812986     -5.001804      9.927636
  H      -0.115574     -3.217081     11.512733
  H       0.667342     -1.015379     10.655807
  H       0.735514     -0.606343      8.183129
  H       0.031358     -2.398444      6.592150
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.121300864966
  N      -2.595575     -3.845419      2.583571
  C      -2.121632     -4.800176      1.579704
  C      -2.020709     -6.186712      2.215097
  N      -3.199151     -6.446235      3.098963
  C      -4.400059     -6.858462      2.315109
  C      -5.663895     -6.616723      3.132457
  N      -5.568671     -5.297474      3.749332
  Mo     -3.716656     -4.614227      4.039667
  N      -2.740096     -5.420022      5.548537
  C      -2.080667     -6.712499      5.279567
  C      -2.852834     -7.425286      4.177490
  H      -2.056693     -7.378865      6.163525
  H      -1.020203     -6.578283      4.973811
  H      -3.803226     -7.802274      4.582512
  H      -2.286465     -8.279184      3.760315
  H      -6.536075     -6.704876      2.456383
  H      -5.776622     -7.418645      3.888411
  H      -4.416608     -6.228411      1.414964
  H      -4.314544     -7.916038      2.005302
  H      -1.118797     -4.541434      1.187889
  H      -2.798653     -4.823413      0.703380
  H      -1.130431     -6.224298      2.861446
  H      -1.932802     -6.991148      1.460907
  C       0.546854     -1.883881      2.994514
  N      -0.603168     -2.748830      3.328056
  C      -1.914406     -2.571450      2.676106
  C      -1.851760     -1.805113      1.324800
  C      -3.237414     -1.556469      0.777331
  C      -4.100462     -0.642253      1.431609
  C      -5.404801     -0.425856      0.982412
  C      -5.869537     -1.110089     -0.148341
  C      -5.019953     -2.018647     -0.821690
  C      -3.720593     -2.239977     -0.363838
  C      -7.624930     -6.882222      5.900991
  N      -6.737868     -5.729018      5.876095
  C      -6.642501     -4.906829      4.664199
  C      -7.988963     -4.756149      3.947413
  C      -9.024838     -3.879179      4.610603
  C      -9.971191     -3.235858      3.805343
  C     -10.955795     -2.417150      4.358865
  C     -11.011506     -2.219085      5.743957
  C     -10.065149     -2.861982      6.577024
  C      -9.080516     -3.681424      6.014160
  C      -3.474544     -6.450732      8.286698
  N      -3.272734     -5.045824      7.966309
  C      -2.397319     -4.736787      6.806540
  C      -0.892020     -4.881865      7.170596
  C      -0.436522     -3.823010      8.142778
  C      -0.467678     -4.019111      9.529873
  C      -0.067050     -3.009297     10.417144
  C       0.379811     -1.789512      9.923823
  C       0.410888     -1.577802      8.546149
  C       0.003923     -2.590267      7.665154
  H       0.851013     -1.879434      1.920783
  H       1.433522     -2.198034      3.593343
  H       0.328317     -0.814579      3.284080
  H      -0.377621     -3.741946      3.333394
  H      -2.539375     -1.949239      3.345132
  H      -1.234621     -2.360270      0.599288
  H      -1.347048     -0.844677      1.502002
  H      -3.758147     -0.109279      2.298301
  H      -6.058261      0.290556      1.514523
  H      -6.883932     -0.929216     -0.496142
  H      -5.340053     -2.522664     -1.688813
  H      -3.054698     -2.944314     -0.895090
  H      -7.452427     -7.427565      6.839382
  H      -8.673116     -6.553270      5.915436
  H      -7.502925     -7.605342      5.067374
  H      -5.800627     -5.997968      6.136832
  H      -6.354880     -3.892779      5.006634
  H      -7.763625     -4.349126      2.958354
  H      -8.416432     -5.751543      3.762333
  H      -9.929627     -3.374123      2.716759
  H     -11.668801     -1.944048      3.729563
  H     -11.781350     -1.572087      6.177178
  H     -10.090962     -2.714336      7.667714
  H      -8.348836     -4.152880      6.636719
  H      -2.519018     -6.897732      8.537559
  H      -3.924700     -7.038505      7.503687
  H      -4.136592     -6.540684      9.156184
  H      -4.214375     -4.605370      7.785056
  H      -2.567967     -3.648263      6.613028
  H      -0.315802     -4.792008      6.225485
  H      -0.688503     -5.899035      7.577213
  H      -0.820768     -4.971459      9.923225
  H      -0.110638     -3.178592     11.493607
  H       0.692660     -1.002624     10.620587
  H       0.757626     -0.625016      8.151549
  H       0.033669     -2.421575      6.582550
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124485656849
  N      -2.606943     -3.819349      2.607423
  C      -2.133583     -4.768027      1.597731
  C      -2.027547     -6.157692      2.223617
  N      -3.202651     -6.426511      3.108412
  C      -4.402139     -6.837971      2.324273
  C      -5.664506     -6.603795      3.144407
  N      -5.572161     -5.286582      3.769948
  Mo     -3.723276     -4.602118      4.058701
  N      -2.743023     -5.414595      5.559892
  C      -2.082669     -6.703643      5.288942
  C      -2.854573     -7.410900      4.183529
  H      -2.055891     -7.370527      6.167899
  H      -1.024587     -6.566093      4.983633
  H      -3.804041     -7.790333      4.586012
  H      -2.287735     -8.261504      3.763236
  H      -6.536907     -6.691090      2.468700
  H      -5.773489     -7.410118      3.895787
  H      -4.421665     -6.203808      1.427482
  H      -4.315265     -7.894190      2.008558
  H      -1.134623     -4.504461      1.205520
  H      -2.812036     -4.789695      0.723873
  H      -1.135977     -6.196062      2.864863
  H      -1.940901     -6.956116      1.464700
  C       0.515484     -1.879185      2.993743
  N      -0.611368     -2.724972      3.338565
  C      -1.931244     -2.542584      2.697519
  C      -1.867413     -1.776638      1.348658
  C      -3.234045     -1.538782      0.785072
  C      -4.115555     -0.637000      1.397831
  C      -5.402984     -0.460665      0.922277
  C      -5.829489     -1.166183     -0.176631
  C      -4.958840     -2.054885     -0.805256
  C      -3.671937     -2.231079     -0.322945
  C      -7.651509     -6.894863      5.914938
  N      -6.757879     -5.741778      5.900912
  C      -6.648634     -4.906192      4.685575
  C      -7.992673     -4.755376      3.953456
  C      -9.032116     -3.877977      4.608330
  C      -9.975227     -3.238334      3.796025
  C     -10.960221     -2.424242      4.348656
  C     -11.016446     -2.229420      5.740861
  C     -10.080555     -2.856692      6.559195
  C      -9.098380     -3.673057      6.005800
  C      -3.443011     -6.419313      8.259042
  N      -3.253375     -5.039832      7.954265
  C      -2.403370     -4.736641      6.809411
  C      -0.911689     -4.879514      7.179345
  C      -0.438560     -3.833044      8.141536
  C      -0.467435     -4.054313      9.512080
  C      -0.049549     -3.069002     10.388112
  C       0.412974     -1.835457      9.898219
  C       0.441709     -1.600178      8.536233
  C       0.020103     -2.588728      7.666538
  H       0.805505     -1.872220      1.925776
  H       1.385203     -2.212446      3.574066
  H       0.312064     -0.835719      3.282489
  H      -0.374252     -3.720644      3.339610
  H      -2.560019     -1.921363      3.368242
  H      -1.251957     -2.336935      0.629538
  H      -1.363307     -0.816778      1.525533
  H      -3.782047     -0.070170      2.268569
  H      -6.077792      0.239333      1.415996
  H      -6.846694     -1.036109     -0.551083
  H      -5.294276     -2.619504     -1.685997
  H      -2.996090     -2.931364     -0.819879
  H      -7.486747     -7.441722      6.854181
  H      -8.700715     -6.563869      5.915944
  H      -7.529657     -7.613660      5.081134
  H      -5.803812     -6.013269      6.177623
  H      -6.360123     -3.893126      5.035455
  H      -7.756473     -4.340422      2.959561
  H      -8.421537     -5.751431      3.763122
  H      -9.928425     -3.376402      2.707961
  H     -11.685069     -1.930348      3.692447
  H     -11.782525     -1.586063      6.174563
  H     -10.110984     -2.705973      7.644142
  H      -8.362748     -4.156907      6.650951
  H      -2.483444     -6.873978      8.497176
  H      -3.897179     -6.997959      7.457653
  H      -4.082403     -6.502187      9.133326
  H      -4.155429     -4.629820      7.784004
  H      -2.579428     -3.672643      6.617996
  H      -0.347762     -4.795851      6.251600
  H      -0.719464     -5.872913      7.584482
  H      -0.828802     -5.014014      9.895734
  H      -0.084441     -3.259010     11.461437
  H       0.748140     -1.062535     10.591969
  H       0.801758     -0.642158      8.144372
  H       0.048619     -2.403513      6.593623
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124254717985
  N      -2.601789     -3.836085      2.592410
  C      -2.125824     -4.786955      1.585567
  C      -2.010336     -6.170944      2.211661
  N      -3.182507     -6.443422      3.098232
  C      -4.382216     -6.859201      2.314025
  C      -5.645732     -6.626776      3.133812
  N      -5.554653     -5.309236      3.758770
  Mo     -3.707764     -4.620497      4.047391
  N      -2.727135     -5.432759      5.552322
  C      -2.061895     -6.717747      5.278132
  C      -2.830247     -7.425584      4.172390
  H      -2.032847     -7.386513      6.154102
  H      -1.006042     -6.575084      4.973576
  H      -3.777597     -7.809702      4.574091
  H      -2.260521     -8.272293      3.749783
  H      -6.518077     -6.715295      2.457999
  H      -5.753759     -7.433450      3.884832
  H      -4.403135     -6.225152      1.417479
  H      -4.292276     -7.915222      1.997740
  H      -1.130950     -4.518720      1.188627
  H      -2.807254     -4.815545      0.715329
  H      -1.118071     -6.203743      2.849928
  H      -1.921752     -6.970561      1.454622
  C       0.522318     -1.907946      2.990363
  N      -0.602849     -2.736186      3.318272
  C      -1.925137     -2.554267      2.673844
  C      -1.874520     -1.790311      1.310954
  C      -3.260548     -1.543734      0.764887
  C      -4.122895     -0.632019      1.391277
  C      -5.428051     -0.434892      0.922646
  C      -5.888146     -1.149211     -0.197099
  C      -5.037448     -2.049069     -0.836513
  C      -3.735612     -2.245012     -0.361061
  C      -7.640677     -6.892324      5.918293
  N      -6.737959     -5.749665      5.891989
  C      -6.630185     -4.920985      4.673319
  C      -7.985018     -4.756282      3.951587
  C      -9.003971     -3.856977      4.616930
  C      -9.958122     -3.173852      3.824578
  C     -10.922392     -2.343054      4.401248
  C     -10.948569     -2.173631      5.783736
  C     -10.009094     -2.826485      6.564774
  C      -9.045734     -3.659593      5.986598
  C      -3.446650     -6.497143      8.257772
  N      -3.243403     -5.057929      7.954974
  C      -2.382695     -4.755385      6.808127
  C      -0.885574     -4.886360      7.178719
  C      -0.443263     -3.820107      8.147760
  C      -0.479518     -4.025010      9.545968
  C      -0.116033     -3.012842     10.452107
  C       0.295784     -1.770693      9.981037
  C       0.339809     -1.550275      8.585277
  C      -0.024066     -2.567684      7.678935
  H       0.808291     -1.922585      1.937556
  H       1.370078     -2.241427      3.576497
  H       0.337991     -0.880974      3.268788
  H      -0.367725     -3.726205      3.320358
  H      -2.550068     -1.928843      3.346488
  H      -1.269313     -2.354655      0.583520
  H      -1.357358     -0.828558      1.478418
  H      -3.764995     -0.058454      2.270068
  H      -6.080412      0.278684      1.427887
  H      -6.897099     -0.991419     -0.559174
  H      -5.382511     -2.603700     -1.725626
  H      -3.071577     -2.945973     -0.865873
  H      -7.474181     -7.433982      6.855288
  H      -8.688971     -6.550571      5.923609
  H      -7.527592     -7.616436      5.094589
  H      -5.784131     -6.030853      6.162719
  H      -6.335381     -3.908214      5.012720
  H      -7.755767     -4.343234      2.959475
  H      -8.433982     -5.752514      3.765133
  H      -9.934996     -3.298407      2.744040
  H     -11.659669     -1.822569      3.757123
  H     -11.691615     -1.527947      6.247219
  H     -10.017266     -2.691934      7.642811
  H      -8.296700     -4.170060      6.619956
  H      -2.483386     -6.989710      8.521059
  H      -3.926137     -7.089677      7.400119
  H      -4.107704     -6.591309      9.135239
  H      -4.145576     -4.632961      7.774778
  H      -2.554564     -3.688100      6.614075
  H      -0.307890     -4.782430      6.239903
  H      -0.676360     -5.892620      7.583521
  H      -0.810304     -4.990390      9.924054
  H      -0.161272     -3.187905     11.534952
  H       0.579771     -0.979649     10.687277
  H       0.661422     -0.584345      8.207713
  H       0.007816     -2.395462      6.597423
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123900624405
  N      -2.597327     -3.810292      2.608782
  C      -2.116109     -4.758378      1.601116
  C      -2.011714     -6.146970      2.227437
  N      -3.192461     -6.416516      3.106550
  C      -4.389927     -6.829775      2.316196
  C      -5.657365     -6.597887      3.132925
  N      -5.569728     -5.281234      3.759899
  Mo     -3.720923     -4.592957      4.054985
  N      -2.747193     -5.404524      5.562050
  C      -2.086014     -6.695493      5.293494
  C      -2.849939     -7.401120      4.182494
  H      -2.065378     -7.363896      6.173403
  H      -1.025112     -6.558124      4.994407
  H      -3.801935     -7.781224      4.578875
  H      -2.280675     -8.250688      3.764497
  H      -6.528099     -6.686401      2.454397
  H      -5.768080     -7.405569      3.884151
  H      -4.406940     -6.195063      1.418741
  H      -4.299939     -7.885946      1.999897
  H      -1.113208     -4.493064      1.211333
  H      -2.792316     -4.780559      0.722228
  H      -1.122539     -6.185523      2.875324
  H      -1.920218     -6.944290      1.468579
  C       0.526800     -1.844331      3.000460
  N      -0.612320     -2.715568      3.352314
  C      -1.925615     -2.531767      2.700644
  C      -1.858184     -1.769701      1.347122
  C      -3.234784     -1.539504      0.782157
  C      -4.108049     -0.636400      1.392674
  C      -5.423949     -0.467812      0.909768
  C      -5.894855     -1.203635     -0.216613
  C      -5.029214     -2.093307     -0.841970
  C      -3.712899     -2.257920     -0.349754
  C      -7.648439     -6.891242      5.907560
  N      -6.752968     -5.732985      5.891699
  C      -6.649446     -4.902394      4.673168
  C      -7.997932     -4.758199      3.943336
  C      -9.039844     -3.881202      4.598846
  C      -9.989137     -3.238327      3.793798
  C     -10.980601     -2.422565      4.345723
  C     -11.042759     -2.223707      5.718055
  C     -10.098132     -2.856753      6.540449
  C      -9.104448     -3.678836      5.985128
  C      -3.485604     -6.439690      8.299674
  N      -3.272242     -5.013371      7.977063
  C      -2.402822     -4.723443      6.821726
  C      -0.909520     -4.882418      7.197150
  C      -0.420949     -3.841006      8.157589
  C      -0.444776     -4.071285      9.542357
  C       0.004670     -3.093584     10.416103
  C       0.488923     -1.867268      9.923316
  C       0.509365     -1.618786      8.548473
  C       0.056238     -2.601098      7.677877
  H       0.828582     -1.835510      1.913792
  H       1.412451     -2.174248      3.588070
  H       0.308495     -0.782493      3.293698
  H      -0.378505     -3.702452      3.351217
  H      -2.557232     -1.907024      3.366650
  H      -1.240357     -2.333872      0.637163
  H      -1.355283     -0.801192      1.514397
  H      -3.765881     -0.069221      2.255208
  H      -6.089598      0.232296      1.403958
  H      -6.927214     -1.077044     -0.592187
  H      -5.369881     -2.657644     -1.716989
  H      -3.043919     -2.957256     -0.846246
  H      -7.481882     -7.441509      6.850527
  H      -8.700029     -6.563569      5.912269
  H      -7.525175     -7.610834      5.069924
  H      -5.808943     -5.995083      6.158083
  H      -6.363349     -3.885586      5.019566
  H      -7.766315     -4.347783      2.952360
  H      -8.427224     -5.754660      3.756215
  H      -9.943946     -3.376048      2.712377
  H     -11.703150     -1.939102      3.698705
  H     -11.815516     -1.579555      6.150479
  H     -10.130329     -2.706777      7.619212
  H      -8.365005     -4.160317      6.624127
  H      -2.523021     -6.921466      8.563896
  H      -3.955696     -7.040781      7.476375
  H      -4.146524     -6.516981      9.182803
  H      -4.200459     -4.563134      7.789911
  H      -2.564822     -3.645550      6.625199
  H      -0.343246     -4.812279      6.259754
  H      -0.725167     -5.881126      7.610789
  H      -0.821814     -5.029538      9.931342
  H      -0.022571     -3.291103     11.480212
  H       0.843809     -1.105383     10.610394
  H       0.886356     -0.661289      8.154147
  H       0.077262     -2.406090      6.602767
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.123957392278
  N      -2.599681     -3.832859      2.605890
  C      -2.134061     -4.777643      1.588785
  C      -2.034224     -6.170798      2.211731
  N      -3.208959     -6.438397      3.097661
  C      -4.412185     -6.845572      2.316312
  C      -5.673282     -6.609287      3.138476
  N      -5.576039     -5.293616      3.764821
  Mo     -3.723421     -4.614480      4.052583
  N      -2.740599     -5.431956      5.550380
  C      -2.079866     -6.717509      5.273590
  C      -2.857359     -7.424130      4.169168
  H      -2.049749     -7.386775      6.150802
  H      -1.022362     -6.577901      4.966388
  H      -3.805352     -7.804886      4.574273
  H      -2.291722     -8.274202      3.745074
  H      -6.547145     -6.693457      2.463970
  H      -5.783227     -7.416483      3.889736
  H      -4.431527     -6.210162      1.419986
  H      -4.329200     -7.901851      1.999763
  H      -1.133149     -4.516829      1.194320
  H      -2.815445     -4.792518      0.715583
  H      -1.141608     -6.213539      2.852977
  H      -1.951407     -6.967772      1.450758
  C       0.527003     -1.895574      2.978408
  N      -0.595257     -2.756523      3.332313
  C      -1.918422     -2.564732      2.699418
  C      -1.859837     -1.795908      1.355999
  C      -3.223852     -1.546986      0.804094
  C      -4.098305     -0.638658      1.436912
  C      -5.378711     -0.443309      0.978047
  C      -5.816435     -1.137345     -0.126867
  C      -4.953060     -2.034707     -0.777328
  C      -3.671448     -2.229460     -0.310365
  C      -7.642578     -6.906656      5.898424
  N      -6.749612     -5.752866      5.889246
  C      -6.647890     -4.910858      4.681776
  C      -7.990812     -4.751174      3.953288
  C      -9.022608     -3.870760      4.613415
  C      -9.953761     -3.224201      3.804140
  C     -10.934726     -2.405690      4.354345
  C     -11.001262     -2.210454      5.746090
  C     -10.069920     -2.852097      6.577393
  C      -9.089677     -3.674770      6.022958
  C      -3.449054     -6.466022      8.274561
  N      -3.271898     -5.071733      7.968643
  C      -2.404979     -4.746300      6.804835
  C      -0.896421     -4.877788      7.167436
  C      -0.443667     -3.815321      8.128637
  C      -0.467891     -4.007756      9.507231
  C      -0.075255     -2.996071     10.383793
  C       0.349999     -1.769142      9.888733
  C       0.377631     -1.563422      8.515170
  C      -0.016550     -2.578654      7.643243
  H       0.805550     -1.873240      1.898102
  H       1.420697     -2.226128      3.557478
  H       0.315718     -0.850875      3.276632
  H      -0.360827     -3.745162      3.316256
  H      -2.539557     -1.943550      3.377102
  H      -1.251873     -2.357649      0.627478
  H      -1.351074     -0.845166      1.535782
  H      -3.763242     -0.086448      2.302057
  H      -6.046707      0.262463      1.488509
  H      -6.834327     -0.992041     -0.489867
  H      -5.287141     -2.581311     -1.649793
  H      -3.002358     -2.936322     -0.824223
  H      -7.473945     -7.462756      6.834026
  H      -8.689607     -6.572443      5.906025
  H      -7.525632     -7.622891      5.056464
  H      -5.809116     -6.024273      6.151308
  H      -6.355497     -3.897566      5.037821
  H      -7.757418     -4.331447      2.962417
  H      -8.423266     -5.746133      3.761550
  H      -9.902239     -3.358772      2.713992
  H     -11.644282     -1.908921      3.703230
  H     -11.770455     -1.558497      6.171598
  H     -10.105510     -2.703621      7.664315
  H      -8.364087     -4.163818      6.661423
  H      -2.490780     -6.913168      8.516915
  H      -3.875202     -7.044950      7.475975
  H      -4.097707     -6.561226      9.163331
  H      -4.188387     -4.659514      7.791064
  H      -2.593461     -3.659152      6.612432
  H      -0.322190     -4.781448      6.233494
  H      -0.689127     -5.883579      7.574732
  H      -0.805148     -4.963530      9.900871
  H      -0.104327     -3.163447     11.460295
  H       0.666566     -0.976695     10.582270
  H       0.715065     -0.608714      8.113731
  H       0.009987     -2.415251      6.556011
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125875169626
  N      -2.595364     -3.847015      2.599406
  C      -2.111213     -4.797908      1.596113
  C      -1.999459     -6.181900      2.225246
  N      -3.177076     -6.451113      3.106089
  C      -4.373101     -6.868246      2.316372
  C      -5.641597     -6.637211      3.129133
  N      -5.554551     -5.319782      3.754332
  Mo     -3.710557     -4.627905      4.049746
  N      -2.734955     -5.433630      5.560283
  C      -2.071018     -6.723350      5.294019
  C      -2.832597     -7.432881      4.184505
  H      -2.049215     -7.389600      6.174750
  H      -1.011890     -6.584455      4.994658
  H      -3.783684     -7.815555      4.581221
  H      -2.261118     -8.281460      3.766615
  H      -6.510628     -6.726188      2.449146
  H      -5.753482     -7.443613      3.879509
  H      -4.391057     -6.235164      1.419256
  H      -4.279520     -7.923776      2.000671
  H      -1.113586     -4.531526      1.204160
  H      -2.786932     -4.827054      0.720630
  H      -1.110353     -6.216264      2.869080
  H      -1.908225     -6.982671      1.468450
  C       0.513787     -1.857683      3.007017
  N      -0.611588     -2.719410      3.329594
  C      -1.931943     -2.555657      2.683595
  C      -1.885498     -1.781699      1.327062
  C      -3.278074     -1.549190      0.779795
  C      -4.152250     -0.649358      1.413434
  C      -5.463589     -0.462491      0.950384
  C      -5.916707     -1.162230     -0.163880
  C      -5.055397     -2.051588     -0.812579
  C      -3.749634     -2.242183     -0.343371
  C      -7.649567     -6.893875      5.907228
  N      -6.745931     -5.753997      5.880767
  C      -6.635297     -4.928887      4.660591
  C      -7.985989     -4.764768      3.936226
  C      -9.006701     -3.859705      4.592303
  C      -9.955180     -3.178996      3.789469
  C     -10.918591     -2.347098      4.359753
  C     -10.949141     -2.173806      5.753185
  C     -10.013037     -2.822184      6.543749
  C      -9.051612     -3.654765      5.970099
  C      -3.468605     -6.407623      8.248796
  N      -3.238791     -5.027301      7.938605
  C      -2.384617     -4.752990      6.806932
  C      -0.900477     -4.899687      7.186921
  C      -0.436123     -3.838713      8.150487
  C      -0.468359     -4.046415      9.536710
  C      -0.071153     -3.044051     10.430111
  C       0.367912     -1.809308      9.951330
  C       0.401623     -1.586163      8.572156
  C       0.005486     -2.593269      7.679825
  H       0.811649     -1.857340      1.948355
  H       1.370845     -2.180582      3.589219
  H       0.303507     -0.818230      3.303861
  H      -0.356414     -3.713270      3.318036
  H      -2.567073     -1.938699      3.351454
  H      -1.270527     -2.334131      0.598615
  H      -1.383561     -0.813252      1.496959
  H      -3.793785     -0.080806      2.291245
  H      -6.124350      0.244194      1.463240
  H      -6.927959     -1.005160     -0.522405
  H      -5.388734     -2.586077     -1.691929
  H      -3.076147     -2.933188     -0.856430
  H      -7.486981     -7.434292      6.846621
  H      -8.699875     -6.553165      5.906711
  H      -7.532309     -7.617247      5.084748
  H      -5.789588     -6.038758      6.157922
  H      -6.342668     -3.917810      4.997058
  H      -7.753186     -4.357228      2.943725
  H      -8.432584     -5.759310      3.756374
  H      -9.928418     -3.308435      2.705113
  H     -11.646015     -1.836138      3.720213
  H     -11.693954     -1.528600      6.212360
  H     -10.023905     -2.685227      7.629971
  H      -8.309775     -4.158874      6.601735
  H      -2.511720     -6.891182      8.504972
  H      -3.963685     -6.988011      7.435061
  H      -4.113537     -6.464629      9.109657
  H      -4.135916     -4.602062      7.762713
  H      -2.540366     -3.697859      6.605907
  H      -0.328119     -4.821584      6.253022
  H      -0.713029     -5.897509      7.600127
  H      -0.817619     -5.007219      9.918107
  H      -0.110728     -3.223254     11.509617
  H       0.681414     -1.025825     10.648768
  H       0.741382     -0.625108      8.190147
  H       0.028220     -2.415577      6.607261
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124660657916
  N      -2.596506     -3.816149      2.611239
  C      -2.124128     -4.764353      1.600483
  C      -2.014947     -6.151443      2.224451
  N      -3.189676     -6.422271      3.108972
  C      -4.387183     -6.837565      2.322011
  C      -5.653119     -6.604068      3.137979
  N      -5.565526     -5.286918      3.763155
  Mo     -3.717403     -4.598163      4.058298
  N      -2.737785     -5.409122      5.561554
  C      -2.071928     -6.694336      5.290168
  C      -2.839124     -7.403259      4.184232
  H      -2.045227     -7.362569      6.168038
  H      -1.013934     -6.552821      4.988045
  H      -3.786953     -7.785946      4.585107
  H      -2.268888     -8.251104      3.764525
  H      -6.523072     -6.693895      2.459404
  H      -5.763384     -7.410110      3.889713
  H      -4.404747     -6.204389      1.424275
  H      -4.297829     -7.894135      2.007304
  H      -1.126858     -4.498461      1.204804
  H      -2.805608     -4.787042      0.729022
  H      -1.123403     -6.187697      2.864914
  H      -1.927277     -6.949317      1.465997
  C       0.518885     -1.874502      2.989697
  N      -0.598084     -2.720850      3.330957
  C      -1.921133     -2.537262      2.692053
  C      -1.872219     -1.781798      1.331105
  C      -3.252277     -1.546718      0.781100
  C      -4.116044     -0.635976      1.398396
  C      -5.420971     -0.454601      0.928181
  C      -5.885655     -1.186942     -0.184548
  C      -5.034416     -2.087348     -0.815731
  C      -3.729384     -2.263814     -0.337850
  C      -7.658713     -6.885811      5.911479
  N      -6.759600     -5.737233      5.892421
  C      -6.646194     -4.905748      4.673849
  C      -7.992646     -4.755603      3.938256
  C      -9.023577     -3.869177      4.596344
  C      -9.964409     -3.201538      3.793535
  C     -10.942874     -2.374564      4.352613
  C     -10.996951     -2.193684      5.728398
  C     -10.064756     -2.849533      6.539871
  C      -9.087289     -3.677559      5.977504
  C      -3.451327     -6.519440      8.282828
  N      -3.268314     -5.048433      7.981378
  C      -2.396997     -4.728572      6.820165
  C      -0.896250     -4.872153      7.188097
  C      -0.432382     -3.820907      8.151671
  C      -0.464316     -4.042181      9.542160
  C      -0.050200     -3.054598     10.426041
  C       0.410790     -1.820992      9.936585
  C       0.443716     -1.581744      8.551622
  C       0.022845     -2.574032      7.673027
  H       0.798675     -1.873623      1.926765
  H       1.383432     -2.207907      3.564705
  H       0.320244     -0.843830      3.277375
  H      -0.357644     -3.707907      3.316670
  H      -2.541621     -1.909308      3.364064
  H      -1.268698     -2.350664      0.612058
  H      -1.359628     -0.815283      1.491478
  H      -3.768223     -0.063592      2.264146
  H      -6.078285      0.253061      1.425327
  H      -6.903251     -1.051498     -0.550080
  H      -5.388486     -2.664042     -1.697495
  H      -3.069710     -2.970485     -0.837545
  H      -7.494645     -7.429282      6.850388
  H      -8.706567     -6.550987      5.913833
  H      -7.540220     -7.607512      5.080996
  H      -5.806690     -6.010192      6.163204
  H      -6.358204     -3.891448      5.020270
  H      -7.755854     -4.343469      2.943718
  H      -8.431845     -5.752021      3.750613
  H      -9.920546     -3.328223      2.711309
  H     -11.665986     -1.865309      3.702737
  H     -11.754195     -1.545573      6.171606
  H     -10.093295     -2.711296      7.618306
  H      -8.351391     -4.175429      6.614932
  H      -2.495400     -6.997325      8.555563
  H      -3.885330     -7.120727      7.417078
  H      -4.125016     -6.640557      9.169648
  H      -4.179971     -4.611460      7.790072
  H      -2.574241     -3.648013      6.629160
  H      -0.321499     -4.779391      6.249735
  H      -0.695052     -5.875795      7.596188
  H      -0.824875     -5.003312      9.929358
  H      -0.087548     -3.243974     11.502538
  H       0.741229     -1.049435     10.630596
  H       0.802821     -0.621779      8.160169
  H       0.051030     -2.388767      6.593437
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125137930977
  N      -2.583962     -3.828310      2.613806
  C      -2.116329     -4.768510      1.593879
  C      -2.021485     -6.164561      2.208930
  N      -3.201271     -6.433701      3.088730
  C      -4.403240     -6.834659      2.299747
  C      -5.666298     -6.603586      3.122247
  N      -5.568951     -5.292206      3.759337
  Mo     -3.715680     -4.614762      4.051112
  N      -2.740790     -5.441573      5.550578
  C      -2.088191     -6.732293      5.272384
  C      -2.860766     -7.427027      4.157602
  H      -2.069360     -7.406591      6.146205
  H      -1.027158     -6.598406      4.972967
  H      -3.813716     -7.806786      4.553482
  H      -2.295681     -8.276610      3.732490
  H      -6.539959     -6.681500      2.445897
  H      -5.778015     -7.417708      3.867511
  H      -4.420160     -6.192189      1.407521
  H      -4.319875     -7.888911      1.975185
  H      -1.111826     -4.506071      1.203489
  H      -2.795444     -4.777523      0.716782
  H      -1.130390     -6.214266      2.853166
  H      -1.939141     -6.956008      1.443881
  C       0.533674     -1.887001      2.971871
  N      -0.576980     -2.760850      3.328891
  C      -1.903625     -2.562808      2.704093
  C      -1.859144     -1.794400      1.355572
  C      -3.234395     -1.546735      0.820537
  C      -4.096976     -0.641153      1.454376
  C      -5.405729     -0.456705      0.999076
  C      -5.884404     -1.177878     -0.119388
  C      -5.026339     -2.065856     -0.766925
  C      -3.714625     -2.244206     -0.301674
  C      -7.636117     -6.927893      5.877073
  N      -6.739607     -5.765994      5.882360
  C      -6.641453     -4.914910      4.678512
  C      -7.986515     -4.753452      3.950763
  C      -9.014065     -3.867021      4.610443
  C      -9.938574     -3.209329      3.807723
  C     -10.919735     -2.380234      4.355263
  C     -10.995576     -2.182576      5.724070
  C     -10.071739     -2.830227      6.548957
  C      -9.086478     -3.671728      6.003048
  C      -3.453751     -6.432756      8.294856
  N      -3.258739     -5.045035      7.962760
  C      -2.392282     -4.755123      6.805761
  C      -0.890689     -4.890380      7.179109
  C      -0.430873     -3.825525      8.135440
  C      -0.455742     -4.018094      9.530044
  C      -0.067125     -3.000099     10.413498
  C       0.355295     -1.772088      9.921217
  C       0.384737     -1.564728      8.532012
  C      -0.003635     -2.587154      7.648302
  H       0.798032     -1.859078      1.884624
  H       1.441837     -2.214836      3.546182
  H       0.316314     -0.850541      3.273740
  H      -0.338406     -3.737051      3.295432
  H      -2.519634     -1.940368      3.390751
  H      -1.259723     -2.359411      0.623074
  H      -1.345912     -0.840659      1.526166
  H      -3.747667     -0.083098      2.309919
  H      -6.064959      0.242764      1.509426
  H      -6.925486     -1.049488     -0.476753
  H      -5.384861     -2.633457     -1.640180
  H      -3.055037     -2.947527     -0.814637
  H      -7.465200     -7.501634      6.808974
  H      -8.682062     -6.594812      5.892573
  H      -7.523659     -7.635795      5.019944
  H      -5.808626     -6.034178      6.131037
  H      -6.348838     -3.899953      5.043239
  H      -7.754482     -4.338978      2.963091
  H      -8.423678     -5.747448      3.760148
  H      -9.884705     -3.338203      2.721066
  H     -11.627754     -1.864711      3.689328
  H     -11.765003     -1.518347      6.142264
  H     -10.113156     -2.679112      7.622401
  H      -8.358352     -4.179825      6.657063
  H      -2.474737     -6.895812      8.532671
  H      -3.928395     -7.023280      7.512671
  H      -4.103901     -6.499302      9.183931
  H      -4.194104     -4.619803      7.789339
  H      -2.563619     -3.675368      6.602743
  H      -0.318390     -4.809420      6.246032
  H      -0.691344     -5.889600      7.595564
  H      -0.792079     -4.975344      9.923483
  H      -0.098849     -3.165828     11.487444
  H       0.663659     -0.979167     10.616390
  H       0.716915     -0.607107      8.135674
  H       0.023021     -2.423324      6.558437
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124214833491
  N      -2.589238     -3.850962      2.609827
  C      -2.111949     -4.801618      1.602570
  C      -2.006523     -6.188442      2.234583
  N      -3.185528     -6.452840      3.115897
  C      -4.381524     -6.870046      2.327698
  C      -5.650507     -6.634052      3.137574
  N      -5.563271     -5.314650      3.757240
  Mo     -3.716431     -4.625463      4.056279
  N      -2.743684     -5.428779      5.568205
  C      -2.077237     -6.717112      5.304838
  C      -2.840409     -7.431221      4.197147
  H      -2.055147     -7.381336      6.187641
  H      -1.017235     -6.577852      5.006357
  H      -3.791061     -7.812669      4.595750
  H      -2.268544     -8.281343      3.782480
  H      -6.518198     -6.724519      2.456034
  H      -5.764997     -7.437019      3.891409
  H      -4.397769     -6.240556      1.427677
  H      -4.289957     -7.927208      2.017128
  H      -1.111985     -4.539955      1.209640
  H      -2.788958     -4.826397      0.726706
  H      -1.117407     -6.224732      2.880526
  H      -1.917325     -6.990738      1.478313
  C       0.521780     -1.836312      2.987484
  N      -0.596793     -2.732410      3.327150
  C      -1.923800     -2.564817      2.695962
  C      -1.885398     -1.790506      1.345787
  C      -3.273491     -1.554206      0.809138
  C      -4.144950     -0.650117      1.459043
  C      -5.445122     -0.458284      1.016708
  C      -5.895801     -1.143009     -0.084004
  C      -5.035153     -2.034505     -0.750988
  C      -3.740785     -2.233665     -0.302946
  C      -7.655256     -6.889783      5.897273
  N      -6.759969     -5.748214      5.874287
  C      -6.646949     -4.924377      4.658483
  C      -7.987752     -4.767583      3.925785
  C      -9.019870     -3.865568      4.567136
  C      -9.948489     -3.193728      3.743220
  C     -10.922475     -2.368359      4.295540
  C     -10.983808     -2.192040      5.702755
  C     -10.061602     -2.838491      6.522834
  C      -9.090830     -3.663980      5.964884
  C      -3.482030     -6.434118      8.268576
  N      -3.265974     -5.036950      7.963051
  C      -2.403466     -4.740598      6.815414
  C      -0.908872     -4.888134      7.184501
  C      -0.429442     -3.831532      8.138903
  C      -0.446677     -4.032178      9.507336
  C      -0.024487     -3.031865     10.377145
  C       0.420612     -1.805096      9.883579
  C       0.435151     -1.590541      8.523413
  C       0.016494     -2.594785      7.657077
  H       0.814997     -1.802701      1.909354
  H       1.414000     -2.152680      3.560015
  H       0.283790     -0.784451      3.303153
  H      -0.336276     -3.726209      3.295335
  H      -2.551421     -1.949700      3.372383
  H      -1.276795     -2.343358      0.608837
  H      -1.383797     -0.829363      1.517122
  H      -3.780441     -0.084310      2.332465
  H      -6.105695      0.251065      1.542404
  H      -6.911690     -0.985538     -0.430421
  H      -5.367125     -2.557086     -1.616237
  H      -3.069582     -2.929148     -0.829578
  H      -7.493785     -7.427945      6.836357
  H      -8.705749     -6.552594      5.893929
  H      -7.531417     -7.612747      5.073764
  H      -5.806937     -6.029702      6.151109
  H      -6.359468     -3.913783      5.000178
  H      -7.747767     -4.366575      2.932133
  H      -8.424828     -5.760147      3.750469
  H      -9.896302     -3.327980      2.658707
  H     -11.625010     -1.869014      3.653973
  H     -11.742429     -1.546887      6.142152
  H     -10.095529     -2.699422      7.616484
  H      -8.370412     -4.159277      6.600960
  H      -2.525406     -6.915411      8.525318
  H      -3.954696     -7.015733      7.449627
  H      -4.118479     -6.496807      9.146135
  H      -4.165894     -4.616285      7.775768
  H      -2.572348     -3.670055      6.617175
  H      -0.340797     -4.810050      6.248733
  H      -0.719697     -5.888981      7.597360
  H      -0.797452     -4.987153      9.897862
  H      -0.043454     -3.207001     11.448856
  H       0.761052     -1.022293     10.571120
  H       0.783914     -0.636642      8.125826
  H       0.031287     -2.423574      6.582949
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124433099588
  N      -2.591863     -3.832884      2.606335
  C      -2.115282     -4.782383      1.597847
  C      -2.000173     -6.165963      2.223523
  N      -3.175644     -6.437507      3.104590
  C      -4.370749     -6.854315      2.314887
  C      -5.640108     -6.625009      3.127484
  N      -5.556013     -5.308625      3.754848
  Mo     -3.712258     -4.615811      4.050509
  N      -2.731259     -5.422066      5.556733
  C      -2.066226     -6.707681      5.288956
  C      -2.827294     -7.417760      4.180091
  H      -2.042965     -7.374541      6.167993
  H      -1.008287     -6.566403      4.991704
  H      -3.775175     -7.803067      4.577586
  H      -2.254782     -8.264090      3.760927
  H      -6.508010     -6.714888      2.446986
  H      -5.750677     -7.431596      3.876697
  H      -4.388023     -6.219951      1.419321
  H      -4.277347     -7.909619      1.998054
  H      -1.121663     -4.514890      1.200726
  H      -2.796110     -4.812195      0.727822
  H      -1.110543     -6.199097      2.865153
  H      -1.909156     -6.964943      1.465383
  C       0.511244     -1.825138      2.988502
  N      -0.600691     -2.701581      3.310015
  C      -1.928239     -2.541207      2.678859
  C      -1.892284     -1.778831      1.318829
  C      -3.280842     -1.560642      0.772611
  C      -4.153555     -0.664628      1.389841
  C      -5.459813     -0.493231      0.923767
  C      -5.919086     -1.221137     -0.180407
  C      -5.065361     -2.113785     -0.813824
  C      -3.757926     -2.279370     -0.340796
  C      -7.669702     -6.900395      5.895019
  N      -6.759149     -5.758582      5.880737
  C      -6.637709     -4.920798      4.662342
  C      -7.989380     -4.749119      3.930971
  C      -9.000621     -3.842443      4.594277
  C      -9.941633     -3.144084      3.798829
  C     -10.896478     -2.304836      4.374306
  C     -10.925374     -2.144451      5.764678
  C      -9.994501     -2.822028      6.557656
  C      -9.043666     -3.656612      5.973414
  C      -3.439721     -6.470122      8.268611
  N      -3.258242     -5.053062      7.958112
  C      -2.388538     -4.742001      6.812573
  C      -0.898475     -4.882812      7.184255
  C      -0.443063     -3.832457      8.161070
  C      -0.496617     -4.053110      9.558955
  C      -0.110875     -3.060033     10.459881
  C       0.352462     -1.824195      9.975853
  C       0.415790     -1.589941      8.583672
  C       0.015962     -2.584728      7.690718
  H       0.798252     -1.811132      1.932095
  H       1.367727     -2.143985      3.555412
  H       0.294918     -0.795118      3.296012
  H      -0.331257     -3.693962      3.277450
  H      -2.553989     -1.922224      3.349829
  H      -1.284086     -2.338079      0.601687
  H      -1.391073     -0.803145      1.475581
  H      -3.807261     -0.092557      2.252686
  H      -6.121084      0.207956      1.422693
  H      -6.931632     -1.088259     -0.540827
  H      -5.413114     -2.685606     -1.685685
  H      -3.093821     -2.976980     -0.842777
  H      -7.511161     -7.450644      6.833710
  H      -8.718853     -6.555672      5.892876
  H      -7.557094     -7.618095      5.064785
  H      -5.799909     -6.045322      6.155513
  H      -6.340647     -3.910244      5.009171
  H      -7.754778     -4.336811      2.938627
  H      -8.447028     -5.744226      3.746899
  H      -9.914850     -3.262036      2.714082
  H     -11.615978     -1.778408      3.741261
  H     -11.661663     -1.493892      6.228381
  H     -10.003235     -2.698514      7.645881
  H      -8.310989     -4.167546      6.591291
  H      -2.507752     -6.899131      8.522995
  H      -3.853715     -7.058937      7.452488
  H      -4.117291     -6.600754      9.133796
  H      -4.148031     -4.651447      7.783361
  H      -2.560288     -3.671041      6.620909
  H      -0.322168     -4.784480      6.244695
  H      -0.697089     -5.890004      7.584505
  H      -0.862108     -5.015812      9.941937
  H      -0.173847     -3.246007     11.545657
  H       0.665566     -1.051169     10.675817
  H       0.779152     -0.628844      8.196183
  H       0.064133     -2.402027      6.611360
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124467651389
  N      -2.583261     -3.823055      2.619379
  C      -2.116900     -4.767526      1.603617
  C      -2.015283     -6.158681      2.222758
  N      -3.192911     -6.427804      3.104732
  C      -4.390591     -6.837750      2.315201
  C      -5.655445     -6.605188      3.132260
  N      -5.564295     -5.290814      3.762673
  Mo     -3.714821     -4.604904      4.059331
  N      -2.739537     -5.421548      5.561325
  C      -2.081177     -6.710983      5.288717
  C      -2.849255     -7.413824      4.178656
  H      -2.059924     -7.381208      6.165402
  H      -1.020910     -6.574648      4.988461
  H      -3.800661     -7.794491      4.575952
  H      -2.280715     -8.263293      3.758355
  H      -6.526228     -6.690123      2.453763
  H      -5.767130     -7.414842      3.881080
  H      -4.406603     -6.200830      1.419555
  H      -4.303068     -7.893131      1.996472
  H      -1.117288     -4.504416      1.208377
  H      -2.798807     -4.782296      0.731530
  H      -1.124203     -6.201737      2.864652
  H      -1.930961     -6.953589      1.461438
  C       0.519156     -1.881362      2.981492
  N      -0.578500     -2.736481      3.323289
  C      -1.906865     -2.548296      2.698796
  C      -1.875101     -1.788797      1.339709
  C      -3.259198     -1.549807      0.809470
  C      -4.116945     -0.639640      1.443099
  C      -5.428101     -0.453973      0.992163
  C      -5.908192     -1.183061     -0.118743
  C      -5.062772     -2.083251     -0.765986
  C      -3.749408     -2.262117     -0.306514
  C      -7.653462     -6.906455      5.888223
  N      -6.754782     -5.753999      5.883897
  C      -6.643924     -4.913581      4.673323
  C      -7.986872     -4.758453      3.935375
  C      -9.015859     -3.869316      4.589019
  C      -9.936213     -3.200564      3.782185
  C     -10.916851     -2.365478      4.326515
  C     -10.993682     -2.176872      5.692057
  C     -10.077998     -2.837092      6.516471
  C      -9.095441     -3.677841      5.971249
  C      -3.431323     -6.457339      8.293720
  N      -3.239794     -5.030491      7.975274
  C      -2.388850     -4.741693      6.814580
  C      -0.887041     -4.888826      7.179224
  C      -0.424834     -3.831301      8.140302
  C      -0.451087     -4.041225      9.531295
  C      -0.050136     -3.039307     10.417612
  C       0.387860     -1.805151      9.931255
  C       0.416027     -1.578719      8.544899
  C       0.011854     -2.585243      7.662305
  H       0.779788     -1.866073      1.914075
  H       1.396426     -2.212537      3.547257
  H       0.315828     -0.864410      3.281347
  H      -0.332179     -3.714024      3.285150
  H      -2.519509     -1.922024      3.381219
  H      -1.279798     -2.356274      0.608686
  H      -1.361584     -0.826472      1.497854
  H      -3.761408     -0.074066      2.301634
  H      -6.080891      0.251798      1.501444
  H      -6.935252     -1.047351     -0.469737
  H      -5.432495     -2.662893     -1.645234
  H      -3.095197     -2.969031     -0.818115
  H      -7.489661     -7.463880      6.822225
  H      -8.700211     -6.572776      5.894082
  H      -7.534976     -7.619449      5.045692
  H      -5.809894     -6.027616      6.145612
  H      -6.355164     -3.901291      5.029814
  H      -7.745841     -4.346878      2.941782
  H      -8.428336     -5.752835      3.746503
  H      -9.877969     -3.324975      2.697140
  H     -11.627424     -1.842133      3.657455
  H     -11.755970     -1.516931      6.117632
  H     -10.122382     -2.694489      7.589997
  H      -8.368104     -4.188079      6.626546
  H      -2.443408     -6.955466      8.551705
  H      -3.911398     -7.054801      7.454574
  H      -4.082651     -6.529282      9.181275
  H      -4.182857     -4.574219      7.795937
  H      -2.557466     -3.669497      6.616635
  H      -0.316900     -4.799409      6.238957
  H      -0.684128     -5.891391      7.590267
  H      -0.796430     -5.001625      9.917891
  H      -0.082582     -3.220308     11.494146
  H       0.707527     -1.024665     10.626974
  H       0.756649     -0.618911      8.155956
  H       0.032418     -2.408122      6.584201
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125350927835
  N      -2.582176     -3.848841      2.614806
  C      -2.110647     -4.793016      1.599560
  C      -2.008515     -6.183996      2.225699
  N      -3.188023     -6.451983      3.106058
  C      -4.387303     -6.864586      2.319874
  C      -5.653622     -6.633727      3.137256
  N      -5.563848     -5.317298      3.762622
  Mo     -3.714712     -4.627751      4.054842
  N      -2.733819     -5.438755      5.558621
  C      -2.071877     -6.726592      5.288971
  C      -2.840678     -7.435829      4.180424
  H      -2.048372     -7.392796      6.168506
  H      -1.012869     -6.588802      4.988485
  H      -3.789522     -7.819301      4.580695
  H      -2.270699     -8.283564      3.759343
  H      -6.524725     -6.720903      2.458979
  H      -5.764082     -7.441350      3.888446
  H      -4.407023     -6.229863      1.422861
  H      -4.297359     -7.920504      2.003136
  H      -1.108572     -4.531511      1.205018
  H      -2.790093     -4.811573      0.723564
  H      -1.119479     -6.222878      2.873739
  H      -1.918909     -6.982068      1.466173
  C       0.522515     -1.827720      2.971711
  N      -0.583451     -2.745758      3.321006
  C      -1.913007     -2.571810      2.696255
  C      -1.879959     -1.801619      1.345440
  C      -3.266113     -1.561404      0.822208
  C      -4.125280     -0.652710      1.481209
  C      -5.441011     -0.464702      1.046802
  C      -5.918450     -1.163710     -0.065221
  C      -5.058668     -2.049767     -0.735554
  C      -3.749701     -2.244830     -0.293681
  C      -7.643582     -6.907465      5.882815
  N      -6.747574     -5.762150      5.872810
  C      -6.642205     -4.927215      4.667792
  C      -7.982298     -4.757194      3.939146
  C      -9.011716     -3.850974      4.578478
  C      -9.929445     -3.185459      3.752995
  C     -10.909633     -2.356638      4.293893
  C     -10.991361     -2.165866      5.685878
  C     -10.077914     -2.795959      6.509396
  C      -9.092276     -3.637457      5.970748
  C      -3.478189     -6.472325      8.289685
  N      -3.273470     -5.063107      7.974262
  C      -2.402567     -4.747710      6.818131
  C      -0.900151     -4.882409      7.184255
  C      -0.432599     -3.823713      8.140349
  C      -0.452886     -4.018063      9.521010
  C      -0.043795     -3.005913     10.390982
  C       0.397418     -1.783631      9.890652
  C       0.422657     -1.577684      8.516939
  C       0.013179     -2.591965      7.647672
  H       0.807538     -1.776693      1.877236
  H       1.450324     -2.142249      3.542177
  H       0.269572     -0.778164      3.295074
  H      -0.324690     -3.721699      3.279185
  H      -2.535273     -1.951627      3.377174
  H      -1.278415     -2.360750      0.603713
  H      -1.373765     -0.846223      1.511607
  H      -3.744714     -0.079516      2.348595
  H      -6.093191      0.244391      1.578100
  H      -6.954632     -1.013127     -0.406781
  H      -5.403836     -2.579661     -1.601027
  H      -3.083516     -2.939215     -0.823321
  H      -7.479395     -7.461389      6.815708
  H      -8.691922     -6.570272      5.887813
  H      -7.521130     -7.622761      5.044931
  H      -5.813283     -6.037641      6.133464
  H      -6.347590     -3.917319      5.019122
  H      -7.741365     -4.355111      2.950380
  H      -8.423972     -5.744989      3.762315
  H      -9.869216     -3.326001      2.669845
  H     -11.609305     -1.854555      3.630462
  H     -11.760424     -1.512119      6.109430
  H     -10.125680     -2.642233      7.589434
  H      -8.367709     -4.139808      6.633524
  H      -2.510607     -6.942001      8.555042
  H      -3.923346     -7.067049      7.469864
  H      -4.135606     -6.566994      9.160963
  H      -4.197709     -4.657726      7.792009
  H      -2.579489     -3.663664      6.624741
  H      -0.336607     -4.795127      6.250456
  H      -0.695670     -5.883779      7.590649
  H      -0.801352     -4.969977      9.918489
  H      -0.073105     -3.174024     11.462790
  H       0.727942     -0.995564     10.579145
  H       0.772020     -0.627250      8.112319
  H       0.045838     -2.428499      6.557448
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125515035176
  N      -2.584149     -3.837452      2.617682
  C      -2.110355     -4.783799      1.605129
  C      -2.002920     -6.171450      2.229626
  N      -3.182888     -6.440821      3.107601
  C      -4.377616     -6.853730      2.314085
  C      -5.647792     -6.622945      3.124257
  N      -5.560244     -5.307804      3.754171
  Mo     -3.715851     -4.619331      4.056044
  N      -2.742474     -5.430134      5.563900
  C      -2.080650     -6.719469      5.297219
  C      -2.841867     -7.425681      4.184337
  H      -2.062085     -7.387186      6.176522
  H      -1.019691     -6.581953      5.001878
  H      -3.794448     -7.807981      4.578038
  H      -2.270877     -8.274819      3.766399
  H      -6.515281     -6.708681      2.441685
  H      -5.762526     -7.431584      3.872437
  H      -4.391695     -6.218346      1.417992
  H      -4.285785     -7.909018      1.996462
  H      -1.113050     -4.519235      1.209193
  H      -2.790651     -4.807251      0.732176
  H      -1.114611     -6.209785      2.875154
  H      -1.913163     -6.969351      1.470121
  C       0.512164     -1.818020      3.000506
  N      -0.594028     -2.713584      3.322141
  C      -1.922383     -2.550117      2.697950
  C      -1.891014     -1.779403      1.347178
  C      -3.276824     -1.561434      0.806002
  C      -4.156347     -0.669956      1.431321
  C      -5.450753     -0.497430      0.975815
  C      -5.900640     -1.213632     -0.119503
  C      -5.044523     -2.108089     -0.763130
  C      -3.746164     -2.274058     -0.300231
  C      -7.678439     -6.916457      5.871734
  N      -6.765142     -5.769157      5.872927
  C      -6.643136     -4.922232      4.659531
  C      -7.988452     -4.749672      3.922963
  C      -9.001931     -3.852002      4.587385
  C      -9.925261     -3.155742      3.781483
  C     -10.885383     -2.313759      4.339990
  C     -10.937929     -2.147224      5.732326
  C     -10.016197     -2.842845      6.559542
  C      -9.060970     -3.673404      5.984577
  C      -3.459095     -6.421332      8.264716
  N      -3.250577     -5.032501      7.955138
  C      -2.393981     -4.746675      6.809883
  C      -0.901963     -4.894979      7.179038
  C      -0.431576     -3.838586      8.141139
  C      -0.462068     -4.042263      9.521367
  C      -0.061069     -3.037513     10.405264
  C       0.378321     -1.805198      9.919175
  C       0.411378     -1.589568      8.547105
  C       0.009530     -2.596754      7.667024
  H       0.795952     -1.787945      1.936646
  H       1.387993     -2.130113      3.568052
  H       0.282843     -0.786669      3.321097
  H      -0.317484     -3.705053      3.269910
  H      -2.546928     -1.934849      3.376286
  H      -1.281806     -2.333681      0.620707
  H      -1.394490     -0.808554      1.509674
  H      -3.823236     -0.116880      2.287388
  H      -6.119197      0.198703      1.480633
  H      -6.915562     -1.080905     -0.476569
  H      -5.389740     -2.674773     -1.629374
  H      -3.079333     -2.973490     -0.809741
  H      -7.523476     -7.480801      6.810349
  H      -8.726753     -6.571992      5.867116
  H      -7.564976     -7.628507      5.029529
  H      -5.812075     -6.055802      6.145255
  H      -6.346535     -3.911047      5.016032
  H      -7.752405     -4.329306      2.934413
  H      -8.439158     -5.743599      3.729706
  H      -9.881220     -3.278024      2.699838
  H     -11.584953     -1.798542      3.712073
  H     -11.684239     -1.490927      6.178768
  H     -10.041594     -2.719635      7.651386
  H      -8.348460     -4.166872      6.590173
  H      -2.506302     -6.893374      8.522294
  H      -3.916343     -7.003745      7.446428
  H      -4.109642     -6.494056      9.138738
  H      -4.148089     -4.613725      7.775169
  H      -2.557008     -3.682768      6.608628
  H      -0.333782     -4.808929      6.240764
  H      -0.707928     -5.896313      7.586412
  H      -0.811702     -5.000856      9.907508
  H      -0.093726     -3.214062     11.481615
  H       0.701583     -1.021288     10.612983
  H       0.754494     -0.631652      8.157728
  H       0.028667     -2.423376      6.597739
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125895230218
  N      -2.570807     -3.837232      2.619771
  C      -2.103418     -4.788174      1.609651
  C      -2.000166     -6.175123      2.233765
  N      -3.179652     -6.439721      3.113889
  C      -4.373251     -6.852875      2.320267
  C      -5.642482     -6.615013      3.128549
  N      -5.554782     -5.298066      3.754218
  Mo     -3.707681     -4.612811      4.057533
  N      -2.742719     -5.423943      5.570178
  C      -2.080316     -6.713625      5.305638
  C      -2.840685     -7.420806      4.194386
  H      -2.062911     -7.381157      6.185629
  H      -1.019323     -6.576464      5.009809
  H      -3.793875     -7.800261      4.588591
  H      -2.269651     -8.271753      3.780040
  H      -6.509503     -6.702479      2.445966
  H      -5.758757     -7.420358      3.879475
  H      -4.384759     -6.220768      1.421774
  H      -4.284258     -7.909527      2.007383
  H      -1.106310     -4.526886      1.212383
  H      -2.785506     -4.808526      0.739290
  H      -1.110830     -6.216120      2.875782
  H      -1.914633     -6.973575      1.475305
  C       0.520932     -1.843878      2.965962
  N      -0.566105     -2.723386      3.301960
  C      -1.903565     -2.550875      2.690017
  C      -1.889902     -1.791375      1.324849
  C      -3.291064     -1.557957      0.809901
  C      -4.147014     -0.652118      1.452139
  C      -5.465027     -0.468284      1.015312
  C      -5.946570     -1.186850     -0.082976
  C      -5.104532     -2.080799     -0.739359
  C      -3.789402     -2.264591     -0.296899
  C      -7.673703     -6.885948      5.891103
  N      -6.770672     -5.747423      5.873824
  C      -6.643196     -4.916574      4.655784
  C      -7.983904     -4.762568      3.910705
  C      -9.011288     -3.857807      4.553699
  C      -9.924020     -3.164751      3.749461
  C     -10.891494     -2.333011      4.312234
  C     -10.961300     -2.170846      5.689845
  C     -10.057638     -2.846298      6.493511
  C      -9.091963     -3.684250      5.934988
  C      -3.431242     -6.462991      8.286916
  N      -3.247794     -5.041208      7.975478
  C      -2.393989     -4.744188      6.819130
  C      -0.895076     -4.885459      7.184624
  C      -0.429464     -3.825696      8.146043
  C      -0.476854     -4.036983      9.542322
  C      -0.067272     -3.044311     10.428360
  C       0.396764     -1.811316      9.939598
  C       0.447411     -1.582538      8.548692
  C       0.034735     -2.580980      7.666016
  H       0.779202     -1.807921      1.900339
  H       1.386152     -2.175168      3.511550
  H       0.302862     -0.829278      3.289183
  H      -0.292891     -3.708508      3.244319
  H      -2.514725     -1.930149      3.376201
  H      -1.301485     -2.354820      0.586783
  H      -1.375740     -0.823271      1.476022
  H      -3.774373     -0.075816      2.313255
  H      -6.113286      0.239084      1.532778
  H      -6.965520     -1.043311     -0.420427
  H      -5.470315     -2.643924     -1.609625
  H      -3.135357     -2.964947     -0.817339
  H      -7.513938     -7.426272      6.825807
  H      -8.719338     -6.545675      5.892531
  H      -7.555086     -7.606090      5.065842
  H      -5.811518     -6.035820      6.150286
  H      -6.358605     -3.906766      5.004268
  H      -7.733882     -4.364704      2.912959
  H      -8.431177     -5.755589      3.732458
  H      -9.866936     -3.266317      2.653292
  H     -11.596109     -1.786731      3.649395
  H     -11.709407     -1.516746      6.133550
  H     -10.097392     -2.728742      7.580709
  H      -8.368814     -4.234366      6.604046
  H      -2.478096     -6.919098      8.539361
  H      -3.874175     -7.052885      7.463608
  H      -4.095006     -6.563361      9.171303
  H      -4.158859     -4.598526      7.799630
  H      -2.569352     -3.675847      6.621785
  H      -0.322786     -4.795115      6.240351
  H      -0.694314     -5.887747      7.597897
  H      -0.843325     -4.997268      9.930324
  H      -0.109241     -3.227712     11.507091
  H       0.724244     -1.036844     10.632526
  H       0.813390     -0.624063      8.155905
  H       0.073948     -2.403961      6.587344
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127070018228
  N      -2.573479     -3.838152      2.621521
  C      -2.110775     -4.778759      1.600096
  C      -2.005605     -6.170584      2.217771
  N      -3.181492     -6.442261      3.100215
  C      -4.380487     -6.853003      2.312233
  C      -5.646908     -6.621173      3.128143
  N      -5.555951     -5.306485      3.758215
  Mo     -3.706387     -4.622126      4.057918
  N      -2.729443     -5.441838      5.559275
  C      -2.063791     -6.723783      5.281983
  C      -2.831683     -7.428259      4.170991
  H      -2.037017     -7.395498      6.155920
  H      -1.006277     -6.580161      4.981733
  H      -3.779253     -7.814458      4.568641
  H      -2.260621     -8.273297      3.747118
  H      -6.517070     -6.705434      2.448782
  H      -5.759421     -7.430817      3.876796
  H      -4.397431     -6.216644      1.416601
  H      -4.291757     -7.908737      1.993916
  H      -1.113489     -4.513734      1.200403
  H      -2.796321     -4.794531      0.730728
  H      -1.114603     -6.212032      2.860301
  H      -1.920088     -6.964854      1.455491
  C       0.526761     -1.843934      2.959355
  N      -0.562824     -2.746281      3.304105
  C      -1.901544     -2.563163      2.697290
  C      -1.887870     -1.797852      1.343682
  C      -3.276364     -1.564642      0.831030
  C      -4.128614     -0.656985      1.479666
  C      -5.449584     -0.482713      1.047175
  C      -5.942371     -1.210476     -0.058045
  C      -5.092518     -2.097088     -0.717973
  C      -3.772790     -2.269710     -0.277120
  C      -7.643381     -6.920975      5.868163
  N      -6.743776     -5.770274      5.872402
  C      -6.634253     -4.924505      4.668276
  C      -7.974461     -4.755861      3.935474
  C      -8.992055     -3.851819      4.589514
  C      -9.899869     -3.149338      3.770873
  C     -10.869459     -2.301603      4.316027
  C     -10.947868     -2.138979      5.705219
  C     -10.045572     -2.812180      6.523062
  C      -9.074950     -3.661292      5.970963
  C      -3.488107     -6.499199      8.276957
  N      -3.274644     -5.068215      7.968268
  C      -2.396064     -4.753582      6.822307
  C      -0.899075     -4.884022      7.199122
  C      -0.443129     -3.817402      8.150389
  C      -0.467834     -4.006441      9.540945
  C      -0.070518     -2.991418     10.411582
  C       0.363654     -1.767376      9.908965
  C       0.393536     -1.562730      8.523144
  C      -0.006597     -2.582655      7.653704
  H       0.786334     -1.797634      1.879254
  H       1.444832     -2.158858      3.518244
  H       0.287914     -0.817467      3.277221
  H      -0.301529     -3.716500      3.239047
  H      -2.510175     -1.941403      3.389915
  H      -1.296202     -2.361161      0.606024
  H      -1.379770     -0.835576      1.499995
  H      -3.749488     -0.074389      2.336712
  H      -6.098363      0.221756      1.568245
  H      -6.983405     -1.083246     -0.396503
  H      -5.461328     -2.664569     -1.584718
  H      -3.117815     -2.969095     -0.798382
  H      -7.481193     -7.486677      6.798876
  H      -8.688392     -6.582400      5.876450
  H      -7.526804     -7.630460      5.019644
  H      -5.808009     -6.050064      6.125902
  H      -6.342121     -3.913848      5.029765
  H      -7.735246     -4.347874      2.945431
  H      -8.422757     -5.746900      3.749587
  H      -9.839074     -3.270681      2.690767
  H     -11.564767     -1.759434      3.646650
  H     -11.703240     -1.471469      6.133091
  H     -10.092655     -2.667827      7.589015
  H      -8.363494     -4.167098      6.604036
  H      -2.529465     -6.977147      8.555642
  H      -3.949030     -7.097435      7.443379
  H      -4.148611     -6.584986      9.137456
  H      -4.189014     -4.650452      7.765971
  H      -2.569252     -3.670380      6.629527
  H      -0.326880     -4.800544      6.271417
  H      -0.697360     -5.878584      7.613678
  H      -0.811355     -4.959607      9.941088
  H      -0.108588     -3.154834     11.490482
  H       0.677674     -0.975019     10.601374
  H       0.732917     -0.609579      8.121139
  H       0.025469     -2.424026      6.563085
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5709.863214180928
  N      -2.569224     -3.852353      2.620297
  C      -2.099022     -4.798360      1.606282
  C      -1.996887     -6.187226      2.232803
  N      -3.178582     -6.453527      3.110201
  C      -4.373372     -6.868732      2.318860
  C      -5.644039     -6.634531      3.127970
  N      -5.556621     -5.317681      3.752251
  Mo     -3.711446     -4.627914      4.054559
  N      -2.742091     -5.438457      5.565909
  C      -2.075407     -6.724862      5.299054
  C      -2.836046     -7.435819      4.187728
  H      -2.053002     -7.391037      6.179022
  H      -1.015747     -6.583877      5.002098
  H      -3.787335     -7.819419      4.583159
  H      -2.263108     -8.283986      3.770922
  H      -6.511478     -6.721755      2.445491
  H      -5.759512     -7.440484      3.879327
  H      -4.388338     -6.237390      1.419949
  H      -4.281518     -7.925356      2.006015
  H      -1.098635     -4.537847      1.210055
  H      -2.779411     -4.817526      0.731831
  H      -1.109159     -6.226285      2.881374
  H      -1.906456     -6.986171      1.474048
  C       0.518935     -1.801984      2.978071
  N      -0.574047     -2.729723      3.306607
  C      -1.908080     -2.567501      2.695415
  C      -1.896406     -1.795142      1.343878
  C      -3.291409     -1.569338      0.831840
  C      -4.156869     -0.672988      1.490123
  C      -5.470842     -0.492195      1.066821
  C      -5.949702     -1.199078     -0.033028
  C      -5.100601     -2.092657     -0.708308
  C      -3.785125     -2.270213     -0.276039
  C      -7.675187     -6.911698      5.858169
  N      -6.760659     -5.770323      5.859609
  C      -6.640045     -4.926294      4.651654
  C      -7.981769     -4.746133      3.911150
  C      -9.002564     -3.829364      4.549572
  C      -9.902007     -3.134275      3.731379
  C     -10.870433     -2.294111      4.276452
  C     -10.958927     -2.115885      5.656960
  C     -10.059953     -2.801133      6.496450
  C      -9.088583     -3.650959      5.952581
  C      -3.439147     -6.444010      8.295043
  N      -3.257721     -5.055296      7.978479
  C      -2.402409     -4.749332      6.815600
  C      -0.898445     -4.886694      7.174616
  C      -0.430988     -3.828959      8.136283
  C      -0.464719     -4.028326      9.516374
  C      -0.058261     -3.021291     10.397300
  C       0.393666     -1.795812      9.902342
  C       0.426098     -1.583283      8.530629
  C       0.015917     -2.591913      7.656867
  H       0.794756     -1.747462      1.899801
  H       1.431760     -2.106057      3.539064
  H       0.265474     -0.770391      3.312300
  H      -0.292138     -3.707822      3.238747
  H      -2.524689     -1.951898      3.381522
  H      -1.297207     -2.348209      0.599708
  H      -1.397814     -0.831795      1.503894
  H      -3.795760     -0.119337      2.344257
  H      -6.127343      0.207692      1.598078
  H      -6.983828     -1.058081     -0.365619
  H      -5.459212     -2.643289     -1.570186
  H      -3.124064     -2.967057     -0.808392
  H      -7.524101     -7.476602      6.796187
  H      -8.725123     -6.564158      5.852215
  H      -7.558177     -7.623345      5.017053
  H      -5.820009     -6.057009      6.127189
  H      -6.340639     -3.917242      5.007061
  H      -7.732646     -4.342964      2.919821
  H      -8.436922     -5.734212      3.732359
  H      -9.833175     -3.271948      2.665710
  H     -11.546746     -1.798812      3.653243
  H     -11.714939     -1.464334      6.094441
  H     -10.109224     -2.688296      7.602949
  H      -8.376935     -4.189584      6.620356
  H      -2.448268     -6.924712      8.525756
  H      -3.903262     -7.025076      7.480390
  H      -4.079944     -6.521269      9.206730
  H      -4.177739     -4.649638      7.816636
  H      -2.582124     -3.675567      6.616418
  H      -0.334676     -4.794947      6.231200
  H      -0.692180     -5.893412      7.581294
  H      -0.819874     -4.982670      9.906867
  H      -0.096048     -3.194298     11.475070
  H       0.726996     -1.013281     10.591601
  H       0.779398     -0.629857      8.133146
  H       0.041411     -2.421354      6.578857
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.124001711393
  N      -2.570068     -3.853080      2.620036
  C      -2.099061     -4.800331      1.607144
  C      -1.996150     -6.188513      2.235276
  N      -3.178094     -6.454377      3.112682
  C      -4.372141     -6.870946      2.321055
  C      -5.643378     -6.636277      3.128956
  N      -5.556810     -5.318795      3.751867
  Mo     -3.712282     -4.627985      4.054782
  N      -2.743608     -5.436193      5.567449
  C      -2.076144     -6.722694      5.302738
  C      -2.835734     -7.435356      4.191822
  H      -2.054031     -7.387960      6.184030
  H      -1.016056     -6.581628      5.006158
  H      -3.787357     -7.818916      4.587295
  H      -2.262091     -8.283971      3.776441
  H      -6.510279     -6.724574      2.445916
  H      -5.759103     -7.441341      3.880999
  H      -4.386726     -6.240587      1.421471
  H      -4.279685     -7.927798      2.009433
  H      -1.098859     -4.539916      1.210810
  H      -2.779297     -4.820907      0.732621
  H      -1.108549     -6.226431      2.884025
  H      -1.905096     -6.988397      1.477286
  C       0.515414     -1.795222      2.979365
  N      -0.576254     -2.724750      3.306539
  C      -1.910537     -2.566024      2.695128
  C      -1.899456     -1.793215      1.343328
  C      -3.295419     -1.569201      0.829545
  C      -4.163866     -0.674562      1.486637
  C      -5.475555     -0.494552      1.062848
  C      -5.950107     -1.198896     -0.034666
  C      -5.100101     -2.091968     -0.710431
  C      -3.786551     -2.269348     -0.278099
  C      -7.679965     -6.908933      5.859523
  N      -6.764518     -5.768781      5.859671
  C      -6.641197     -4.926495      4.650018
  C      -7.982819     -4.747101      3.907995
  C      -9.003449     -3.829232      4.545052
  C      -9.901907     -3.135143      3.727141
  C     -10.868447     -2.295351      4.272407
  C     -10.956823     -2.115458      5.652333
  C     -10.057852     -2.801103      6.493645
  C      -9.088212     -3.650836      5.950116
  C      -3.435269     -6.436461      8.291272
  N      -3.256496     -5.052516      7.977943
  C      -2.403840     -4.748433      6.815424
  C      -0.900241     -4.888200      7.173747
  C      -0.429264     -3.831553      8.136376
  C      -0.462945     -4.033936      9.516067
  C      -0.053960     -3.031006     10.402011
  C       0.402204     -1.801977      9.911605
  C       0.434826     -1.586163      8.531567
  C       0.021033     -2.593460      7.658737
  H       0.792079     -1.740161      1.902086
  H       1.424148     -2.097214      3.538788
  H       0.260181     -0.763912      3.314438
  H      -0.290911     -3.705487      3.237767
  H      -2.528418     -1.951932      3.380527
  H      -1.298732     -2.344876      0.599399
  H      -1.402591     -0.828650      1.503912
  H      -3.806122     -0.122434      2.339490
  H      -6.133880      0.204548      1.593677
  H      -6.981430     -1.057852     -0.367044
  H      -5.456600     -2.640943     -1.571537
  H      -3.124146     -2.965504     -0.810744
  H      -7.530389     -7.471717      6.798562
  H      -8.730437     -6.560850      5.851517
  H      -7.562287     -7.621468      5.020833
  H      -5.820558     -6.057333      6.130430
  H      -6.341785     -3.917612      5.003910
  H      -7.732766     -4.345173      2.915727
  H      -8.438251     -5.735177      3.730302
  H      -9.833516     -3.273556      2.660322
  H     -11.542282     -1.802349      3.652102
  H     -11.711779     -1.463954      6.089537
  H     -10.106202     -2.688523      7.604630
  H      -8.374836     -4.191662      6.620955
  H      -2.444565     -6.915620      8.518878
  H      -3.897818     -7.013551      7.477992
  H      -4.076517     -6.514449      9.206200
  H      -4.175727     -4.646871      7.818311
  H      -2.582919     -3.676833      6.616355
  H      -0.336213     -4.797139      6.228033
  H      -0.695605     -5.896562      7.580723
  H      -0.820584     -4.989515      9.903882
  H      -0.092221     -3.208418     11.478440
  H       0.737898     -1.021207     10.599419
  H       0.790565     -0.632130      8.133890
  H       0.045657     -2.421859      6.582973
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127627974409
  N      -2.565954     -3.842577      2.623246
  C      -2.101328     -4.785264      1.605100
  C      -1.999001     -6.175894      2.224422
  N      -3.177940     -6.444286      3.103867
  C      -4.374212     -6.855994      2.312755
  C      -5.642495     -6.624021      3.125678
  N      -5.553680     -5.308820      3.755046
  Mo     -3.705184     -4.622211      4.057450
  N      -2.734461     -5.439520      5.562830
  C      -2.070976     -6.725685      5.290258
  C      -2.834919     -7.429965      4.177895
  H      -2.048535     -7.395770      6.166147
  H      -1.012007     -6.585491      4.992175
  H      -3.785376     -7.812818      4.572706
  H      -2.264025     -8.277209      3.757745
  H      -6.511053     -6.708914      2.444508
  H      -5.756576     -7.433012      3.874371
  H      -4.389665     -6.221245      1.415997
  H      -4.284053     -7.911966      1.995914
  H      -1.103117     -4.522937      1.207716
  H      -2.784047     -4.800724      0.733904
  H      -1.109984     -6.217991      2.869022
  H      -1.912229     -6.971165      1.463113
  C       0.522909     -1.832614      2.966781
  N      -0.560097     -2.737625      3.299924
  C      -1.898351     -2.563331      2.694585
  C      -1.891640     -1.799893      1.338533
  C      -3.287892     -1.570435      0.833065
  C      -4.137818     -0.664869      1.482688
  C      -5.460619     -0.489220      1.056399
  C      -5.955998     -1.216972     -0.041107
  C      -5.114830     -2.109453     -0.700958
  C      -3.794197     -2.282308     -0.267544
  C      -7.656114     -6.911924      5.868679
  N      -6.752592     -5.767556      5.866322
  C      -6.635991     -4.923105      4.659956
  C      -7.976060     -4.750842      3.922030
  C      -8.992607     -3.841709      4.571647
  C      -9.898303     -3.137095      3.759473
  C     -10.865002     -2.291628      4.311981
  C     -10.938499     -2.133811      5.699959
  C     -10.040114     -2.815809      6.510083
  C      -9.075901     -3.660912      5.952384
  C      -3.456699     -6.493215      8.278374
  N      -3.263722     -5.061413      7.964718
  C      -2.394899     -4.749482      6.816710
  C      -0.895698     -4.878396      7.186481
  C      -0.440183     -3.817131      8.144619
  C      -0.480675     -4.011792      9.537583
  C      -0.083486     -3.002376     10.413873
  C       0.364290     -1.776811      9.916166
  C       0.402367     -1.566182      8.532425
  C       0.004755     -2.579857      7.656797
  H       0.787020     -1.783870      1.891061
  H       1.423415     -2.147258      3.521004
  H       0.283397     -0.811335      3.295529
  H      -0.288361     -3.710745      3.230143
  H      -2.507923     -1.941985      3.385337
  H      -1.303373     -2.362544      0.598386
  H      -1.382912     -0.833928      1.488728
  H      -3.756417     -0.087291      2.340475
  H      -6.106912      0.216190      1.577871
  H      -6.989817     -1.083501     -0.373791
  H      -5.485635     -2.676455     -1.563514
  H      -3.142635     -2.982704     -0.790123
  H      -7.497878     -7.469206      6.801360
  H      -8.700949     -6.570998      5.869782
  H      -7.538319     -7.625506      5.027881
  H      -5.811218     -6.048525      6.128721
  H      -6.340843     -3.913224      5.019574
  H      -7.731517     -4.345563      2.930446
  H      -8.429067     -5.741002      3.739805
  H      -9.838233     -3.251414      2.669033
  H     -11.575490     -1.734147      3.632594
  H     -11.687991     -1.472684      6.141368
  H     -10.084273     -2.689488      7.581790
  H      -8.372519     -4.174432      6.580668
  H      -2.496677     -6.959353      8.535108
  H      -3.912281     -7.091625      7.450974
  H      -4.104769     -6.584931      9.150628
  H      -4.182333     -4.642435      7.775167
  H      -2.573730     -3.674487      6.619684
  H      -0.326456     -4.786283      6.253719
  H      -0.689755     -5.876475      7.594389
  H      -0.833605     -4.965505      9.932140
  H      -0.127414     -3.171955     11.492929
  H       0.686186     -0.990611     10.607730
  H       0.751804     -0.613458      8.135019
  H       0.040228     -2.414821      6.571715
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127752051656
  N      -2.562292     -3.846186      2.625130
  C      -2.097166     -4.794281      1.611475
  C      -1.992025     -6.180901      2.237653
  N      -3.175039     -6.444284      3.113724
  C      -4.367130     -6.857232      2.316808
  C      -5.638776     -6.621936      3.122292
  N      -5.552446     -5.305096      3.749729
  Mo     -3.706761     -4.618992      4.058780
  N      -2.746443     -5.431804      5.573958
  C      -2.085384     -6.724259      5.309787
  C      -2.842570     -7.429077      4.193688
  H      -2.071859     -7.392099      6.189547
  H      -1.023304     -6.588363      5.016913
  H      -3.798535     -7.807591      4.583563
  H      -2.271804     -8.279997      3.779274
  H      -6.504404     -6.707290      2.437382
  H      -5.757348     -7.428663      3.871907
  H      -4.378309     -6.225611      1.417782
  H      -4.275396     -7.913590      2.003536
  H      -1.100628     -4.533937      1.208210
  H      -2.782613     -4.815154      0.741680
  H      -1.104961     -6.220298      2.884930
  H      -1.902576     -6.980174      1.479857
  C       0.511669     -1.793012      2.965968
  N      -0.560446     -2.717070      3.283495
  C      -1.901348     -2.558252      2.689835
  C      -1.908188     -1.795372      1.332539
  C      -3.311553     -1.576530      0.836253
  C      -4.165408     -0.680449      1.489342
  C      -5.477374     -0.504611      1.072673
  C      -5.963451     -1.225869     -0.012437
  C      -5.128940     -2.121397     -0.677290
  C      -3.817608     -2.292267     -0.254388
  C      -7.674820     -6.890509      5.861255
  N      -6.767604     -5.755853      5.852506
  C      -6.643371     -4.919625      4.644096
  C      -7.976345     -4.754416      3.900674
  C      -8.996179     -3.843310      4.540024
  C      -9.883650     -3.134054      3.723001
  C     -10.851075     -2.294957      4.274867
  C     -10.943164     -2.133170      5.655277
  C     -10.061206     -2.836838      6.482377
  C      -9.097952     -3.682882      5.935105
  C      -3.445080     -6.428403      8.296005
  N      -3.244850     -5.018509      7.967109
  C      -2.393652     -4.741506      6.816811
  C      -0.902870     -4.888714      7.182405
  C      -0.428451     -3.834895      8.147064
  C      -0.457580     -4.044092      9.528894
  C      -0.041893     -3.044810     10.413745
  C       0.406835     -1.812500      9.932648
  C       0.446477     -1.593562      8.553305
  C       0.030544     -2.594005      7.672075
  H       0.775499     -1.722896      1.893872
  H       1.395113     -2.109261      3.505406
  H       0.265554     -0.781112      3.324007
  H      -0.265806     -3.693291      3.191610
  H      -2.508466     -1.941546      3.382361
  H      -1.324625     -2.355013      0.588727
  H      -1.401215     -0.824123      1.474965
  H      -3.796725     -0.119552      2.343930
  H      -6.125952      0.196114      1.596757
  H      -6.984797     -1.087364     -0.338133
  H      -5.497725     -2.687865     -1.534121
  H      -3.166829     -2.991207     -0.781429
  H      -7.522306     -7.438091      6.794995
  H      -8.720440     -6.545285      5.853190
  H      -7.553445     -7.607763      5.032453
  H      -5.816282     -6.048239      6.123860
  H      -6.358671     -3.913083      4.997785
  H      -7.727214     -4.358433      2.909436
  H      -8.424158     -5.743054      3.723219
  H      -9.808648     -3.238110      2.622457
  H     -11.549025     -1.754996      3.614237
  H     -11.693659     -1.474214      6.095349
  H     -10.118653     -2.733432      7.569918
  H      -8.406092     -4.231451      6.595619
  H      -2.502607     -6.877039      8.554727
  H      -3.890072     -7.030935      7.484666
  H      -4.092386     -6.511005      9.167611
  H      -4.156355     -4.587241      7.780804
  H      -2.559604     -3.681544      6.610241
  H      -0.339479     -4.799817      6.239415
  H      -0.707802     -5.890935      7.586617
  H      -0.812489     -5.002979      9.909600
  H      -0.058196     -3.229510     11.481101
  H       0.753922     -1.037422     10.618596
  H       0.809013     -0.639138      8.161809
  H       0.055193     -2.415713      6.599323
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125692411788
  N      -2.558418     -3.853001      2.631585
  C      -2.097841     -4.798897      1.612020
  C      -1.993320     -6.188260      2.235970
  N      -3.173210     -6.455197      3.115571
  C      -4.367704     -6.867416      2.321839
  C      -5.638958     -6.628482      3.127166
  N      -5.549181     -5.312735      3.753426
  Mo     -3.702632     -4.630525      4.062315
  N      -2.738239     -5.444890      5.573950
  C      -2.067888     -6.726696      5.305845
  C      -2.829145     -7.436497      4.193526
  H      -2.045935     -7.395998      6.184052
  H      -1.007523     -6.582431      5.011124
  H      -3.780190     -7.820872      4.588243
  H      -2.255659     -8.284678      3.777146
  H      -6.504966     -6.713089      2.442230
  H      -5.758839     -7.434689      3.877895
  H      -4.377393     -6.235204      1.422956
  H      -4.279304     -7.924406      2.009165
  H      -1.101229     -4.536706      1.208248
  H      -2.785495     -4.818300      0.743709
  H      -1.103804     -6.227482      2.880731
  H      -1.906421     -6.986675      1.477066
  C       0.528254     -1.815747      2.939662
  N      -0.541703     -2.747993      3.286537
  C      -1.894334     -2.570393      2.701628
  C      -1.907277     -1.797941      1.345201
  C      -3.311853     -1.565616      0.858654
  C      -4.164522     -0.664051      1.535171
  C      -5.489392     -0.485102      1.134338
  C      -5.988113     -1.191401      0.041255
  C      -5.141124     -2.072495     -0.650669
  C      -3.816911     -2.254416     -0.242550
  C      -7.689950     -6.927096      5.847028
  N      -6.770634     -5.779527      5.863036
  C      -6.637256     -4.930928      4.652290
  C      -7.973551     -4.762609      3.896855
  C      -8.993490     -3.852179      4.536905
  C      -9.876059     -3.128979      3.696874
  C     -10.843769     -2.279971      4.229409
  C     -10.951107     -2.125316      5.622708
  C     -10.071657     -2.816976      6.465725
  C      -9.100659     -3.672372      5.928817
  C      -3.457547     -6.442140      8.305505
  N      -3.258250     -5.053313      7.989312
  C      -2.398918     -4.756547      6.828228
  C      -0.894899     -4.889926      7.192853
  C      -0.426530     -3.822501      8.139740
  C      -0.459367     -4.010517      9.526823
  C      -0.041436     -3.005115     10.393793
  C       0.414257     -1.783634      9.887418
  C       0.441902     -1.576280      8.503426
  C       0.029751     -2.591491      7.639319
  H       0.767325     -1.745358      1.861537
  H       1.453799     -2.125446      3.476845
  H       0.277144     -0.804188      3.276298
  H      -0.254169     -3.721528      3.189964
  H      -2.495734     -1.956173      3.405688
  H      -1.324890     -2.353732      0.588204
  H      -1.400084     -0.838426      1.498852
  H      -3.779203     -0.094963      2.385720
  H      -6.135954      0.215571      1.678881
  H      -7.032891     -1.056568     -0.272136
  H      -5.518591     -2.624477     -1.509899
  H      -3.163096     -2.948799     -0.787562
  H      -7.544143     -7.501471      6.786237
  H      -8.737544     -6.579584      5.841680
  H      -7.573333     -7.635586      4.998218
  H      -5.825197     -6.071779      6.128600
  H      -6.346401     -3.920333      5.014742
  H      -7.719745     -4.357619      2.902461
  H      -8.427583     -5.754894      3.709197
  H      -9.795839     -3.245764      2.623625
  H     -11.493739     -1.772840      3.599786
  H     -11.710746     -1.449114      6.029583
  H     -10.142148     -2.675110      7.543140
  H      -8.397140     -4.210172      6.597751
  H      -2.479944     -6.920032      8.563726
  H      -3.928253     -7.028280      7.493631
  H      -4.114636     -6.514511      9.199186
  H      -4.168756     -4.639648      7.807131
  H      -2.576027     -3.676583      6.628067
  H      -0.325874     -4.804540      6.251504
  H      -0.688483     -5.891386      7.610642
  H      -0.826458     -4.960597      9.935179
  H      -0.084440     -3.170150     11.476710
  H       0.737764     -0.995885     10.576813
  H       0.796538     -0.624935      8.095828
  H       0.066177     -2.434205      6.550918
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.126844870972
  N      -2.548974     -3.858577      2.624411
  C      -2.086270     -4.807211      1.610056
  C      -1.986360     -6.194679      2.237458
  N      -3.170586     -6.456775      3.112336
  C      -4.362550     -6.870903      2.316540
  C      -5.635706     -6.632601      3.120097
  N      -5.549018     -5.315725      3.743727
  Mo     -3.703240     -4.627920      4.052873
  N      -2.742620     -5.439398      5.568235
  C      -2.075902     -6.726597      5.304947
  C      -2.833743     -7.437367      4.192913
  H      -2.057266     -7.392799      6.185670
  H      -1.014905     -6.587090      5.010699
  H      -3.787182     -7.817374      4.586040
  H      -2.261002     -8.288039      3.780298
  H      -6.500604     -6.719047      2.434560
  H      -5.755484     -7.437457      3.871705
  H      -4.372336     -6.241342      1.416283
  H      -4.271866     -7.928435      2.006407
  H      -1.088206     -4.549710      1.209224
  H      -2.770163     -4.825597      0.739696
  H      -1.100400     -6.233684      2.886917
  H      -1.895549     -6.994803      1.480377
  C       0.525756     -1.787256      2.959404
  N      -0.547027     -2.730806      3.280972
  C      -1.889349     -2.571206      2.687206
  C      -1.902970     -1.805646      1.328460
  C      -3.311672     -1.580786      0.844168
  C      -4.161072     -0.682208      1.516200
  C      -5.493390     -0.505497      1.115705
  C      -5.998430     -1.219147      0.024414
  C      -5.166238     -2.115340     -0.661380
  C      -3.835355     -2.291123     -0.253549
  C      -7.683385     -6.899254      5.852380
  N      -6.770824     -5.765842      5.847695
  C      -6.638581     -4.924837      4.638009
  C      -7.976938     -4.746625      3.890397
  C      -8.992576     -3.823889      4.527685
  C      -9.873093     -3.108026      3.721331
  C     -10.837000     -2.254519      4.263794
  C     -10.932029     -2.112291      5.651291
  C     -10.055867     -2.823297      6.476785
  C      -9.095292     -3.662364      5.913598
  C      -3.416798     -6.456960      8.306044
  N      -3.257753     -5.056610      7.981395
  C      -2.399892     -4.747171      6.814917
  C      -0.893957     -4.881086      7.174713
  C      -0.434710     -3.823252      8.139402
  C      -0.483963     -4.022610      9.529544
  C      -0.080462     -3.019142     10.412775
  C       0.383284     -1.794976      9.915918
  C       0.429246     -1.579439      8.534406
  C       0.019836     -2.585269      7.658807
  H       0.791224     -1.714297      1.883643
  H       1.435162     -2.090990      3.502163
  H       0.262008     -0.767376      3.312651
  H      -0.251261     -3.702312      3.187766
  H      -2.493326     -1.952811      3.380670
  H      -1.320104     -2.362844      0.577245
  H      -1.398417     -0.839117      1.473551
  H      -3.776985     -0.122048      2.368518
  H      -6.136861      0.196191      1.656752
  H      -7.036676     -1.077809     -0.287861
  H      -5.544350     -2.670671     -1.517502
  H      -3.187196     -2.989505     -0.795235
  H      -7.534576     -7.449464      6.788076
  H      -8.728186     -6.551621      5.846532
  H      -7.562931     -7.616712      5.020347
  H      -5.827988     -6.056557      6.119329
  H      -6.341428     -3.916229      4.994778
  H      -7.722520     -4.352803      2.896399
  H      -8.436802     -5.733354      3.716874
  H      -9.795652     -3.222389      2.650292
  H     -11.524012     -1.682993      3.586004
  H     -11.679931     -1.454890      6.091702
  H     -10.116040     -2.738840      7.585997
  H      -8.408138     -4.196982      6.549077
  H      -2.417652     -6.934760      8.522757
  H      -3.880361     -7.043748      7.491986
  H      -4.053184     -6.537400      9.231243
  H      -4.177488     -4.653252      7.821635
  H      -2.585535     -3.671356      6.611775
  H      -0.325608     -4.785630      6.233410
  H      -0.686279     -5.887235      7.580671
  H      -0.848345     -4.976369      9.922000
  H      -0.128795     -3.193242     11.496219
  H       0.716182     -1.015817     10.605249
  H       0.790820     -0.626489      8.138109
  H       0.049934     -2.413479      6.581040
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125952829318
  N      -2.555521     -3.843320      2.630798
  C      -2.097107     -4.782585      1.607942
  C      -1.992945     -6.173532      2.223971
  N      -3.172659     -6.442314      3.101618
  C      -4.367312     -6.851419      2.305738
  C      -5.637750     -6.619935      3.114984
  N      -5.548440     -5.305880      3.749055
  Mo     -3.699778     -4.622835      4.060631
  N      -2.736409     -5.446350      5.568741
  C      -2.073643     -6.731847      5.292492
  C      -2.834752     -7.431324      4.174562
  H      -2.053527     -7.405298      6.164996
  H      -1.014861     -6.590064      4.997437
  H      -3.787079     -7.813960      4.564498
  H      -2.263953     -8.277772      3.753682
  H      -6.504313     -6.701532      2.430753
  H      -5.755828     -7.430964      3.860967
  H      -4.379103     -6.214831      1.410378
  H      -4.276884     -7.906771      1.986752
  H      -1.102066     -4.518938      1.204911
  H      -2.784858     -4.796783      0.741028
  H      -1.104414     -6.217178      2.868736
  H      -1.906671     -6.966960      1.461130
  C       0.517055     -1.806544      2.957430
  N      -0.545265     -2.731425      3.276768
  C      -1.890811     -2.562915      2.695102
  C      -1.908714     -1.801790      1.341899
  C      -3.308821     -1.584842      0.855839
  C      -4.152300     -0.684717      1.502614
  C      -5.472387     -0.524488      1.090372
  C      -5.977951     -1.268705      0.010352
  C      -5.147546     -2.160643     -0.646139
  C      -3.827113     -2.314566     -0.226951
  C      -7.646669     -6.912440      5.846391
  N      -6.748095     -5.769887      5.850723
  C      -6.632918     -4.922206      4.651396
  C      -7.968204     -4.744400      3.913615
  C      -8.977282     -3.824920      4.559499
  C      -9.861519     -3.097697      3.742743
  C     -10.819068     -2.250881      4.301209
  C     -10.909347     -2.091175      5.675322
  C     -10.033560     -2.797462      6.491977
  C      -9.074192     -3.664355      5.951073
  C      -3.468369     -6.508037      8.278112
  N      -3.259362     -5.062772      7.963592
  C      -2.393056     -4.755084      6.822712
  C      -0.900239     -4.880308      7.191053
  C      -0.443481     -3.816363      8.147113
  C      -0.476602     -4.007461      9.535580
  C      -0.084179     -2.992652     10.414676
  C       0.353730     -1.765816      9.921142
  C       0.394627     -1.562935      8.536313
  C      -0.002156     -2.580409      7.661488
  H       0.768647     -1.728577      1.880281
  H       1.419943     -2.119820      3.494414
  H       0.265492     -0.796925      3.317159
  H      -0.258389     -3.697196      3.171271
  H      -2.490971     -1.945266      3.396651
  H      -1.332799     -2.366385      0.599631
  H      -1.400816     -0.829711      1.478750
  H      -3.768469     -0.100160      2.347134
  H      -6.113186      0.178420      1.608416
  H      -7.010767     -1.147789     -0.311616
  H      -5.529089     -2.744369     -1.496747
  H      -3.183154     -3.014612     -0.746978
  H      -7.487640     -7.472243      6.772234
  H      -8.688781     -6.570422      5.850921
  H      -7.528341     -7.621955      5.003050
  H      -5.810023     -6.056939      6.107126
  H      -6.341463     -3.915309      5.015983
  H      -7.722093     -4.344550      2.923509
  H      -8.425456     -5.732492      3.733586
  H      -9.791693     -3.199907      2.644456
  H     -11.512387     -1.689469      3.632202
  H     -11.652110     -1.424405      6.115187
  H     -10.090823     -2.683304      7.564726
  H      -8.383423     -4.211028      6.602893
  H      -2.533523     -6.959660      8.550741
  H      -3.922900     -7.115981      7.451868
  H      -4.112150     -6.603888      9.123294
  H      -4.174993     -4.635603      7.756931
  H      -2.568385     -3.686673      6.626346
  H      -0.337771     -4.789241      6.259868
  H      -0.693509     -5.872609      7.597717
  H      -0.819917     -4.960546      9.923920
  H      -0.118406     -3.160669     11.488119
  H       0.674057     -0.975574     10.611953
  H       0.738860     -0.611336      8.141601
  H       0.028368     -2.418313      6.582409
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.127987106835
  N      -2.540007     -3.866658      2.635115
  C      -2.078326     -4.815227      1.620682
  C      -1.979762     -6.202852      2.247382
  N      -3.164463     -6.463058      3.122655
  C      -4.354724     -6.877425      2.324212
  C      -5.629266     -6.635240      3.123072
  N      -5.542288     -5.317111      3.745729
  Mo     -3.696447     -4.633938      4.061666
  N      -2.745602     -5.442940      5.582820
  C      -2.078471     -6.732683      5.321881
  C      -2.832578     -7.443184      4.207101
  H      -2.062344     -7.398749      6.203181
  H      -1.016754     -6.593396      5.028912
  H      -3.788494     -7.821564      4.596763
  H      -2.259406     -8.294917      3.797460
  H      -6.492229     -6.721356      2.434849
  H      -5.753372     -7.438907      3.875355
  H      -4.361188     -6.249666      1.422288
  H      -4.264157     -7.935437      2.016076
  H      -1.079843     -4.558354      1.219440
  H      -2.762459     -4.832243      0.749676
  H      -1.093325     -6.244732      2.895656
  H      -1.891843     -7.002782      1.489879
  C       0.523580     -1.794240      2.942615
  N      -0.531254     -2.736033      3.270932
  C      -1.884400     -2.576746      2.694102
  C      -1.918867     -1.810326      1.332645
  C      -3.339261     -1.580458      0.872072
  C      -4.176838     -0.678067      1.556253
  C      -5.504881     -0.489124      1.176300
  C      -6.020585     -1.196182      0.096727
  C      -5.197025     -2.090504     -0.598999
  C      -3.870665     -2.277867     -0.212578
  C      -7.704671     -6.910769      5.834314
  N      -6.776119     -5.774030      5.844382
  C      -6.636153     -4.927783      4.634270
  C      -7.969318     -4.755300      3.875448
  C      -8.989167     -3.840450      4.509480
  C      -9.862799     -3.102962      3.672470
  C     -10.828896     -2.259706      4.218609
  C     -10.937831     -2.123035      5.613165
  C     -10.073226     -2.830649      6.439611
  C      -9.107677     -3.682732      5.899365
  C      -3.417785     -6.440026      8.308578
  N      -3.245762     -5.037237      7.978109
  C      -2.397419     -4.748028      6.822157
  C      -0.894520     -4.878476      7.180209
  C      -0.426457     -3.816628      8.136576
  C      -0.478804     -4.011038      9.524538
  C      -0.058412     -3.009844     10.398963
  C       0.414699     -1.788045      9.900842
  C       0.464752     -1.578338      8.519255
  C       0.047973     -2.583992      7.647421
  H       0.765292     -1.714426      1.868152
  H       1.429091     -2.101785      3.469571
  H       0.267035     -0.792434      3.302152
  H      -0.226560     -3.706370      3.158666
  H      -2.484783     -1.962808      3.397865
  H      -1.350163     -2.368012      0.567008
  H      -1.406596     -0.844879      1.468911
  H      -3.777120     -0.114980      2.405135
  H      -6.139207      0.216440      1.725367
  H      -7.057151     -1.048112     -0.200139
  H      -5.587669     -2.644684     -1.449902
  H      -3.229600     -2.976597     -0.763160
  H      -7.567668     -7.479669      6.776677
  H      -8.752745     -6.555844      5.816065
  H      -7.588475     -7.623039      4.993592
  H      -5.828103     -6.069544      6.121297
  H      -6.343842     -3.919549      4.993606
  H      -7.709135     -4.357415      2.881531
  H      -8.425355     -5.744123      3.694949
  H      -9.777787     -3.186127      2.561132
  H     -11.502013     -1.712212      3.560168
  H     -11.690685     -1.455007      6.039482
  H     -10.149032     -2.707827      7.499882
  H      -8.426774     -4.224293      6.550087
  H      -2.448316     -6.891551      8.535325
  H      -3.876317     -7.035348      7.506803
  H      -4.051681     -6.525809      9.211714
  H      -4.169047     -4.612330      7.810420
  H      -2.578209     -3.685917      6.613739
  H      -0.331673     -4.784806      6.234043
  H      -0.685494     -5.881474      7.590301
  H      -0.852703     -4.961553      9.919922
  H      -0.094089     -3.184262     11.471854
  H       0.759029     -1.009897     10.585268
  H       0.841272     -0.630299      8.116164
  H       0.089676     -2.417219      6.564490
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125488395784
  N      -2.546527     -3.856429      2.634771
  C      -2.086612     -4.801329      1.614174
  C      -1.986381     -6.191325      2.236856
  N      -3.170215     -6.455740      3.111560
  C      -4.362069     -6.866137      2.313012
  C      -5.635980     -6.628167      3.114158
  N      -5.548205     -5.312909      3.741315
  Mo     -3.701951     -4.630744      4.058343
  N      -2.744904     -5.450414      5.574104
  C      -2.075625     -6.732273      5.305772
  C      -2.833214     -7.439187      4.189135
  H      -2.057123     -7.403057      6.182439
  H      -1.014559     -6.588151      5.014689
  H      -3.786902     -7.822398      4.579321
  H      -2.259441     -8.287581      3.773616
  H      -6.499627     -6.711404      2.426128
  H      -5.758786     -7.434925      3.863471
  H      -4.369084     -6.233132      1.415025
  H      -4.272498     -7.922714      1.999700
  H      -1.088339     -4.541190      1.211557
  H      -2.773184     -4.817965      0.744231
  H      -1.099447     -6.233336      2.884977
  H      -1.898232     -6.988727      1.477144
  C       0.517723     -1.766221      2.940593
  N      -0.535652     -2.732191      3.270725
  C      -1.888840     -2.570217      2.697166
  C      -1.917918     -1.802408      1.343247
  C      -3.322803     -1.581723      0.871188
  C      -4.167293     -0.680590      1.548642
  C      -5.496440     -0.514492      1.159515
  C      -6.009511     -1.239073      0.075945
  C      -5.173423     -2.124724     -0.615849
  C      -3.843789     -2.291280     -0.219199
  C      -7.677625     -6.899472      5.839897
  N      -6.774290     -5.766739      5.839848
  C      -6.639457     -4.928833      4.634648
  C      -7.968616     -4.756553      3.885202
  C      -8.980988     -3.832728      4.519853
  C      -9.839511     -3.115859      3.703768
  C     -10.804079     -2.239570      4.214954
  C     -10.923652     -2.089708      5.602656
  C     -10.061395     -2.814817      6.461127
  C      -9.100364     -3.660703      5.906881
  C      -3.459728     -6.460523      8.311510
  N      -3.260105     -5.067195      7.996673
  C      -2.404881     -4.762805      6.832031
  C      -0.901623     -4.893630      7.188872
  C      -0.431984     -3.826528      8.139296
  C      -0.466030     -4.012997      9.526731
  C      -0.049949     -3.003659     10.396102
  C       0.404791     -1.782098      9.893353
  C       0.437715     -1.578182      8.509534
  C       0.026111     -2.595603      7.641677
  H       0.758759     -1.668049      1.859212
  H       1.450310     -2.066696      3.469072
  H       0.243095     -0.759132      3.305161
  H      -0.230696     -3.694573      3.149628
  H      -2.486514     -1.957730      3.402686
  H      -1.343035     -2.359699      0.588211
  H      -1.414958     -0.837592      1.486804
  H      -3.778474     -0.108682      2.389694
  H      -6.137495      0.184895      1.703257
  H      -7.056086     -1.113497     -0.228364
  H      -5.561038     -2.690558     -1.466353
  H      -3.198040     -2.988330     -0.763912
  H      -7.525549     -7.447680      6.768134
  H      -8.720599     -6.555434      5.841926
  H      -7.552576     -7.613159      5.007429
  H      -5.832046     -6.065203      6.108514
  H      -6.352284     -3.923706      4.994171
  H      -7.713946     -4.365834      2.892561
  H      -8.423335     -5.742504      3.708478
  H      -9.746749     -3.248767      2.660521
  H     -11.450440     -1.695665      3.557839
  H     -11.676697     -1.413047      6.015101
  H     -10.137415     -2.720239      7.582960
  H      -8.412815     -4.211865      6.575135
  H      -2.475876     -6.944348      8.557181
  H      -3.943502     -7.045536      7.497023
  H      -4.106546     -6.535348      9.214465
  H      -4.164531     -4.660833      7.821309
  H      -2.586984     -3.682170      6.634991
  H      -0.339800     -4.804442      6.241979
  H      -0.691006     -5.896803      7.601394
  H      -0.830749     -4.963931      9.930691
  H      -0.090605     -3.168051     11.478173
  H       0.732988     -0.994113     10.580427
  H       0.794062     -0.627323      8.104987
  H       0.061952     -2.438798      6.555253
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.129556224974
  N      -2.539095     -3.859116      2.637010
  C      -2.081810     -4.802669      1.615616
  C      -1.981482     -6.192485      2.236663
  N      -3.164934     -6.457127      3.111571
  C      -4.356635     -6.868942      2.313299
  C      -5.630839     -6.630699      3.114590
  N      -5.542831     -5.314937      3.742123
  Mo     -3.696369     -4.632671      4.059949
  N      -2.740086     -5.450619      5.574257
  C      -2.071578     -6.734204      5.305457
  C      -2.828957     -7.440568      4.189830
  H      -2.051728     -7.404558      6.181947
  H      -1.011378     -6.590609      5.012483
  H      -3.782564     -7.821698      4.579809
  H      -2.256148     -8.289694      3.775392
  H      -6.494220     -6.714240      2.426645
  H      -5.753906     -7.437387      3.864045
  H      -4.363431     -6.237705      1.414012
  H      -4.266642     -7.926164      2.001203
  H      -1.085342     -4.542934      1.211808
  H      -2.769234     -4.818180      0.747480
  H      -1.094590     -6.235011      2.884394
  H      -1.893792     -6.989038      1.476265
  C       0.524696     -1.781558      2.949898
  N      -0.529588     -2.736290      3.270541
  C      -1.881184     -2.573419      2.697551
  C      -1.914707     -1.807899      1.342796
  C      -3.327463     -1.589462      0.877172
  C      -4.169361     -0.692473      1.553503
  C      -5.503849     -0.526158      1.168629
  C      -6.021228     -1.248514      0.090266
  C      -5.196123     -2.141540     -0.599607
  C      -3.863140     -2.307629     -0.207880
  C      -7.684823     -6.921086      5.826692
  N      -6.769242     -5.780600      5.841306
  C      -6.633225     -4.926942      4.636561
  C      -7.968890     -4.741640      3.881200
  C      -8.978147     -3.815997      4.519415
  C      -9.845990     -3.075304      3.697442
  C     -10.801977     -2.226738      4.249393
  C     -10.907957     -2.079007      5.627452
  C     -10.046201     -2.796773      6.452032
  C      -9.088377     -3.663080      5.911316
  C      -3.437649     -6.480653      8.303691
  N      -3.255428     -5.064041      7.983067
  C      -2.396964     -4.756849      6.823594
  C      -0.895585     -4.882655      7.184895
  C      -0.434177     -3.817126      8.133678
  C      -0.475055     -4.001211      9.521225
  C      -0.078203     -2.987727     10.395290
  C       0.371797     -1.767271      9.892010
  C       0.419072     -1.569673      8.505374
  C       0.015254     -2.586608      7.640592
  H       0.771744     -1.688348      1.872613
  H       1.440769     -2.084326      3.477632
  H       0.256235     -0.774478      3.320203
  H      -0.225199     -3.701643      3.146250
  H      -2.477268     -1.958738      3.402847
  H      -1.343501     -2.367299      0.587500
  H      -1.409490     -0.839308      1.478500
  H      -3.775117     -0.122737      2.395595
  H      -6.141541      0.174260      1.711721
  H      -7.062030     -1.115983     -0.209890
  H      -5.585895     -2.705267     -1.446877
  H      -3.222042     -3.006004     -0.752599
  H      -7.538605     -7.488482      6.759593
  H      -8.728092     -6.572116      5.821200
  H      -7.567571     -7.629795      4.980350
  H      -5.829033     -6.074167      6.107378
  H      -6.334579     -3.918382      5.003742
  H      -7.711003     -4.340732      2.888250
  H      -8.435499     -5.729570      3.699017
  H      -9.763055     -3.170712      2.608073
  H     -11.469815     -1.663849      3.587874
  H     -11.652371     -1.410685      6.060283
  H     -10.115169     -2.699910      7.548938
  H      -8.406614     -4.217230      6.562874
  H      -2.466382     -6.947325      8.549928
  H      -3.899626     -7.077678      7.486938
  H      -4.077424     -6.566150      9.195312
  H      -4.170799     -4.650696      7.800130
  H      -2.580622     -3.682159      6.622271
  H      -0.333386     -4.795585      6.250052
  H      -0.686691     -5.875582      7.597809
  H      -0.831319     -4.950267      9.920499
  H      -0.124799     -3.149963     11.479303
  H       0.692516     -0.976803     10.581556
  H       0.769415     -0.621119      8.103607
  H       0.043430     -2.428795      6.564404
89
Coordinates from ORCA-job /scratch/magstr/orcajob__5661735-nut3/orca E -5757.125997458731
  N      -2.540433     -3.856984      2.639548
  C      -2.082924     -4.801422      1.620878
  C      -1.981049     -6.189522      2.244166
  N      -3.165226     -6.451384      3.117659
  C      -4.354372     -6.862676      2.315411
  C      -5.629637     -6.624214      3.113155
  N      -5.543017     -5.308178      3.741431
  Mo     -3.696876     -4.625266      4.064046
  N      -2.748365     -5.442753      5.586398
  C      -2.082107     -6.728901      5.318404
  C      -2.834574     -7.435210      4.198092
  H      -2.066087     -7.399513      6.195249
  H      -1.020884     -6.586229      5.028296
  H      -3.790434     -7.817558      4.583799
  H      -2.259657     -8.283476      3.784621
  H      -6.491790     -6.707249      2.423360
  H      -5.754644     -7.431187      3.861822
  H      -4.359187     -6.229938      1.417494
  H      -4.262536     -7.918905      2.002190
  H      -1.087339     -4.541157      1.216436
  H      -2.770699     -4.817932      0.754196
  H      -1.095048     -6.231495      2.892287
  H      -1.892828     -6.987829      1.485619
  C       0.510991     -1.751846      2.928355
  N      -0.523919     -2.717441      3.242661
  C      -1.885102     -2.565964      2.689636
  C      -1.943659     -1.800953      1.328657
  C      -3.361138     -1.598580      0.872294
  C      -4.195278     -0.696319      1.536893
  C      -5.517312     -0.536835      1.155989
  C      -6.038786     -1.285277      0.092319
  C      -5.212649     -2.171174     -0.582431
  C      -3.887240     -2.321992     -0.194048
  C      -7.671220     -6.889559      5.818945
  N      -6.766853     -5.760936      5.827608
  C      -6.635668     -4.926215      4.631075
  C      -7.955142     -4.757907      3.889663
  C      -8.970658     -3.834547      4.520107
  C      -9.812601     -3.069808      3.681863
  C     -10.774688     -2.203667      4.210897
  C     -10.909853     -2.096577      5.613770
  C     -10.073450     -2.837175      6.450639
  C      -9.113709     -3.690717      5.906561
  C      -3.446738     -6.466376      8.301797
  N      -3.246807     -5.059529      7.994037
  C      -2.403458     -4.758347      6.838659
  C      -0.900997     -4.887520      7.186119
  C      -0.434948     -3.824203      8.157445
  C      -0.486848     -4.022377      9.548727
  C      -0.055971     -3.022042     10.425401
  C       0.425602     -1.797050      9.932109
  C       0.466031     -1.580262      8.555519
  C       0.046251     -2.587842      7.674410
  H       0.739195     -1.641828      1.852886
  H       1.434019     -2.053447      3.443891
  H       0.237019     -0.760260      3.309685
  H      -0.212204     -3.672579      3.105176
  H      -2.476220     -1.956181      3.404614
  H      -1.375833     -2.357401      0.570105
  H      -1.442594     -0.822770      1.453944
  H      -3.792755     -0.099289      2.369758
  H      -6.149084      0.169053      1.688261
  H      -7.078882     -1.169817     -0.205898
  H      -5.609999     -2.760977     -1.421123
  H      -3.246819     -3.017473     -0.726689
  H      -7.525786     -7.446892      6.744369
  H      -8.714565     -6.540785      5.815804
  H      -7.546078     -7.597449      4.983596
  H      -5.826040     -6.064645      6.096453
  H      -6.358765     -3.928101      4.992581
  H      -7.699116     -4.379239      2.901291
  H      -8.402230     -5.736774      3.720126
  H      -9.706439     -3.148472      2.584738
  H     -11.422149     -1.622812      3.537957
  H     -11.657659     -1.418330      6.032780
  H     -10.166399     -2.715920      7.497842
  H      -8.452636     -4.243390      6.555817
  H      -2.489987     -6.927451      8.536501
  H      -3.923080     -7.048191      7.493123
  H      -4.082715     -6.555260      9.181338
  H      -4.172745     -4.621935      7.823510
  H      -2.585307     -3.693634      6.642637
  H      -0.343558     -4.778408      6.224744
  H      -0.680054     -5.904915      7.584180
  H      -0.862483     -4.975965      9.937462
  H      -0.084456     -3.200166     11.488627
  H       0.780408     -1.021769     10.612507
  H       0.853118     -0.629579      8.154472
  H       0.106676     -2.423731      6.580517
