112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5878.970022223498
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  N      -5.341607     -2.012922      6.140962
  H      -6.014307     -1.425527      5.667551
  H      -5.793387     -2.492674      6.907389
  H      -4.587869     -1.441951      6.498101
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.003482381991
  N      -3.641174     -3.729106      1.915226
  C      -3.510293     -4.857493      1.017325
  C      -2.848041     -6.047596      1.725221
  N      -3.579986     -6.300966      2.974010
  C      -4.842412     -7.016884      2.716703
  C      -5.853949     -6.604822      3.783764
  N      -5.906650     -5.154362      3.827560
  Mo     -4.082792     -4.345676      3.855521
  N      -2.995536     -5.157711      5.398205
  C      -2.008053     -6.047057      4.826719
  C      -2.748643     -7.040256      3.934637
  H      -1.444401     -6.622179      5.571585
  H      -1.253246     -5.500814      4.227216
  H      -3.405041     -7.629586      4.583787
  H      -2.059037     -7.725785      3.417361
  H      -6.816784     -7.077347      3.559796
  H      -5.515029     -7.006453      4.759169
  H      -5.230988     -6.699490      1.745311
  H      -4.682819     -8.106328      2.694430
  H      -2.934419     -4.638800      0.111347
  H      -4.515219     -5.160719      0.681272
  H      -1.816390     -5.776716      1.980388
  H      -2.825252     -6.943901      1.081127
  C       1.219580     -1.715641      2.794604
  N      -0.065452     -1.049221      2.959315
  C      -1.000204     -1.774214      3.809955
  C      -1.709480     -2.939099      3.113386
  C      -2.614208     -2.678982      1.869520
  C      -1.713963     -2.598484      0.614790
  C      -2.430175     -2.176292     -0.673039
  C      -3.179122     -0.859685     -0.476079
  C      -4.126005     -1.000145      0.712536
  C      -3.332716     -1.313704      1.980630
  C     -10.435722     -5.835936      6.180026
  N      -9.165476     -6.401473      5.750559
  C      -8.003020     -5.611758      6.146486
  C      -7.763103     -4.346898      5.307952
  C      -7.232936     -4.516906      3.842492
  C      -8.316102     -5.255468      3.017627
  C      -8.034870     -5.340557      1.513739
  C      -7.480124     -4.015588      0.965749
  C      -7.842454     -2.871755      1.908220
  C      -7.107258     -3.076337      3.233315
  C      -3.592053     -0.773408      8.652111
  N      -3.012941     -1.642534      7.633523
  C      -2.209142     -2.740679      8.187500
  C      -1.896451     -3.765353      7.095976
  C      -2.921904     -4.937195      6.855106
  C      -2.420130     -6.196720      7.612854
  C      -2.553556     -6.103196      9.135939
  C      -3.988739     -5.790668      9.592424
  C      -4.910909     -5.643673      8.387264
  C      -4.361192     -4.630343      7.381247
  H       1.722083     -1.935182      3.754715
  H       1.874772     -1.081505      2.191225
  H       1.073755     -2.660939      2.262813
  H       0.088721     -0.124646      3.357536
  H      -0.478815     -2.183453      4.700928
  H      -1.750553     -1.059207      4.167686
  H      -0.962434     -3.691906      2.833008
  H      -2.406842     -3.380561      3.855019
  H      -1.187278     -3.549882      0.457352
  H      -0.955560     -1.844067      0.850255
  H      -1.686846     -2.076571     -1.474500
  H      -3.153622     -2.939372     -0.985378
  H      -3.737274     -0.605513     -1.385423
  H      -2.462710     -0.050721     -0.280232
  H      -4.701003     -0.076902      0.855621
  H      -4.832106     -1.820023      0.527191
  H      -4.022384     -1.348663      2.832223
  H      -2.591433     -0.523464      2.141019
  H     -10.480989     -5.640290      7.268109
  H     -10.609926     -4.890142      5.657654
  H     -11.241436     -6.525398      5.913250
  H      -9.072912     -7.336967      6.142870
  H      -8.096410     -5.291415      7.205223
  H      -7.119711     -6.253197      6.073581
  H      -7.019755     -3.749600      5.862756
  H      -8.692282     -3.766596      5.266252
  H      -8.504797     -6.247723      3.430723
  H      -9.244391     -4.694555      3.166298
  H      -8.976860     -5.588107      1.008477
  H      -7.335211     -6.157299      1.303895
  H      -7.859414     -3.828225     -0.045503
  H      -6.385595     -4.057799      0.915357
  H      -8.929690     -2.825445      2.052031
  H      -7.528678     -1.914024      1.475548
  H      -6.040378     -2.933307      3.036291
  H      -7.444351     -2.322557      3.955389
  H      -4.310405     -1.368131      9.231546
  H      -4.132184      0.044274      8.164142
  H      -2.849491     -0.341572      9.342878
  H      -2.405078     -1.092943      7.018806
  H      -2.775264     -3.201603      9.003953
  H      -1.268876     -2.355186      8.622411
  H      -1.806770     -3.213733      6.153054
  H      -0.915760     -4.215498      7.292313
  H      -1.359059     -6.366308      7.395408
  H      -2.974963     -7.068062      7.244735
  H      -2.222057     -7.057053      9.561800
  H      -1.862371     -5.336025      9.502683
  H      -4.365826     -6.582357     10.249857
  H      -4.006677     -4.858822     10.171647
  H      -5.899295     -5.309067      8.724384
  H      -5.048365     -6.617185      7.902829
  H      -4.402766     -3.643065      7.844304
  H      -5.001310     -4.634971      6.500663
  N      -4.829260     -2.874306      5.104572
  N      -5.333384     -1.892015      5.942101
  H      -5.994667     -1.301387      5.424925
  H      -5.820223     -2.320618      6.739258
  H      -4.553628     -1.316276      6.297911
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.027196802450
  N      -3.643048     -3.731753      1.937211
  C      -3.520816     -4.854830      1.010209
  C      -2.852049     -6.049690      1.692918
  N      -3.584659     -6.317629      2.955452
  C      -4.859648     -7.033945      2.695290
  C      -5.857896     -6.626052      3.769045
  N      -5.900643     -5.163178      3.819816
  Mo     -4.080408     -4.352937      3.863952
  N      -2.998432     -5.177881      5.389446
  C      -2.002722     -6.079947      4.808498
  C      -2.743401     -7.071728      3.918666
  H      -1.437761     -6.655280      5.551430
  H      -1.247540     -5.532965      4.209567
  H      -3.401907     -7.665728      4.566301
  H      -2.058517     -7.757706      3.392042
  H      -6.827252     -7.088886      3.544246
  H      -5.524338     -7.036751      4.743502
  H      -5.250726     -6.706449      1.724460
  H      -4.700796     -8.124663      2.661569
  H      -2.952161     -4.616915      0.101968
  H      -4.530100     -5.151509      0.672884
  H      -1.816232     -5.783130      1.947865
  H      -2.832404     -6.942503      1.041034
  C       1.250436     -1.728641      2.775586
  N      -0.031391     -1.050064      2.961601
  C      -0.961140     -1.775827      3.822640
  C      -1.680914     -2.934480      3.126377
  C      -2.602605     -2.669919      1.894780
  C      -1.727415     -2.597970      0.623832
  C      -2.465454     -2.162360     -0.651300
  C      -3.199632     -0.834444     -0.433929
  C      -4.126448     -0.967254      0.776032
  C      -3.313718     -1.299620      2.031177
  C     -10.430628     -5.867261      6.185597
  N      -9.157430     -6.436574      5.751555
  C      -7.992991     -5.639437      6.146616
  C      -7.767201     -4.371919      5.304663
  C      -7.244319     -4.522667      3.835534
  C      -8.308453     -5.279892      3.001036
  C      -8.026842     -5.351849      1.493503
  C      -7.503508     -4.008236      0.947078
  C      -7.894965     -2.875860      1.899826
  C      -7.152441     -3.067927      3.226842
  C      -3.584299     -0.735568      8.653867
  N      -3.006958     -1.601393      7.623427
  C      -2.220946     -2.723065      8.177164
  C      -1.905409     -3.763373      7.096420
  C      -2.934692     -4.938587      6.864348
  C      -2.437291     -6.190274      7.640751
  C      -2.574447     -6.072741      9.164911
  C      -4.013993     -5.750229      9.619019
  C      -4.935764     -5.618241      8.409258
  C      -4.382461     -4.620070      7.385873
  H       1.766286     -1.961880      3.730362
  H       1.909336     -1.096610      2.165565
  H       1.094349     -2.674173      2.235837
  H       0.131451     -0.126302      3.364142
  H      -0.435197     -2.196111      4.709074
  H      -1.708228     -1.058544      4.194150
  H      -0.941623     -3.696993      2.835894
  H      -2.368616     -3.374101      3.881210
  H      -1.209546     -3.558148      0.457985
  H      -0.953190     -1.849872      0.850634
  H      -1.734927     -2.069625     -1.470104
  H      -3.205640     -2.920341     -0.954840
  H      -3.773434     -0.567636     -1.334942
  H      -2.467231     -0.030157     -0.249224
  H      -4.693501     -0.037029      0.936661
  H      -4.848619     -1.779987      0.595233
  H      -3.987901     -1.335933      2.903155
  H      -2.558857     -0.514572      2.188597
  H     -10.474492     -5.668160      7.277733
  H     -10.612585     -4.916768      5.662844
  H     -11.244237     -6.556399      5.922461
  H      -9.065621     -7.374868      6.143757
  H      -8.081113     -5.315359      7.208503
  H      -7.102375     -6.279957      6.074549
  H      -7.024191     -3.765614      5.856500
  H      -8.705912     -3.796649      5.267628
  H      -8.481532     -6.279679      3.413711
  H      -9.250745     -4.735761      3.155131
  H      -8.966840     -5.619266      0.987055
  H      -7.309140     -6.157788      1.276952
  H      -7.888620     -3.824903     -0.066628
  H      -6.403810     -4.025602      0.890889
  H      -8.988008     -2.858181      2.043887
  H      -7.607517     -1.902443      1.472860
  H      -6.095194     -2.883091      3.023384
  H      -7.505460     -2.326613      3.961244
  H      -4.327315     -1.332261      9.210171
  H      -4.107551      0.107635      8.178391
  H      -2.846080     -0.326668      9.369615
  H      -2.377179     -1.058600      7.021742
  H      -2.800242     -3.178569      8.993760
  H      -1.280974     -2.344319      8.623634
  H      -1.801766     -3.218522      6.148667
  H      -0.925745     -4.221873      7.303860
  H      -1.372634     -6.365005      7.429893
  H      -2.993315     -7.070600      7.280707
  H      -2.241045     -7.022766      9.606408
  H      -1.878133     -5.298846      9.522934
  H      -4.393425     -6.532777     10.292599
  H      -4.031109     -4.806239     10.187626
  H      -5.929212     -5.276668      8.739545
  H      -5.074758     -6.603225      7.937779
  H      -4.421826     -3.619365      7.834933
  H      -5.028026     -4.630601      6.506444
  N      -4.748479     -2.913552      5.026130
  N      -5.228899     -1.911823      5.853854
  H      -5.890506     -1.301177      5.331751
  H      -5.731395     -2.309154      6.676125
  H      -4.427107     -1.341207      6.218967
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.041912377796
  N      -3.644215     -3.737971      1.969812
  C      -3.519449     -4.854098      1.022943
  C      -2.846459     -6.052256      1.686589
  N      -3.583518     -6.336308      2.950624
  C      -4.860197     -7.056019      2.681422
  C      -5.856215     -6.652736      3.754238
  N      -5.896865     -5.182848      3.809265
  Mo     -4.088656     -4.361604      3.878718
  N      -3.015975     -5.197240      5.387484
  C      -2.010114     -6.101942      4.810250
  C      -2.740531     -7.096663      3.918805
  H      -1.446839     -6.670593      5.561336
  H      -1.254533     -5.550608      4.217284
  H      -3.403992     -7.695806      4.557516
  H      -2.054381     -7.779337      3.389301
  H      -6.827277     -7.109126      3.526115
  H      -5.531500     -7.066289      4.729602
  H      -5.245578     -6.723491      1.709208
  H      -4.696161     -8.146033      2.640546
  H      -2.954276     -4.595792      0.118125
  H      -4.528070     -5.146003      0.679549
  H      -1.811564     -5.787125      1.949056
  H      -2.822807     -6.941643      1.029951
  C       1.253696     -1.723230      2.753600
  N      -0.022917     -1.037180      2.952129
  C      -0.941041     -1.757369      3.834796
  C      -1.663955     -2.921521      3.151743
  C      -2.601035     -2.662367      1.930091
  C      -1.749010     -2.597818      0.645948
  C      -2.506759     -2.159349     -0.617639
  C      -3.233842     -0.827728     -0.388349
  C      -4.142061     -0.953510      0.837503
  C      -3.313281     -1.294169      2.080080
  C     -10.415211     -5.855898      6.189670
  N      -9.149271     -6.438419      5.748195
  C      -7.976875     -5.648436      6.138727
  C      -7.753555     -4.383195      5.294782
  C      -7.244194     -4.529377      3.825463
  C      -8.307532     -5.283384      2.988814
  C      -8.028968     -5.351059      1.480421
  C      -7.503968     -4.006361      0.934244
  C      -7.891419     -2.875591      1.891895
  C      -7.147757     -3.073031      3.218898
  C      -3.553402     -0.691039      8.645670
  N      -2.987276     -1.557439      7.607567
  C      -2.236327     -2.707205      8.163374
  C      -1.934917     -3.764646      7.093917
  C      -2.965412     -4.942445      6.866723
  C      -2.454550     -6.184294      7.643285
  C      -2.584001     -6.055957      9.167980
  C      -4.026689     -5.743333      9.628323
  C      -4.956194     -5.628611      8.421303
  C      -4.416373     -4.633481      7.387590
  H       1.783086     -1.953993      3.702610
  H       1.909583     -1.100683      2.129030
  H       1.088688     -2.672866      2.221495
  H       0.148162     -0.110205      3.343936
  H      -0.407524     -2.173410      4.719488
  H      -1.685358     -1.039100      4.212475
  H      -0.929852     -3.689943      2.859616
  H      -2.338704     -3.358700      3.924274
  H      -1.234612     -3.560362      0.477856
  H      -0.966686     -1.851848      0.860286
  H      -1.790031     -2.071596     -1.449994
  H      -3.254904     -2.915254     -0.910176
  H      -3.820154     -0.556648     -1.280934
  H      -2.493840     -0.025550     -0.217205
  H      -4.705155     -0.021507      1.008230
  H      -4.872813     -1.761246      0.664356
  H      -3.970502     -1.332115      2.966434
  H      -2.553265     -0.511218      2.231621
  H     -10.451869     -5.653613      7.282467
  H     -10.596124     -4.903278      5.668116
  H     -11.239808     -6.536082      5.933244
  H      -9.065486     -7.377506      6.140261
  H      -8.052682     -5.321938      7.201394
  H      -7.089692     -6.295416      6.065086
  H      -7.004879     -3.777903      5.839806
  H      -8.689949     -3.801102      5.265164
  H      -8.488714     -6.282662      3.400966
  H      -9.248386     -4.735671      3.149583
  H      -8.971477     -5.616256      0.975812
  H      -7.315417     -6.160301      1.257863
  H      -7.889676     -3.819405     -0.079235
  H      -6.403783     -4.028415      0.872128
  H      -8.985329     -2.856731      2.035921
  H      -7.605185     -1.898693      1.469740
  H      -6.090379     -2.878789      3.013102
  H      -7.496778     -2.336050      3.961811
  H      -4.326880     -1.272754      9.177025
  H      -4.042828      0.179563      8.181480
  H      -2.816712     -0.319175      9.383331
  H      -2.330324     -1.028937      7.024261
  H      -2.830759     -3.144944      8.979898
  H      -1.292778     -2.346068      8.616689
  H      -1.819162     -3.227835      6.142439
  H      -0.960547     -4.232145      7.309698
  H      -1.388858     -6.350850      7.425776
  H      -3.003101     -7.073318      7.289982
  H      -2.236195     -6.998970      9.615208
  H      -1.891272     -5.273302      9.517562
  H      -4.394058     -6.523443     10.312494
  H      -4.050673     -4.794485     10.190748
  H      -5.953859     -5.295009      8.750452
  H      -5.088514     -6.619516      7.957682
  H      -4.461740     -3.627603      7.829829
  H      -5.070858     -4.650357      6.511633
  N      -4.697391     -2.962021      4.943897
  N      -5.176384     -1.955180      5.755032
  H      -5.829057     -1.338691      5.224434
  H      -5.695264     -2.330923      6.580431
  H      -4.376003     -1.388103      6.147753
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.049306836296
  N      -3.632807     -3.733468      2.016743
  C      -3.525741     -4.833895      1.046011
  C      -2.867313     -6.051644      1.679637
  N      -3.605225     -6.352316      2.939747
  C      -4.886046     -7.059890      2.665735
  C      -5.872516     -6.654458      3.743225
  N      -5.899352     -5.183804      3.803423
  Mo     -4.093295     -4.366702      3.904922
  N      -3.034256     -5.238436      5.387609
  C      -2.031285     -6.142353      4.802632
  C      -2.764693     -7.127416      3.901745
  H      -1.470125     -6.713011      5.553619
  H      -1.275026     -5.586677      4.215329
  H      -3.433653     -7.731306      4.529534
  H      -2.084639     -7.806654      3.360503
  H      -6.851407     -7.092968      3.513245
  H      -5.557914     -7.075937      4.717533
  H      -5.267063     -6.717032      1.695652
  H      -4.726992     -8.150197      2.614740
  H      -2.963429     -4.557572      0.145913
  H      -4.538794     -5.102259      0.698466
  H      -1.829835     -5.804633      1.948574
  H      -2.854370     -6.932281      1.011332
  C       1.281544     -1.765990      2.724702
  N       0.023118     -1.056703      2.946682
  C      -0.885334     -1.759414      3.856510
  C      -1.629722     -2.921449      3.192069
  C      -2.588088     -2.652561      1.986387
  C      -1.764331     -2.584264      0.685673
  C      -2.546641     -2.132285     -0.557297
  C      -3.267296     -0.802965     -0.303614
  C      -4.151087     -0.931652      0.939056
  C      -3.301714     -1.289754      2.160857
  C     -10.397194     -5.891142      6.175820
  N      -9.123722     -6.458534      5.739402
  C      -7.964149     -5.650295      6.125558
  C      -7.760086     -4.386518      5.277901
  C      -7.248844     -4.525376      3.814277
  C      -8.295549     -5.295987      2.976033
  C      -8.007399     -5.363043      1.470165
  C      -7.498362     -4.013528      0.920298
  C      -7.902911     -2.885564      1.871173
  C      -7.163611     -3.073059      3.201196
  C      -3.559891     -0.634555      8.552843
  N      -3.019883     -1.524532      7.519882
  C      -2.281384     -2.674097      8.099873
  C      -1.981634     -3.763012      7.062182
  C      -2.992111     -4.961994      6.861403
  C      -2.453656     -6.178208      7.655003
  C      -2.571658     -6.015583      9.177076
  C      -4.017267     -5.718050      9.641254
  C      -4.958743     -5.648655      8.439766
  C      -4.442771     -4.669999      7.380101
  H       1.827899     -2.002778      3.661996
  H       1.935434     -1.160623      2.082195
  H       1.089381     -2.714488      2.201009
  H       0.220300     -0.129311      3.324086
  H      -0.342068     -2.175719      4.734851
  H      -1.614287     -1.032034      4.245383
  H      -0.911260     -3.701272      2.892956
  H      -2.287248     -3.354407      3.986770
  H      -1.254862     -3.545859      0.503855
  H      -0.973487     -1.844198      0.889181
  H      -1.848936     -2.041258     -1.404739
  H      -3.301554     -2.883511     -0.841733
  H      -3.868662     -0.522127     -1.182368
  H      -2.522121     -0.003684     -0.143726
  H      -4.707920      0.000257      1.127463
  H      -4.892161     -1.732299      0.772833
  H      -3.935824     -1.336272      3.062237
  H      -2.538919     -0.509491      2.308892
  H     -10.437192     -5.678121      7.265964
  H     -10.595349     -4.947089      5.646319
  H     -11.212511     -6.584447      5.926964
  H      -9.027231     -7.392835      6.138590
  H      -8.040297     -5.320308      7.186681
  H      -7.068528     -6.285212      6.057968
  H      -7.023661     -3.770376      5.818110
  H      -8.701056     -3.812264      5.248715
  H      -8.473949     -6.293736      3.392204
  H      -9.243041     -4.758343      3.133511
  H      -8.943419     -5.644243      0.962729
  H      -7.284371     -6.164023      1.251313
  H      -7.880402     -3.835474     -0.095622
  H      -6.397797     -4.021775      0.859530
  H      -8.997109     -2.878273      2.009118
  H      -7.628737     -1.905442      1.449782
  H      -6.108790     -2.856952      2.999049
  H      -7.523691     -2.340410      3.943250
  H      -4.341891     -1.183631      9.101560
  H      -4.029323      0.243645      8.084742
  H      -2.807964     -0.275469      9.280216
  H      -2.353948     -1.012795      6.935367
  H      -2.878595     -3.079601      8.930361
  H      -1.335584     -2.310139      8.544821
  H      -1.869806     -3.252975      6.095735
  H      -1.002513     -4.212641      7.289738
  H      -1.388193     -6.330966      7.429577
  H      -2.987163     -7.084878      7.326146
  H      -2.200407     -6.939139      9.644848
  H      -1.890029     -5.213979      9.503281
  H      -4.363598     -6.485718     10.349041
  H      -4.054732     -4.756835     10.180545
  H      -5.961341     -5.327573      8.764504
  H      -5.077487     -6.652013      8.000357
  H      -4.500432     -3.654697      7.801438
  H      -5.107671     -4.710506      6.510583
  N      -4.638912     -2.973482      4.924804
  N      -5.100413     -1.965706      5.738706
  H      -5.732325     -1.327961      5.213202
  H      -5.638139     -2.332854      6.554244
  H      -4.295934     -1.427107      6.171613
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.054855608058
  N      -3.620628     -3.745300      2.043265
  C      -3.507802     -4.835350      1.061497
  C      -2.852791     -6.059843      1.681327
  N      -3.597219     -6.378354      2.930773
  C      -4.872094     -7.088485      2.645693
  C      -5.865221     -6.686879      3.718504
  N      -5.897115     -5.216603      3.779884
  Mo     -4.104419     -4.382696      3.913608
  N      -3.049437     -5.266992      5.386169
  C      -2.042470     -6.166213      4.806707
  C      -2.761893     -7.152329      3.897006
  H      -1.484367     -6.729846      5.565125
  H      -1.285144     -5.605778      4.225122
  H      -3.435000     -7.763291      4.512801
  H      -2.075584     -7.824583      3.354994
  H      -6.844161     -7.122011      3.485062
  H      -5.557616     -7.109469      4.693884
  H      -5.245766     -6.745861      1.672950
  H      -4.705606     -8.177677      2.592630
  H      -2.943844     -4.542680      0.168633
  H      -4.518745     -5.097573      0.704257
  H      -1.818087     -5.815325      1.962459
  H      -2.833980     -6.935195      1.006397
  C       1.275801     -1.754845      2.692056
  N       0.024525     -1.038652      2.924067
  C      -0.870465     -1.728933      3.858393
  C      -1.617840     -2.904001      3.218677
  C      -2.591379     -2.646246      2.021233
  C      -1.784532     -2.569700      0.710471
  C      -2.585578     -2.120734     -0.520655
  C      -3.317363     -0.801521     -0.256289
  C      -4.185871     -0.936784      0.995449
  C      -3.322666     -1.295556      2.204988
  C     -10.384059     -5.883989      6.169570
  N      -9.120068     -6.464911      5.727155
  C      -7.949905     -5.671029      6.107061
  C      -7.740076     -4.407382      5.263057
  C      -7.242735     -4.545410      3.797018
  C      -8.300939     -5.302232      2.961169
  C      -8.021525     -5.365018      1.454404
  C      -7.498443     -4.020871      0.906306
  C      -7.879911     -2.891571      1.862414
  C      -7.139318     -3.096602      3.188342
  C      -3.458620     -0.587940      8.540562
  N      -2.919261     -1.479425      7.508517
  C      -2.269201     -2.679792      8.095328
  C      -1.989859     -3.781207      7.064363
  C      -3.016664     -4.968800      6.852859
  C      -2.486173     -6.176489      7.661576
  C      -2.606356     -5.985856      9.179693
  C      -4.052747     -5.673693      9.632632
  C      -4.990744     -5.620889      8.427588
  C      -4.465087     -4.663587      7.354886
  H       1.835894     -1.983355      3.622764
  H       1.922339     -1.161263      2.032065
  H       1.073098     -2.708189      2.182531
  H       0.232802     -0.105691      3.280890
  H      -0.316369     -2.130872      4.736476
  H      -1.595887     -0.998779      4.247666
  H      -0.902296     -3.687045      2.922754
  H      -2.254877     -3.335642      4.033990
  H      -1.266193     -3.524516      0.523608
  H      -0.996904     -1.824326      0.905562
  H      -1.900574     -2.021755     -1.377031
  H      -3.335341     -2.878079     -0.800019
  H      -3.929103     -0.522914     -1.127962
  H      -2.578332      0.004694     -0.105065
  H      -4.747698     -0.009870      1.191016
  H      -4.926626     -1.738947      0.835484
  H      -3.940008     -1.351966      3.115829
  H      -2.567396     -0.507851      2.350336
  H     -10.415859     -5.667740      7.258884
  H     -10.577104     -4.939695      5.639741
  H     -11.208305     -6.568260      5.927259
  H      -9.032736     -7.400320      6.125228
  H      -8.011637     -5.343866      7.169869
  H      -7.062147     -6.315219      6.033685
  H      -6.995245     -3.797488      5.799333
  H      -8.672958     -3.820147      5.245817
  H      -8.498436     -6.296277      3.375759
  H      -9.240103     -4.752292      3.127468
  H      -8.963605     -5.633528      0.951790
  H      -7.312604     -6.174631      1.225274
  H      -7.882367     -3.834446     -0.107008
  H      -6.399048     -4.044803      0.835848
  H      -8.972694     -2.867798      2.004940
  H      -7.595716     -1.912941      1.445502
  H      -6.082135     -2.885710      2.985653
  H      -7.486511     -2.364054      3.936248
  H      -4.302474     -1.097538      9.030462
  H      -3.843964      0.332668      8.079054
  H      -2.724994     -0.303877      9.316696
  H      -2.195349     -0.988832      6.978302
  H      -2.911218     -3.053936      8.906326
  H      -1.321784     -2.368326      8.573942
  H      -1.842055     -3.281488      6.098141
  H      -1.027392     -4.252179      7.315131
  H      -1.422131     -6.338606      7.438130
  H      -3.022078     -7.085993      7.346804
  H      -2.238522     -6.900479      9.666650
  H      -1.921826     -5.182897      9.494833
  H      -4.403603     -6.425147     10.354576
  H      -4.088399     -4.703215     10.154231
  H      -5.994472     -5.292751      8.739580
  H      -5.111963     -6.630329      8.004530
  H      -4.517113     -3.641765      7.762551
  H      -5.129940     -4.705324      6.484032
  N      -4.641580     -2.977362      4.908655
  N      -5.131629     -1.988690      5.726605
  H      -5.750358     -1.343062      5.200211
  H      -5.692132     -2.374643      6.516355
  H      -4.342274     -1.467746      6.219223
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.060653503821
  N      -3.601463     -3.762232      2.070991
  C      -3.501808     -4.839999      1.077236
  C      -2.863831     -6.080536      1.678165
  N      -3.610767     -6.411708      2.918247
  C      -4.885976     -7.112672      2.631728
  C      -5.875836     -6.705885      3.706249
  N      -5.898857     -5.237607      3.767694
  Mo     -4.110965     -4.402759      3.924218
  N      -3.062558     -5.312466      5.382202
  C      -2.059126     -6.206651      4.801610
  C      -2.778231     -7.187518      3.883482
  H      -1.503177     -6.769376      5.563103
  H      -1.300945     -5.644295      4.222086
  H      -3.454182     -7.802279      4.491727
  H      -2.091917     -7.856105      3.337065
  H      -6.860019     -7.129262      3.475995
  H      -5.571386     -7.132616      4.680231
  H      -5.256870     -6.768205      1.658797
  H      -4.722785     -8.202280      2.577001
  H      -2.936580     -4.537921      0.189314
  H      -4.516027     -5.083346      0.716031
  H      -1.827693     -5.850701      1.965974
  H      -2.852571     -6.948213      0.993496
  C       1.296162     -1.758488      2.675016
  N       0.050856     -1.040447      2.925714
  C      -0.834303     -1.732807      3.865791
  C      -1.591366     -2.910484      3.239833
  C      -2.581419     -2.652197      2.056041
  C      -1.793595     -2.562024      0.733302
  C      -2.614296     -2.106380     -0.480999
  C      -3.351015     -0.796532     -0.196796
  C      -4.201038     -0.942064      1.064991
  C      -3.321951     -1.310736      2.257247
  C     -10.365522     -5.879393      6.173941
  N      -9.102680     -6.460192      5.732234
  C      -7.932700     -5.664797      6.100525
  C      -7.723618     -4.404183      5.254286
  C      -7.234268     -4.545617      3.788230
  C      -8.307581     -5.283150      2.953721
  C      -8.030944     -5.348241      1.447725
  C      -7.480709     -4.015864      0.900639
  C      -7.833180     -2.879724      1.857059
  C      -7.098769     -3.104409      3.182300
  C      -3.503338     -0.551442      8.485881
  N      -2.997238     -1.459049      7.448526
  C      -2.333833     -2.651433      8.043331
  C      -2.039653     -3.767495      7.031693
  C      -3.032972     -4.989215      6.837048
  C      -2.466467     -6.168984      7.662040
  C      -2.584721     -5.948883      9.175654
  C      -4.037325     -5.663099      9.626770
  C      -4.983392     -5.658182      8.426887
  C      -4.483789     -4.712607      7.332926
  H       1.864796     -1.998162      3.597173
  H       1.938228     -1.162034      2.014035
  H       1.085635     -2.705698      2.158604
  H       0.267865     -0.110185      3.283967
  H      -0.271535     -2.133544      4.738854
  H      -1.554372     -1.003227      4.264106
  H      -0.884429     -3.699200      2.939724
  H      -2.202043     -3.336588      4.075437
  H      -1.270727     -3.510691      0.533791
  H      -1.005973     -1.815745      0.921900
  H      -1.943831     -1.996453     -1.347026
  H      -3.362223     -2.865512     -0.758353
  H      -3.974163     -0.513223     -1.058232
  H      -2.615235      0.013266     -0.051257
  H      -4.762104     -0.018219      1.273835
  H      -4.945773     -1.741069      0.910146
  H      -3.918921     -1.377900      3.178937
  H      -2.570138     -0.519492      2.400556
  H     -10.392805     -5.650310      7.260234
  H     -10.565310     -4.942784      5.634242
  H     -11.188214     -6.568819      5.943800
  H      -9.010107     -7.391512      6.138271
  H      -7.985161     -5.335085      7.162999
  H      -7.046693     -6.310161      6.026075
  H      -6.974027     -3.796931      5.785371
  H      -8.649815     -3.806923      5.244943
  H      -8.532418     -6.270531      3.368715
  H      -9.234874     -4.713880      3.122808
  H      -8.978346     -5.598299      0.946074
  H      -7.340984     -6.171862      1.214102
  H      -7.860499     -3.821163     -0.112342
  H      -6.382861     -4.064252      0.825850
  H      -8.924519     -2.829645      1.999986
  H      -7.528473     -1.906823      1.442731
  H      -6.035946     -2.910154      2.984812
  H      -7.430169     -2.366705      3.931687
  H      -4.337348     -1.039694      9.010032
  H      -3.887248      0.368832      8.024699
  H      -2.742999     -0.272096      9.236265
  H      -2.280820     -0.970242      6.904904
  H      -2.965971     -3.012316      8.867163
  H      -1.386918     -2.324736      8.511361
  H      -1.902906     -3.285382      6.056013
  H      -1.064325     -4.205029      7.290125
  H      -1.401119     -6.309912      7.431735
  H      -2.980182     -7.097989      7.370094
  H      -2.190711     -6.841098      9.682577
  H      -1.919453     -5.123574      9.471957
  H      -4.365671     -6.405142     10.367984
  H      -4.094950     -4.683152     10.127345
  H      -5.994188     -5.350189      8.734088
  H      -5.084041     -6.678082      8.024335
  H      -4.557509     -3.684830      7.721974
  H      -5.153200     -4.780185      6.467036
  N      -4.618938     -2.950050      4.911920
  N      -5.113509     -1.973220      5.742194
  H      -5.713709     -1.307032      5.226434
  H      -5.692387     -2.371237      6.512050
  H      -4.313472     -1.490474      6.275811
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.065090661254
  N      -3.581930     -3.762797      2.099399
  C      -3.500259     -4.828022      1.092938
  C      -2.885133     -6.086306      1.677295
  N      -3.638010     -6.424960      2.909254
  C      -4.918811     -7.109842      2.621573
  C      -5.902541     -6.697365      3.699398
  N      -5.908052     -5.231760      3.763425
  Mo     -4.117749     -4.406089      3.937314
  N      -3.075794     -5.341824      5.382960
  C      -2.082011     -6.239703      4.798172
  C      -2.811003     -7.208442      3.873042
  H      -1.531518     -6.810257      5.558412
  H      -1.318614     -5.682246      4.219647
  H      -3.491828     -7.822548      4.476780
  H      -2.128338     -7.878478      3.323677
  H      -6.895085     -7.105206      3.470420
  H      -5.601612     -7.131759      4.671144
  H      -5.287524     -6.759259      1.649520
  H      -4.767166     -8.200946      2.563654
  H      -2.931054     -4.522871      0.208550
  H      -4.519266     -5.049830      0.729648
  H      -1.845902     -5.876888      1.970263
  H      -2.886043     -6.943904      0.979955
  C       1.329395     -1.779811      2.651269
  N       0.095157     -1.050304      2.923309
  C      -0.785952     -1.737792      3.867794
  C      -1.563966     -2.911529      3.258892
  C      -2.565660     -2.647007      2.088396
  C      -1.788546     -2.542821      0.758866
  C      -2.620484     -2.082119     -0.444916
  C      -3.362615     -0.779636     -0.146628
  C      -4.200863     -0.936116      1.120882
  C      -3.311212     -1.311187      2.302350
  C     -10.364926     -5.932516      6.141835
  N      -9.083750     -6.486922      5.719783
  C      -7.936213     -5.663347      6.093107
  C      -7.745295     -4.401821      5.245157
  C      -7.245828     -4.539600      3.782755
  C      -8.304612     -5.295163      2.947471
  C      -8.017534     -5.363651      1.444210
  C      -7.484937     -4.025621      0.894096
  C      -7.857332     -2.890437      1.843255
  C      -7.125973     -3.100606      3.172250
  C      -3.495033     -0.513873      8.430427
  N      -3.006505     -1.436066      7.394365
  C      -2.355671     -2.632718      8.002650
  C      -2.056313     -3.760545      7.006134
  C      -3.035961     -4.997340      6.830533
  C      -2.458197     -6.163466      7.669843
  C      -2.568302     -5.921271      9.180458
  C      -4.019507     -5.634937      9.634826
  C      -4.973608     -5.651845      8.441848
  C      -4.484765     -4.721241      7.330192
  H       1.904634     -2.037047      3.564806
  H       1.971893     -1.183063      1.990723
  H       1.103108     -2.718689      2.125871
  H       0.327063     -0.124969      3.285154
  H      -0.216689     -2.142446      4.735471
  H      -1.495340     -1.002177      4.274303
  H      -0.868901     -3.708549      2.951075
  H      -2.150013     -3.329548      4.112572
  H      -1.261844     -3.487095      0.548671
  H      -1.001218     -1.795684      0.945969
  H      -1.958044     -1.961821     -1.315951
  H      -3.365679     -2.843835     -0.724015
  H      -3.993127     -0.493330     -1.001951
  H      -2.630798      0.034447     -0.002403
  H      -4.760706     -0.013729      1.339843
  H      -4.948863     -1.733121      0.967472
  H      -3.895082     -1.385932      3.231132
  H      -2.561288     -0.517316      2.444872
  H     -10.408429     -5.690082      7.224812
  H     -10.582735     -5.008193      5.587673
  H     -11.167830     -6.645416      5.912903
  H      -8.971670     -7.411932      6.135597
  H      -8.003051     -5.331331      7.154470
  H      -7.036013     -6.290304      6.028353
  H      -7.010761     -3.778807      5.779093
  H      -8.680681     -3.818467      5.230783
  H      -8.520579     -6.283111      3.368442
  H      -9.240568     -4.736919      3.107862
  H      -8.957379     -5.632139      0.937388
  H      -7.313276     -6.177891      1.218367
  H      -7.861644     -3.842251     -0.122370
  H      -6.385591     -4.056367      0.824037
  H      -8.950399     -2.853065      1.980606
  H      -7.563746     -1.914983      1.426803
  H      -6.067468     -2.888305      2.981605
  H      -7.471168     -2.364330      3.917037
  H      -4.335019     -0.982778      8.963000
  H      -3.860167      0.411796      7.965276
  H      -2.723973     -0.249762      9.174824
  H      -2.283279     -0.954216      6.851685
  H      -2.995904     -2.976027      8.827863
  H      -1.409303     -2.308715      8.473135
  H      -1.925911     -3.294017      6.022400
  H      -1.073943     -4.179561      7.268983
  H      -1.394686     -6.305671      7.430766
  H      -2.971634     -7.098907      7.397874
  H      -2.167620     -6.803019      9.700620
  H      -1.904944     -5.088878      9.461422
  H      -4.340335     -6.366190     10.390145
  H      -4.078107     -4.647715     10.121493
  H      -5.984539     -5.345772      8.750309
  H      -5.072975     -6.678091      8.053813
  H      -4.560582     -3.688972      7.706351
  H      -5.160602     -4.799435      6.471641
  N      -4.589097     -2.928566      4.915899
  N      -5.097254     -1.977719      5.770339
  H      -5.669694     -1.275700      5.270642
  H      -5.709867     -2.398550      6.503186
  H      -4.282413     -1.552220      6.358249
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.070124060974
  N      -3.555963     -3.778756      2.111355
  C      -3.484149     -4.837653      1.099219
  C      -2.891660     -6.107840      1.679377
  N      -3.654244     -6.447286      2.904227
  C      -4.938430     -7.122468      2.617708
  C      -5.921281     -6.700285      3.693502
  N      -5.914780     -5.235386      3.751736
  Mo     -4.124044     -4.414114      3.936607
  N      -3.087434     -5.362759      5.383303
  C      -2.097094     -6.263723      4.800667
  C      -2.831248     -7.228092      3.873671
  H      -1.553240     -6.839423      5.561941
  H      -1.327522     -5.712632      4.222704
  H      -3.515223     -7.839806      4.476894
  H      -2.147258     -7.901075      3.329014
  H      -6.917650     -7.101111      3.468825
  H      -5.620374     -7.134898      4.665443
  H      -5.303820     -6.774807      1.642810
  H      -4.795512     -8.215283      2.566072
  H      -2.906829     -4.535927      0.218271
  H      -4.505452     -5.045176      0.731526
  H      -1.850907     -5.914863      1.979090
  H      -2.899927     -6.958189      0.972925
  C       1.358564     -1.754108      2.637059
  N       0.123060     -1.032068      2.925271
  C      -0.754553     -1.733220      3.857526
  C      -1.539552     -2.907953      3.258434
  C      -2.549933     -2.650085      2.097708
  C      -1.779055     -2.535949      0.764008
  C      -2.618303     -2.080888     -0.436351
  C      -3.371053     -0.785390     -0.134972
  C      -4.202105     -0.948245      1.136127
  C      -3.305526     -1.319908      2.313252
  C     -10.354995     -5.944785      6.139034
  N      -9.067080     -6.491759      5.726295
  C      -7.927074     -5.655384      6.095544
  C      -7.746061     -4.395293      5.243365
  C      -7.251868     -4.534959      3.778779
  C      -8.321122     -5.278655      2.944658
  C      -8.039122     -5.348199      1.440840
  C      -7.494603     -4.014439      0.892221
  C      -7.851966     -2.876224      1.844668
  C      -7.121483     -3.095874      3.173131
  C      -3.519569     -0.498742      8.429436
  N      -3.052303     -1.428380      7.386077
  C      -2.389199     -2.623417      7.992059
  C      -2.081135     -3.746710      6.993899
  C      -3.039443     -5.000996      6.826814
  C      -2.442976     -6.153798      7.673233
  C      -2.551466     -5.904556      9.182609
  C      -4.005352     -5.635906      9.639124
  C      -4.963424     -5.672607      8.450164
  C      -4.492486     -4.741693      7.330550
  H       1.932147     -2.033240      3.545769
  H       2.002125     -1.140377      1.992751
  H       1.134177     -2.680673      2.088363
  H       0.352018     -0.114133      3.307381
  H      -0.182316     -2.141061      4.722895
  H      -1.465114     -1.001128      4.270073
  H      -0.849038     -3.708981      2.946782
  H      -2.098481     -3.315141      4.128659
  H      -1.244559     -3.475690      0.549922
  H      -0.995925     -1.783594      0.949233
  H      -1.959862     -1.952963     -1.309835
  H      -3.356889     -2.849637     -0.716038
  H      -4.006506     -0.503479     -0.988679
  H      -2.646372      0.036208      0.006660
  H      -4.762979     -0.026707      1.358233
  H      -4.950413     -1.745287      0.985713
  H      -3.880959     -1.397573      3.246918
  H      -2.560144     -0.520072      2.452460
  H     -10.402480     -5.688064      7.218882
  H     -10.580802     -5.030043      5.571372
  H     -11.150077     -6.669485      5.918541
  H      -8.946076     -7.411894      6.150967
  H      -7.995194     -5.320439      7.156512
  H      -7.021080     -6.274782      6.031400
  H      -7.012543     -3.766152      5.774247
  H      -8.683294     -3.814063      5.233023
  H      -8.549184     -6.263734      3.367293
  H      -9.250839     -4.709448      3.105612
  H      -8.982348     -5.607366      0.934776
  H      -7.343158     -6.169272      1.211689
  H      -7.871713     -3.826375     -0.123637
  H      -6.395423     -4.055570      0.818380
  H      -8.944843     -2.825888      1.983687
  H      -7.547824     -1.903113      1.429482
  H      -6.062060     -2.889208      2.986838
  H      -7.460341     -2.358117      3.919591
  H      -4.348072     -0.966373      8.982099
  H      -3.889869      0.425575      7.965746
  H      -2.729419     -0.237383      9.153663
  H      -2.341632     -0.944533      6.825386
  H      -3.024970     -2.966172      8.821086
  H      -1.443541     -2.292140      8.457899
  H      -1.966881     -3.283069      6.007588
  H      -1.086758     -4.142861      7.249321
  H      -1.379520     -6.286313      7.426517
  H      -2.948640     -7.096985      7.411982
  H      -2.138211     -6.777453      9.708401
  H      -1.898617     -5.061360      9.457983
  H      -4.314271     -6.367123     10.399966
  H      -4.075888     -4.646942     10.121959
  H      -5.978400     -5.381419      8.761070
  H      -5.048953     -6.702334      8.066750
  H      -4.583937     -3.710021      7.703394
  H      -5.171346     -4.830990      6.475849
  N      -4.561505     -2.911701      4.882243
  N      -5.097291     -1.993309      5.760514
  H      -5.648005     -1.261940      5.278242
  H      -5.740759     -2.438694      6.454629
  H      -4.255899     -1.617270      6.393197
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.072959966850
  N      -3.543390     -3.794164      2.117436
  C      -3.477472     -4.848892      1.102896
  C      -2.897722     -6.124731      1.680720
  N      -3.665482     -6.464665      2.901476
  C      -4.951093     -7.135183      2.617894
  C      -5.932328     -6.705346      3.691937
  N      -5.918850     -5.241814      3.741317
  Mo     -4.128186     -4.426139      3.932987
  N      -3.097349     -5.378370      5.382424
  C      -2.106507     -6.275895      4.799593
  C      -2.842598     -7.240771      3.874268
  H      -1.562752     -6.852597      5.560187
  H      -1.336807     -5.725684      4.220008
  H      -3.526258     -7.851661      4.479174
  H      -2.156769     -7.914749      3.332734
  H      -6.930612     -7.103563      3.471724
  H      -5.630119     -7.136795      4.665109
  H      -5.315426     -6.791521      1.640802
  H      -4.813136     -8.229077      2.572412
  H      -2.895970     -4.549500      0.223384
  H      -4.500219     -5.049135      0.733556
  H      -1.856202     -5.940599      1.984015
  H      -2.909702     -6.970772      0.968890
  C       1.371496     -1.742212      2.639541
  N       0.134591     -1.027419      2.941642
  C      -0.742007     -1.743842      3.859372
  C      -1.530892     -2.915270      3.258312
  C      -2.547130     -2.656269      2.106051
  C      -1.781776     -2.526855      0.769860
  C      -2.628157     -2.070609     -0.424871
  C      -3.390586     -0.783037     -0.113414
  C      -4.215142     -0.958877      1.160216
  C      -3.311853     -1.332801      2.331538
  C     -10.347870     -5.943859      6.136186
  N      -9.055583     -6.488236      5.732230
  C      -7.920350     -5.642190      6.095200
  C      -7.744595     -4.386644      5.235034
  C      -7.252774     -4.533039      3.769928
  C      -8.330535     -5.265198      2.935326
  C      -8.048907     -5.339202      1.431677
  C      -7.488458     -4.011972      0.882681
  C      -7.831446     -2.868145      1.834714
  C      -7.106169     -3.095819      3.165105
  C      -3.525185     -0.482183      8.430895
  N      -3.088501     -1.420776      7.379383
  C      -2.410054     -2.613339      7.978304
  C      -2.101501     -3.733269      6.976736
  C      -3.042392     -5.001941      6.821995
  C      -2.428451     -6.142215      7.674047
  C      -2.533700     -5.885892      9.182390
  C      -3.989237     -5.632743      9.642983
  C      -4.952062     -5.687722      8.458666
  C      -4.498070     -4.757370      7.331175
  H       1.942451     -2.042598      3.543586
  H       2.016918     -1.112743      2.011981
  H       1.149253     -2.656134      2.068317
  H       0.360729     -0.117712      3.344680
  H      -0.169084     -2.159453      4.721369
  H      -1.453947     -1.016811      4.279749
  H      -0.843352     -3.717291      2.939879
  H      -2.072369     -3.319184      4.135375
  H      -1.240729     -3.461486      0.547287
  H      -1.002743     -1.770533      0.957482
  H      -1.973491     -1.931315     -1.299866
  H      -3.361024     -2.844054     -0.708471
  H      -4.031000     -0.500954     -0.963834
  H      -2.672374      0.044430      0.030239
  H      -4.778310     -0.040247      1.390254
  H      -4.962173     -1.756902      1.008398
  H      -3.880990     -1.419306      3.268435
  H      -2.571173     -0.528113      2.472548
  H     -10.398132     -5.672697      7.212680
  H     -10.578498     -5.038106      5.555387
  H     -11.138031     -6.677002      5.924663
  H      -8.929033     -7.403133      6.167027
  H      -7.989563     -5.300705      7.154460
  H      -7.010737     -6.257277      6.034326
  H      -7.011202     -3.752679      5.761684
  H      -8.682423     -3.805758      5.224539
  H      -8.572060     -6.246480      3.360137
  H      -9.253715     -4.684127      3.093519
  H      -8.994523     -5.588172      0.924413
  H      -7.362137     -6.168725      1.203357
  H      -7.863181     -3.820506     -0.133753
  H      -6.389474     -4.065878      0.808149
  H      -8.924134     -2.802635      1.972201
  H      -7.513679     -1.899173      1.419275
  H      -6.044104     -2.900157      2.984121
  H      -7.438309     -2.353810      3.910610
  H      -4.337563     -0.946197      9.010826
  H      -3.905228      0.440046      7.970704
  H      -2.712064     -0.220477      9.128709
  H      -2.394029     -0.938263      6.795277
  H      -3.035291     -2.956824      8.815202
  H      -1.461576     -2.275663      8.433183
  H      -2.007148     -3.271613      5.987871
  H      -1.096309     -4.111190      7.219169
  H      -1.365188     -6.265710      7.420495
  H      -2.926722     -7.092410      7.422628
  H      -2.108395     -6.750689      9.712431
  H      -1.889975     -5.033031      9.451148
  H      -4.286473     -6.363486     10.409381
  H      -4.069808     -4.642026     10.121674
  H      -5.969825     -5.408762      8.772906
  H      -5.026179     -6.720656      8.080310
  H      -4.602363     -3.725827      7.700079
  H      -5.179971     -4.858075      6.480249
  N      -4.545004     -2.910221      4.855562
  N      -5.093197     -2.009993      5.747796
  H      -5.599215     -1.239541      5.276556
  H      -5.784496     -2.460086      6.393799
  H      -4.241369     -1.700410      6.430838
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.069708404620
  N      -3.509855     -3.759301      2.097835
  C      -3.445764     -4.843393      1.065333
  C      -2.893740     -6.143320      1.654660
  N      -3.682294     -6.479382      2.889290
  C      -4.994775     -7.141736      2.604478
  C      -5.989742     -6.701284      3.686402
  N      -5.967259     -5.205258      3.748303
  Mo     -4.140081     -4.383426      3.942807
  N      -3.096538     -5.388420      5.406348
  C      -2.096310     -6.327376      4.820505
  C      -2.858344     -7.280396      3.876671
  H      -1.566908     -6.916481      5.581417
  H      -1.312885     -5.791356      4.245858
  H      -3.556608     -7.879715      4.476283
  H      -2.182048     -7.964926      3.336406
  H      -6.989750     -7.091170      3.461695
  H      -5.692327     -7.140117      4.657838
  H      -5.352479     -6.792879      1.626839
  H      -4.868995     -8.237111      2.559569
  H      -2.850777     -4.555938      0.191391
  H      -4.468142     -5.027904      0.686785
  H      -1.852179     -5.975525      1.966916
  H      -2.914027     -6.988740      0.942338
  C       1.448848     -1.699477      2.645822
  N       0.212176     -0.980706      2.936618
  C      -0.672776     -1.690136      3.850574
  C      -1.463323     -2.862462      3.253814
  C      -2.482487     -2.615242      2.080754
  C      -1.706359     -2.509219      0.749604
  C      -2.544257     -2.069125     -0.456877
  C      -3.309419     -0.777967     -0.172414
  C      -4.143317     -0.935389      1.098365
  C      -3.247492     -1.287605      2.283279
  C     -10.370992     -6.072818      6.145863
  N      -9.059900     -6.563702      5.734871
  C      -7.958192     -5.675881      6.099088
  C      -7.833334     -4.409181      5.246347
  C      -7.340188     -4.526190      3.776890
  C      -8.381401     -5.290696      2.926274
  C      -8.084139     -5.326748      1.422639
  C      -7.585784     -3.962488      0.896562
  C      -7.995381     -2.854582      1.862092
  C      -7.264445     -3.069191      3.188466
  C      -3.500657     -0.482450      8.356706
  N      -3.041088     -1.448788      7.344475
  C      -2.375046     -2.628240      7.985320
  C      -2.072601     -3.758859      6.998297
  C      -3.032264     -5.014672      6.860713
  C      -2.435932     -6.163231      7.714546
  C      -2.527464     -5.903885      9.223049
  C      -3.974401     -5.624536      9.693488
  C      -4.946081     -5.664201      8.516410
  C      -4.483590     -4.744677      7.384313
  H       2.011897     -1.998900      3.554830
  H       2.100525     -1.073673      2.021615
  H       1.228069     -2.613977      2.075685
  H       0.435948     -0.070803      3.340003
  H      -0.107547     -2.103181      4.718706
  H      -1.384659     -0.957911      4.261680
  H      -0.779429     -3.671147      2.945142
  H      -2.018435     -3.263007      4.151054
  H      -1.167598     -3.448452      0.542765
  H      -0.925745     -1.753797      0.933517
  H      -1.883343     -1.944646     -1.329107
  H      -3.276150     -2.845602     -0.732655
  H      -3.943612     -0.511161     -1.031981
  H      -2.594040      0.052818     -0.036872
  H      -4.709405     -0.014224      1.309287
  H      -4.890606     -1.741114      0.954433
  H      -3.824878     -1.359017      3.216191
  H      -2.508310     -0.481094      2.418594
  H     -10.428224     -5.809657      7.223711
  H     -10.638981     -5.174080      5.570964
  H     -11.132161     -6.835219      5.932930
  H      -8.895835     -7.474978      6.164246
  H      -8.037756     -5.343693      7.160175
  H      -7.025742     -6.254158      6.031843
  H      -7.122189     -3.750604      5.778072
  H      -8.792263     -3.864530      5.241596
  H      -8.581649     -6.286592      3.337039
  H      -9.331078     -4.754328      3.083629
  H      -9.012161     -5.610954      0.902140
  H      -7.357642     -6.119733      1.189184
  H      -7.963041     -3.775279     -0.119412
  H      -6.482578     -3.952269      0.829960
  H      -9.090140     -2.846830      1.994521
  H      -7.726039     -1.864120      1.464005
  H      -6.218070     -2.812056      3.005254
  H      -7.633351     -2.358165      3.946585
  H      -4.327689     -0.936917      8.924067
  H      -3.870617      0.425795      7.862544
  H      -2.705970     -0.200159      9.067192
  H      -2.332436     -0.986872      6.759193
  H      -3.008507     -2.956222      8.821750
  H      -1.431193     -2.285049      8.445229
  H      -1.974984     -3.303048      6.006670
  H      -1.071837     -4.148977      7.238500
  H      -1.376412     -6.305912      7.456665
  H      -2.952440     -7.104367      7.467309
  H      -2.114468     -6.775600      9.751006
  H      -1.866897     -5.062646      9.486335
  H      -4.279689     -6.348637     10.462612
  H      -4.033414     -4.632254     10.171271
  H      -5.955862     -5.366189      8.837990
  H      -5.042108     -6.695898      8.140049
  H      -4.566573     -3.710578      7.752347
  H      -5.177042     -4.836508      6.542771
  N      -4.550459     -2.864326      4.874382
  N      -5.114056     -1.974215      5.782153
  H      -5.615037     -1.198198      5.317339
  H      -5.808068     -2.434294      6.414177
  H      -4.270891     -1.674395      6.476049
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.076345323651
  N      -3.495067     -3.779775      2.117910
  C      -3.438860     -4.853112      1.097674
  C      -2.908128     -6.152109      1.689100
  N      -3.699296     -6.476088      2.910862
  C      -5.004105     -7.124733      2.632791
  C      -5.987518     -6.673285      3.708837
  N      -5.963125     -5.191934      3.752996
  Mo     -4.145474     -4.373844      3.944548
  N      -3.109684     -5.382931      5.407756
  C      -2.127711     -6.318831      4.826623
  C      -2.889552     -7.266339      3.896217
  H      -1.608208     -6.913677      5.589064
  H      -1.338692     -5.792050      4.251931
  H      -3.590156     -7.858415      4.500372
  H      -2.213434     -7.956410      3.362942
  H      -6.988951     -7.062997      3.492552
  H      -5.683590     -7.102450      4.681908
  H      -5.360313     -6.783737      1.651196
  H      -4.887307     -8.221399      2.601304
  H      -2.833695     -4.574434      0.226498
  H      -4.463090     -5.025805      0.717528
  H      -1.865606     -6.000129      2.006041
  H      -2.937412     -6.992311      0.971474
  C       1.426767     -1.627423      2.620175
  N       0.176733     -0.936411      2.923946
  C      -0.693080     -1.669833      3.828755
  C      -1.471389     -2.856347      3.247012
  C      -2.491100     -2.629294      2.086213
  C      -1.721864     -2.531136      0.751640
  C      -2.566274     -2.111702     -0.457163
  C      -3.339743     -0.821544     -0.184202
  C      -4.165298     -0.967102      1.093363
  C      -3.262906     -1.304880      2.277137
  C     -10.365506     -6.041006      6.094909
  N      -9.042142     -6.530173      5.719814
  C      -7.952452     -5.631870      6.100584
  C      -7.825670     -4.372176      5.238813
  C      -7.324076     -4.505840      3.774980
  C      -8.374892     -5.268300      2.936064
  C      -8.074642     -5.340228      1.435217
  C      -7.550724     -3.997091      0.885737
  C      -7.941017     -2.861377      1.830246
  C      -7.222502     -3.061012      3.168444
  C      -3.503223     -0.527158      8.442917
  N      -3.057182     -1.489111      7.415158
  C      -2.366437     -2.665069      8.028242
  C      -2.068268     -3.763529      7.008102
  C      -3.023971     -5.011879      6.853850
  C      -2.420847     -6.168243      7.689411
  C      -2.506206     -5.927296      9.201077
  C      -3.953342     -5.657223      9.679287
  C      -4.929296     -5.684169      8.504897
  C      -4.474457     -4.747431      7.382659
  H       1.991456     -1.937991      3.525282
  H       2.069879     -0.975471      2.013346
  H       1.223157     -2.532989      2.028425
  H       0.379971     -0.030539      3.347464
  H      -0.121612     -2.073677      4.698615
  H      -1.419684     -0.950206      4.239917
  H      -0.784339     -3.665052      2.941889
  H      -1.994511     -3.235919      4.149365
  H      -1.178146     -3.470379      0.552806
  H      -0.944574     -1.768620      0.924374
  H      -1.909113     -1.991475     -1.333465
  H      -3.292013     -2.898612     -0.722283
  H      -3.979965     -0.569120     -1.044359
  H      -2.629646      0.016610     -0.062211
  H      -4.729172     -0.042381      1.297842
  H      -4.912096     -1.770380      0.963578
  H      -3.833363     -1.367885      3.215245
  H      -2.525580     -0.493013      2.399436
  H     -10.447374     -5.762040      7.167652
  H     -10.624682     -5.152193      5.499762
  H     -11.117150     -6.812034      5.876942
  H      -8.882828     -7.436595      6.161430
  H      -8.051626     -5.293381      7.158809
  H      -7.013518     -6.201894      6.049732
  H      -7.122256     -3.705305      5.769730
  H      -8.786641     -3.830389      5.222443
  H      -8.593322     -6.253473      3.365635
  H      -9.315294     -4.710971      3.079448
  H      -9.005571     -5.619837      0.916747
  H      -7.359284     -6.149191      1.219705
  H      -7.922197     -3.823205     -0.135217
  H      -6.448938     -4.011945      0.821347
  H      -9.036788     -2.829967      1.956490
  H      -7.650082     -1.884057      1.413950
  H      -6.168187     -2.822913      2.997783
  H      -7.588510     -2.330587      3.909252
  H      -4.308933     -0.994241      9.029941
  H      -3.893615      0.377593      7.957559
  H      -2.689757     -0.241849      9.129507
  H      -2.376312     -1.016562      6.803372
  H      -2.991678     -3.011499      8.863661
  H      -1.420768     -2.320656      8.482670
  H      -1.992125     -3.287683      6.024254
  H      -1.058547     -4.147323      7.223881
  H      -1.363586     -6.309171      7.419037
  H      -2.942447     -7.105473      7.435714
  H      -2.090620     -6.805136      9.717438
  H      -1.846378     -5.087507      9.473581
  H      -4.255160     -6.392330     10.440065
  H      -4.013415     -4.671317     10.171557
  H      -5.939892     -5.395475      8.834421
  H      -5.020879     -6.711527      8.115106
  H      -4.561743     -3.719123      7.765225
  H      -5.168126     -4.827587      6.538109
  N      -4.524701     -2.822005      4.822288
  N      -5.117756     -1.960756      5.743976
  H      -5.603734     -1.173694      5.283044
  H      -5.837478     -2.432950      6.342589
  H      -4.240745     -1.663099      6.459537
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.079831227971
  N      -3.489978     -3.781542      2.174428
  C      -3.439008     -4.825329      1.150158
  C      -2.921035     -6.129409      1.720204
  N      -3.712685     -6.459012      2.922097
  C      -5.004292     -7.090794      2.631466
  C      -5.975623     -6.649352      3.706500
  N      -5.959195     -5.184210      3.765869
  Mo     -4.153353     -4.376084      3.969247
  N      -3.136127     -5.399689      5.413790
  C      -2.174353     -6.327444      4.829655
  C      -2.925339     -7.257973      3.894973
  H      -1.666591     -6.934577      5.589700
  H      -1.378289     -5.802125      4.265133
  H      -3.631496     -7.851799      4.490412
  H      -2.249830     -7.947171      3.359435
  H      -6.974056     -7.039148      3.485604
  H      -5.670017     -7.087445      4.674153
  H      -5.355475     -6.738197      1.652236
  H      -4.893882     -8.188133      2.589491
  H      -2.824143     -4.538911      0.288858
  H      -4.462582     -4.981386      0.762185
  H      -1.878469     -5.994150      2.043991
  H      -2.955460     -6.955126      0.986275
  C       1.397103     -1.676808      2.569673
  N       0.162173     -0.964160      2.883276
  C      -0.691568     -1.668190      3.834547
  C      -1.477399     -2.866270      3.286289
  C      -2.498538     -2.640913      2.138877
  C      -1.739648     -2.561004      0.799534
  C      -2.586074     -2.138923     -0.407519
  C      -3.339678     -0.834928     -0.136551
  C      -4.156094     -0.958026      1.149627
  C      -3.250252     -1.305152      2.327575
  C     -10.342040     -6.095406      6.055708
  N      -9.005944     -6.564495      5.699257
  C      -7.935650     -5.650371      6.097040
  C      -7.816459     -4.383377      5.243768
  C      -7.303152     -4.493986      3.785045
  C      -8.364945     -5.223333      2.930059
  C      -8.058084     -5.289115      1.430725
  C      -7.494674     -3.957544      0.898160
  C      -7.862007     -2.819673      1.851243
  C      -7.166568     -3.046205      3.199511
  C      -3.534662     -0.473388      8.298855
  N      -3.109442     -1.489558      7.311247
  C      -2.406043     -2.634286      7.959723
  C      -2.102522     -3.761487      6.971143
  C      -3.039041     -5.022457      6.847094
  C      -2.401823     -6.157342      7.680656
  C      -2.475758     -5.906022      9.191093
  C      -3.925987     -5.665662      9.682415
  C      -4.914084     -5.720954      8.517475
  C      -4.487497     -4.779252      7.388233
  H       1.979321     -1.968587      3.470057
  H       2.032748     -1.049117      1.930307
  H       1.169578     -2.596125      2.008646
  H       0.385351     -0.046989      3.271904
  H      -0.107858     -2.053458      4.705188
  H      -1.411677     -0.937991      4.240408
  H      -0.794531     -3.678906      2.983266
  H      -1.993235     -3.236503      4.189196
  H      -1.209131     -3.508751      0.604814
  H      -0.952902     -1.805467      0.962518
  H      -1.932609     -2.033066     -1.288395
  H      -3.323018     -2.918312     -0.662336
  H      -3.984240     -0.579620     -0.992549
  H      -2.616012     -0.006963     -0.026428
  H      -4.701278     -0.022174      1.354999
  H      -4.915552     -1.745967      1.031219
  H      -3.815386     -1.352881      3.269893
  H      -2.497967     -0.505330      2.438408
  H     -10.443145     -5.816208      7.126691
  H     -10.607070     -5.211865      5.455452
  H     -11.078445     -6.878652      5.829081
  H      -8.839363     -7.468872      6.142669
  H      -8.052300     -5.319436      7.155552
  H      -6.987189     -6.203918      6.053065
  H      -7.126039     -3.719218      5.784739
  H      -8.780577     -3.847661      5.224367
  H      -8.610129     -6.207397      3.345098
  H      -9.291091     -4.642714      3.075595
  H      -8.993065     -5.540108      0.905074
  H      -7.361902     -6.112986      1.211064
  H      -7.854118     -3.762873     -0.123302
  H      -6.395704     -4.008643      0.841002
  H      -8.957613     -2.761866      1.966097
  H      -7.541500     -1.846673      1.446260
  H      -6.099777     -2.828980      3.051045
  H      -7.529246     -2.315584      3.941657
  H      -4.323128     -0.901114      8.932266
  H      -3.936659      0.404945      7.775462
  H      -2.702783     -0.153395      8.946401
  H      -2.443477     -1.050874      6.664629
  H      -3.027209     -2.957540      8.807137
  H      -1.462675     -2.260674      8.395133
  H      -2.048316     -3.307542      5.973850
  H      -1.084781     -4.126715      7.182134
  H      -1.345470     -6.277873      7.397663
  H      -2.907008     -7.106780      7.439196
  H      -2.034393     -6.770966      9.707806
  H      -1.832681     -5.049507      9.451374
  H      -4.203629     -6.402603     10.450609
  H      -4.003893     -4.678244     10.168982
  H      -5.927088     -5.450501      8.855561
  H      -4.988798     -6.752656      8.134600
  H      -4.591179     -3.749935      7.766499
  H      -5.186619     -4.877243      6.547807
  N      -4.524029     -2.832503      4.848635
  N      -5.170266     -2.037956      5.798937
  H      -5.629303     -1.228330      5.353108
  H      -5.920592     -2.543415      6.327121
  H      -4.317700     -1.750516      6.581984
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.082296348682
  N      -3.472722     -3.808384      2.172590
  C      -3.445192     -4.852159      1.150352
  C      -2.942893     -6.163235      1.720725
  N      -3.729579     -6.477185      2.928476
  C      -5.030269     -7.093433      2.650082
  C      -5.985497     -6.633957      3.732291
  N      -5.955444     -5.172390      3.777863
  Mo     -4.138063     -4.388026      3.964957
  N      -3.127043     -5.404569      5.414446
  C      -2.179854     -6.345122      4.831028
  C      -2.945862     -7.275043      3.903728
  H      -1.677817     -6.957460      5.591218
  H      -1.375702     -5.834697      4.261998
  H      -3.653283     -7.857564      4.508788
  H      -2.279807     -7.976953      3.372014
  H      -6.990452     -7.018154      3.525530
  H      -5.673292     -7.068131      4.700286
  H      -5.385716     -6.741950      1.672315
  H      -4.937720     -8.193264      2.612544
  H      -2.832065     -4.580825      0.285147
  H      -4.472879     -4.996818      0.768163
  H      -1.894777     -6.044366      2.033045
  H      -2.996189     -6.988220      0.986217
  C       1.401691     -1.665879      2.519520
  N       0.168386     -0.965775      2.863880
  C      -0.668289     -1.693592      3.811088
  C      -1.457293     -2.886827      3.253626
  C      -2.498518     -2.655553      2.125010
  C      -1.753463     -2.547634      0.777179
  C      -2.613116     -2.114736     -0.417263
  C      -3.376450     -0.822603     -0.121932
  C      -4.178787     -0.969754      1.170169
  C      -3.258065     -1.325807      2.333577
  C     -10.330533     -6.121720      6.000536
  N      -8.977231     -6.569241      5.685624
  C      -7.935684     -5.630433      6.100932
  C      -7.824490     -4.366290      5.241739
  C      -7.293822     -4.477981      3.787557
  C      -8.354250     -5.207811      2.930364
  C      -8.036403     -5.288175      1.434688
  C      -7.459196     -3.964328      0.897697
  C      -7.829148     -2.816119      1.836421
  C      -7.153883     -3.033231      3.195887
  C      -3.555431     -0.480621      8.390901
  N      -3.149010     -1.481705      7.381086
  C      -2.424834     -2.633235      7.993279
  C      -2.110862     -3.736497      6.977665
  C      -3.029649     -5.010514      6.844102
  C      -2.389040     -6.133108      7.692669
  C      -2.480748     -5.872726      9.200262
  C      -3.938317     -5.648232      9.675053
  C      -4.912583     -5.720610      8.499909
  C      -4.484071     -4.776610      7.374209
  H       1.992137     -1.980918      3.405677
  H       2.029449     -1.018752      1.892981
  H       1.170721     -2.569030      1.935628
  H       0.392473     -0.058824      3.274140
  H      -0.071823     -2.089513      4.667431
  H      -1.386919     -0.975745      4.238542
  H      -0.776415     -3.693401      2.931994
  H      -1.961153     -3.263657      4.160295
  H      -1.214412     -3.485301      0.563347
  H      -0.974582     -1.786144      0.944204
  H      -1.966963     -1.988522     -1.300145
  H      -3.344195     -2.895900     -0.679227
  H      -4.031732     -0.563404     -0.967769
  H      -2.659954      0.009985     -0.007874
  H      -4.724554     -0.039260      1.394331
  H      -4.936515     -1.759307      1.048706
  H      -3.812661     -1.385832      3.280516
  H      -2.510453     -0.523074      2.441986
  H     -10.464560     -5.828648      7.063418
  H     -10.596589     -5.253724      5.379857
  H     -11.044387     -6.922943      5.767799
  H      -8.806627     -7.465036      6.143748
  H      -8.083060     -5.295830      7.153595
  H      -6.975615     -6.163485      6.079911
  H      -7.151927     -3.689053      5.790003
  H      -8.795886     -3.845805      5.208239
  H      -8.605910     -6.187636      3.351144
  H      -9.276689     -4.619489      3.063396
  H      -8.967993     -5.538203      0.903503
  H      -7.342985     -6.116886      1.228446
  H      -7.807337     -3.774379     -0.127959
  H      -6.360497     -4.025412      0.852485
  H      -8.925023     -2.750481      1.936769
  H      -7.497031     -1.849818      1.426386
  H      -6.086353     -2.816393      3.063774
  H      -7.530249     -2.298099      3.926090
  H      -4.327759     -0.922033      9.034086
  H      -3.973052      0.400876      7.887252
  H      -2.710086     -0.165581      9.021951
  H      -2.504522     -1.032750      6.718053
  H      -3.036720     -2.985224      8.835242
  H      -1.485197     -2.254637      8.431102
  H      -2.075224     -3.263920      5.988679
  H      -1.086045     -4.087979      7.172543
  H      -1.329365     -6.245119      7.421403
  H      -2.882916     -7.088580      7.454040
  H      -2.034444     -6.728882      9.726287
  H      -1.852060     -5.006810      9.461451
  H      -4.215035     -6.385189     10.442691
  H      -4.033467     -4.660331     10.155894
  H      -5.931543     -5.461357      8.826502
  H      -4.969054     -6.753846      8.120265
  H      -4.601958     -3.748244      7.748910
  H      -5.171983     -4.883657      6.526178
  N      -4.477060     -2.824759      4.825136
  N      -5.117089     -2.045524      5.790491
  H      -5.547537     -1.212665      5.363006
  H      -5.879747     -2.542641      6.301006
  H      -4.232641     -1.793076      6.572075
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.083911607921
  N      -3.470206     -3.820712      2.185410
  C      -3.461061     -4.865453      1.161461
  C      -2.961357     -6.179871      1.733441
  N      -3.740056     -6.485101      2.951726
  C      -5.050993     -7.097469      2.686931
  C      -5.997275     -6.623673      3.776037
  N      -5.962256     -5.160548      3.800378
  Mo     -4.135601     -4.392678      3.977033
  N      -3.117161     -5.400572      5.430036
  C      -2.172486     -6.344821      4.844352
  C      -2.950272     -7.279308      3.927804
  H      -1.667250     -6.957806      5.603167
  H      -1.366940     -5.841136      4.269031
  H      -3.653343     -7.856306      4.543777
  H      -2.289898     -7.988131      3.397773
  H      -7.006024     -7.009935      3.585105
  H      -5.676152     -7.048198      4.746134
  H      -5.413349     -6.749802      1.710461
  H      -4.968391     -8.198711      2.654132
  H      -2.851788     -4.603208      0.290514
  H      -4.491810     -5.006923      0.785040
  H      -1.908168     -6.067557      2.031804
  H      -3.027597     -7.005514      0.999932
  C       1.399855     -1.656714      2.474234
  N       0.172677     -0.956006      2.840465
  C      -0.654271     -1.690409      3.789759
  C      -1.451954     -2.880704      3.234760
  C      -2.517059     -2.651750      2.122695
  C      -1.790829     -2.523544      0.763801
  C      -2.672984     -2.098937     -0.417057
  C      -3.453309     -0.821166     -0.107111
  C      -4.233568     -0.984488      1.196622
  C      -3.291387     -1.332407      2.345823
  C     -10.345140     -6.138590      5.907357
  N      -8.966748     -6.556694      5.670311
  C      -7.971647     -5.576248      6.103869
  C      -7.864392     -4.328638      5.219602
  C      -7.297239     -4.460861      3.778141
  C      -8.344687     -5.193730      2.905244
  C      -7.988418     -5.299642      1.419649
  C      -7.379061     -3.989392      0.880654
  C      -7.763070     -2.821965      1.788797
  C      -7.137766     -3.023714      3.173665
  C      -3.526015     -0.506185      8.431088
  N      -3.110119     -1.504127      7.425373
  C      -2.381662     -2.655778      8.029798
  C      -2.072416     -3.739676      6.995081
  C      -3.003902     -5.003493      6.858863
  C      -2.374887     -6.137145      7.704692
  C      -2.469102     -5.887286      9.213834
  C      -3.926082     -5.656542      9.685781
  C      -4.896924     -5.707491      8.506581
  C      -4.456026     -4.755172      7.393193
  H       1.996028     -1.989152      3.349879
  H       2.025536     -1.002000      1.853541
  H       1.159507     -2.548792      1.877368
  H       0.405880     -0.055106      3.258829
  H      -0.047030     -2.090886      4.635622
  H      -1.367089     -0.975488      4.229968
  H      -0.773191     -3.682935      2.898093
  H      -1.944178     -3.265037      4.147361
  H      -1.238890     -3.450254      0.536430
  H      -1.023552     -1.749939      0.925317
  H      -2.039629     -1.957576     -1.306809
  H      -3.394704     -2.890789     -0.673939
  H      -4.125750     -0.572145     -0.942469
  H      -2.749503      0.023188     -0.001848
  H      -4.785203     -0.060666      1.433093
  H      -4.986416     -1.782719      1.082972
  H      -3.832041     -1.401790      3.299939
  H      -2.552948     -0.520583      2.444088
  H     -10.535989     -5.811977      6.951466
  H     -10.606385     -5.301851      5.243324
  H     -11.024380     -6.968764      5.672771
  H      -8.794712     -7.433301      6.163680
  H      -8.172234     -5.222048      7.141037
  H      -6.995791     -6.079634      6.133141
  H      -7.219574     -3.624610      5.772199
  H      -8.845491     -3.829955      5.152302
  H      -8.614713     -6.165411      3.334882
  H      -9.263268     -4.593184      3.004089
  H      -8.907872     -5.546844      0.866415
  H      -7.299231     -6.139121      1.245328
  H      -7.694490     -3.809985     -0.157366
  H      -6.279384     -4.065052      0.869211
  H      -8.860796     -2.740648      1.851293
  H      -7.404980     -1.867169      1.374043
  H      -6.067048     -2.811424      3.079570
  H      -7.541193     -2.279368      3.879810
  H      -4.297808     -0.956509      9.070489
  H      -3.949480      0.370039      7.924020
  H      -2.683959     -0.184372      9.062386
  H      -2.473571     -1.054508      6.753507
  H      -2.995895     -3.023573      8.863097
  H      -1.444805     -2.279546      8.474525
  H      -2.046925     -3.251883      6.013191
  H      -1.047361     -4.096840      7.175110
  H      -1.315706     -6.258697      7.435157
  H      -2.878235     -7.086170      7.460423
  H      -2.031130     -6.751052      9.734279
  H      -1.835350     -5.028037      9.483772
  H      -4.211389     -6.399836     10.444016
  H      -4.014749     -4.673406     10.177414
  H      -5.914116     -5.442580      8.833579
  H      -4.960146     -6.735564      8.115365
  H      -4.563535     -3.731018      7.780031
  H      -5.141960     -4.845045      6.542175
  N      -4.462751     -2.815202      4.826250
  N      -5.129876     -2.064021      5.799756
  H      -5.538019     -1.215991      5.379852
  H      -5.912710     -2.566739      6.268632
  H      -4.248231     -1.813605      6.610144
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.085742833819
  N      -3.452458     -3.825430      2.204402
  C      -3.457292     -4.866637      1.175464
  C      -2.970813     -6.186601      1.749550
  N      -3.751052     -6.482688      2.971487
  C      -5.070479     -7.086738      2.710675
  C      -6.011399     -6.600954      3.803197
  N      -5.974149     -5.135970      3.815230
  Mo     -4.134123     -4.390800      3.989735
  N      -3.117791     -5.395234      5.444306
  C      -2.174492     -6.343380      4.859911
  C      -2.962681     -7.278448      3.949793
  H      -1.670628     -6.958407      5.619218
  H      -1.365198     -5.847274      4.282945
  H      -3.666290     -7.848621      4.571699
  H      -2.308210     -7.994734      3.422703
  H      -7.022634     -6.989091      3.626597
  H      -5.683452     -7.018953      4.773775
  H      -5.432577     -6.738109      1.735082
  H      -4.998347     -8.188791      2.678680
  H      -2.840425     -4.611309      0.305713
  H      -4.486662     -4.999165      0.793140
  H      -1.915210     -6.084834      2.043037
  H      -3.047118     -7.011306      1.015856
  C       1.419931     -1.685952      2.443534
  N       0.202401     -0.969300      2.813309
  C      -0.625758     -1.689157      3.773053
  C      -1.432715     -2.879041      3.230084
  C      -2.505242     -2.655053      2.120875
  C      -1.783760     -2.550296      0.756109
  C      -2.668946     -2.142292     -0.427481
  C      -3.439642     -0.854603     -0.136535
  C      -4.211695     -0.989150      1.175177
  C      -3.267776     -1.326771      2.326420
  C     -10.312597     -6.254998      5.822598
  N      -8.911790     -6.620504      5.633830
  C      -7.970057     -5.603785      6.101459
  C      -7.893310     -4.342711      5.233384
  C      -7.311201     -4.439868      3.794201
  C      -8.359130     -5.153794      2.901819
  C      -8.008206     -5.223977      1.412797
  C      -7.394712     -3.902467      0.906262
  C      -7.773806     -2.755615      1.841544
  C      -7.159118     -2.988085      3.226894
  C      -3.558793     -0.497611      8.410354
  N      -3.148619     -1.509988      7.419233
  C      -2.392163     -2.641026      8.027019
  C      -2.081097     -3.716948      6.987400
  C      -3.000207     -4.990029      6.868584
  C      -2.356974     -6.116340      7.715029
  C      -2.457764     -5.872760      9.224610
  C      -3.919504     -5.667840      9.693498
  C      -4.886938     -5.722861      8.510822
  C      -4.455004     -4.755741      7.407198
  H       2.014781     -2.025518      3.317423
  H       2.051933     -1.038868      1.820980
  H       1.166934     -2.575046      1.847209
  H       0.450624     -0.068567      3.223956
  H      -0.016181     -2.085511      4.618610
  H      -1.331983     -0.965594      4.209797
  H      -0.757267     -3.684552      2.894942
  H      -1.927522     -3.262368      4.143349
  H      -1.237433     -3.483277      0.540306
  H      -1.012974     -1.777236      0.902484
  H      -2.037920     -2.019507     -1.321749
  H      -3.396208     -2.935323     -0.667551
  H      -4.117126     -0.618469     -0.971787
  H      -2.730339     -0.012402     -0.052018
  H      -4.751824     -0.055642      1.400279
  H      -4.974230     -1.780554      1.078364
  H      -3.805846     -1.375318      3.282662
  H      -2.520594     -0.520641      2.406984
  H     -10.550067     -5.929836      6.857537
  H     -10.583823     -5.433150      5.143893
  H     -10.950938     -7.112676      5.572080
  H      -8.724262     -7.490750      6.133056
  H      -8.212690     -5.268353      7.136093
  H      -6.974623     -6.067102      6.150569
  H      -7.277515     -3.625010      5.803042
  H      -8.889050     -3.874088      5.163559
  H      -8.626530     -6.136299      3.309346
  H      -9.276390     -4.553627      3.014581
  H      -8.930340     -5.453641      0.856276
  H      -7.323135     -6.061222      1.214835
  H      -7.710203     -3.695147     -0.126675
  H      -6.295992     -3.984096      0.892067
  H      -8.871742     -2.670396      1.900279
  H      -7.410169     -1.793428      1.449512
  H      -6.089456     -2.765972      3.154456
  H      -7.580779     -2.265827      3.945355
  H      -4.308194     -0.946325      9.078127
  H      -4.008684      0.359153      7.892900
  H      -2.707071     -0.148026      9.012799
  H      -2.534771     -1.068655      6.720473
  H      -2.993123     -3.019727      8.864931
  H      -1.459094     -2.244800      8.461624
  H      -2.084481     -3.225713      6.006199
  H      -1.048017     -4.059921      7.146286
  H      -1.295917     -6.225190      7.445617
  H      -2.848787     -7.071088      7.469710
  H      -2.007402     -6.731749      9.742526
  H      -1.838589     -5.004460      9.499252
  H      -4.195784     -6.421484     10.444961
  H      -4.024100     -4.689904     10.192620
  H      -5.907968     -5.473649      8.838209
  H      -4.934777     -6.748318      8.110799
  H      -4.573224     -3.737660      7.804049
  H      -5.138589     -4.845082      6.554182
  N      -4.451036     -2.801975      4.835891
  N      -5.138646     -2.081541      5.823917
  H      -5.536762     -1.222204      5.415769
  H      -5.927009     -2.597093      6.264110
  H      -4.255401     -1.816636      6.654518
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.087195829712
  N      -3.433875     -3.829612      2.228813
  C      -3.453309     -4.864881      1.192780
  C      -2.983343     -6.191860      1.763536
  N      -3.762353     -6.478814      2.988278
  C      -5.087868     -7.071113      2.729886
  C      -6.022352     -6.577180      3.824497
  N      -5.984726     -5.109748      3.836758
  Mo     -4.130707     -4.389326      4.006696
  N      -3.112553     -5.394280      5.454834
  C      -2.177603     -6.352672      4.870127
  C      -2.978090     -7.281660      3.963628
  H      -1.679256     -6.972659      5.629022
  H      -1.363341     -5.866874      4.293755
  H      -3.684664     -7.843947      4.588675
  H      -2.333298     -8.005345      3.435190
  H      -7.035038     -6.963895      3.657962
  H      -5.690429     -6.994944      4.792753
  H      -5.447542     -6.717138      1.755620
  H      -5.025115     -8.173232      2.695000
  H      -2.828425     -4.614721      0.327111
  H      -4.481345     -4.983591      0.803789
  H      -1.925923     -6.103746      2.052930
  H      -3.072492     -7.014542      1.029680
  C       1.418347     -1.694521      2.389834
  N       0.207086     -0.969496      2.764237
  C      -0.608934     -1.674275      3.747914
  C      -1.415135     -2.871407      3.224497
  C      -2.496026     -2.657325      2.122427
  C      -1.785901     -2.567878      0.750524
  C      -2.679581     -2.168395     -0.429258
  C      -3.442625     -0.874875     -0.143442
  C      -4.200883     -0.993049      1.177775
  C      -3.248882     -1.325443      2.323773
  C     -10.304880     -6.313438      5.757431
  N      -8.889632     -6.646776      5.623201
  C      -7.991009     -5.600257      6.108761
  C      -7.927424     -4.341388      5.237156
  C      -7.322884     -4.421759      3.805134
  C      -8.354836     -5.133392      2.890620
  C      -7.981206     -5.190148      1.406602
  C      -7.362019     -3.863373      0.922519
  C      -7.760628     -2.725425      1.859660
  C      -7.176344     -2.963743      3.257532
  C      -3.568498     -0.476831      8.401570
  N      -3.167339     -1.500930      7.419061
  C      -2.406457     -2.629330      8.027542
  C      -2.093440     -3.703699      6.984518
  C      -2.997396     -4.986139      6.877286
  C      -2.339394     -6.103826      7.722227
  C      -2.448970     -5.868484      9.232242
  C      -3.916891     -5.694453      9.695926
  C      -4.878751     -5.753723      8.507956
  C      -4.454882     -4.768581      7.417705
  H       2.021029     -2.026727      3.261339
  H       2.046217     -1.055951      1.754515
  H       1.157173     -2.588785      1.805009
  H       0.465226     -0.062977      3.155901
  H       0.010324     -2.057231      4.592574
  H      -1.312515     -0.944969      4.180566
  H      -0.739700     -3.676752      2.889909
  H      -1.911090     -3.256375      4.136219
  H      -1.243964     -3.504305      0.539080
  H      -1.012252     -1.794922      0.884249
  H      -2.054942     -2.056143     -1.329465
  H      -3.411458     -2.960975     -0.656140
  H      -4.129169     -0.645844     -0.973178
  H      -2.729525     -0.034503     -0.075561
  H      -4.732947     -0.054334      1.400754
  H      -4.968840     -1.779604      1.095386
  H      -3.780115     -1.361595      3.284456
  H      -2.493932     -0.524656      2.389771
  H     -10.584150     -5.970855      6.775959
  H     -10.574061     -5.514965      5.050756
  H     -10.912737     -7.192931      5.506859
  H      -8.699442     -7.504162      6.143115
  H      -8.273435     -5.265174      7.133404
  H      -6.984609     -6.033825      6.189294
  H      -7.339135     -3.609800      5.817095
  H      -8.931966     -3.894835      5.152790
  H      -8.619500     -6.121445      3.285818
  H      -9.275118     -4.536321      2.994099
  H      -8.894304     -5.416213      0.834039
  H      -7.291439     -6.024071      1.211400
  H      -7.659883     -3.646834     -0.113732
  H      -6.263749     -3.944762      0.926854
  H      -8.859805     -2.643406      1.896314
  H      -7.392702     -1.759543      1.480973
  H      -6.106552     -2.726224      3.218899
  H      -7.630613     -2.256867      3.971050
  H      -4.311024     -0.915264      9.082041
  H      -4.023230      0.373908      7.878353
  H      -2.710368     -0.120896      8.990377
  H      -2.558909     -1.071954      6.709162
  H      -3.005427     -3.011695      8.864750
  H      -1.477205     -2.224489      8.461259
  H      -2.119897     -3.211056      6.003707
  H      -1.054937     -4.037027      7.127171
  H      -1.276405     -6.196284      7.454238
  H      -2.816202     -7.064892      7.472891
  H      -1.983840     -6.721385      9.747101
  H      -1.847462     -4.989989      9.513497
  H      -4.183106     -6.460162     10.438693
  H      -4.041310     -4.723294     10.203638
  H      -5.904369     -5.522216      8.833871
  H      -4.909461     -6.775734      8.097333
  H      -4.583837     -3.757140      7.827877
  H      -5.136397     -4.854744      6.561420
  N      -4.433757     -2.795872      4.852913
  N      -5.136729     -2.120897      5.865042
  H      -5.523992     -1.243524      5.488289
  H      -5.926039     -2.657476      6.272895
  H      -4.239325     -1.859994      6.717709
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.088519229143
  N      -3.403301     -3.846399      2.246579
  C      -3.436921     -4.881030      1.206325
  C      -2.990517     -6.214853      1.779667
  N      -3.772482     -6.486138      3.006136
  C      -5.104745     -7.064247      2.747877
  C      -6.035208     -6.556810      3.839437
  N      -5.997434     -5.084639      3.849572
  Mo     -4.127419     -4.391844      4.016455
  N      -3.106339     -5.396771      5.459975
  C      -2.183586     -6.374175      4.880091
  C      -2.997779     -7.296851      3.981493
  H      -1.693372     -6.996150      5.641792
  H      -1.363455     -5.903444      4.302349
  H      -3.711003     -7.845806      4.610342
  H      -2.365323     -8.031932      3.454042
  H      -7.049436     -6.941006      3.682975
  H      -5.701602     -6.970931      4.807873
  H      -5.457038     -6.707079      1.772159
  H      -5.052326     -8.166515      2.714176
  H      -2.800394     -4.641778      0.347638
  H      -4.462456     -4.982350      0.806739
  H      -1.932266     -6.142659      2.069020
  H      -3.093100     -7.038615      1.049479
  C       1.419762     -1.676546      2.350459
  N       0.206217     -0.954462      2.723620
  C      -0.596725     -1.651389      3.725482
  C      -1.389818     -2.860495      3.216729
  C      -2.477589     -2.665679      2.117402
  C      -1.775148     -2.580175      0.741020
  C      -2.675127     -2.187206     -0.436586
  C      -3.440609     -0.894648     -0.150921
  C      -4.190712     -1.009645      1.175153
  C      -3.232537     -1.336735      2.317339
  C     -10.298999     -6.354969      5.716651
  N      -8.875741     -6.667432      5.616884
  C      -8.005383     -5.603039      6.114829
  C      -7.952150     -4.343290      5.244963
  C      -7.337145     -4.404482      3.815764
  C      -8.358027     -5.109117      2.882075
  C      -7.968780     -5.147165      1.401696
  C      -7.341914     -3.815760      0.942875
  C      -7.753668     -2.688117      1.886404
  C      -7.195332     -2.938403      3.293117
  C      -3.594242     -0.476941      8.399155
  N      -3.191713     -1.506664      7.422879
  C      -2.412008     -2.626109      8.026871
  C      -2.097917     -3.696761      6.977540
  C      -2.990613     -4.984842      6.882201
  C      -2.323005     -6.094132      7.729219
  C      -2.441186     -5.861712      9.238774
  C      -3.914599     -5.712510      9.695595
  C      -4.870290     -5.774759      8.501993
  C      -4.449052     -4.775791      7.423981
  H       2.028501     -1.996956      3.222348
  H       2.041232     -1.040321      1.706531
  H       1.162006     -2.577666      1.774711
  H       0.463011     -0.040756      3.098963
  H       0.030883     -2.016599      4.572068
  H      -1.304931     -0.922060      4.151124
  H      -0.708021     -3.661803      2.885501
  H      -1.889065     -3.249007      4.122945
  H      -1.228483     -3.514047      0.531684
  H      -1.005221     -1.802130      0.869406
  H      -2.053939     -2.075613     -1.339422
  H      -3.405477     -2.981977     -0.659353
  H      -4.133671     -0.671366     -0.976733
  H      -2.729565     -0.052034     -0.090853
  H      -4.723027     -0.071083      1.398871
  H      -4.957645     -1.796217      1.099162
  H      -3.760022     -1.368905      3.280963
  H      -2.476364     -0.536324      2.375228
  H     -10.603975     -5.999236      6.723129
  H     -10.566927     -5.573896      4.990469
  H     -10.887402     -7.248614      5.469757
  H      -8.685108     -7.516741      6.149971
  H      -8.312522     -5.271267      7.133477
  H      -6.992526     -6.017078      6.213925
  H      -7.380808     -3.604563      5.832590
  H      -8.962620     -3.911197      5.156171
  H      -8.619165     -6.103733      3.262151
  H      -9.280204     -4.514733      2.983031
  H      -8.876097     -5.363827      0.816437
  H      -7.278426     -5.979510      1.202272
  H      -7.624574     -3.585975     -0.094804
  H      -6.244521     -3.900749      0.961889
  H      -8.853340     -2.606252      1.905768
  H      -7.381081     -1.718236      1.522488
  H      -6.126529     -2.686313      3.285562
  H      -7.678207     -2.249581      4.005277
  H      -4.323862     -0.914500      9.092266
  H      -4.064656      0.363295      7.872720
  H      -2.733033     -0.105893      8.973386
  H      -2.594935     -1.082500      6.700809
  H      -3.001325     -3.016272      8.867029
  H      -1.487366     -2.205557      8.454342
  H      -2.148244     -3.202716      5.997614
  H      -1.054912     -4.022765      7.102772
  H      -1.258682     -6.174959      7.463539
  H      -2.788160     -7.060533      7.479027
  H      -1.964161     -6.707738      9.754142
  H      -1.854796     -4.974218      9.524029
  H      -4.173821     -6.487379     10.431256
  H      -4.055773     -4.746800     10.209326
  H      -5.899492     -5.555473      8.825059
  H      -4.888889     -6.793698      8.082480
  H      -4.582212     -3.769659      7.846875
  H      -5.130348     -4.854850      6.565448
  N      -4.415623     -2.786634      4.845835
  N      -5.141060     -2.153592      5.870843
  H      -5.530730     -1.269541      5.514711
  H      -5.920608     -2.717477      6.255069
  H      -4.227905     -1.862277      6.742206
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.089815963350
  N      -3.377041     -3.855125      2.260365
  C      -3.423953     -4.891606      1.218430
  C      -2.999734     -6.230590      1.794804
  N      -3.781992     -6.486901      3.024172
  C      -5.120365     -7.053028      2.770046
  C      -6.047110     -6.534170      3.857950
  N      -6.014254     -5.057302      3.863763
  Mo     -4.129923     -4.384681      4.025270
  N      -3.095119     -5.389516      5.459526
  C      -2.185141     -6.385903      4.885795
  C      -3.013332     -7.303670      3.997573
  H      -1.700728     -7.006390      5.651487
  H      -1.362368     -5.926972      4.303909
  H      -3.731237     -7.840186      4.631981
  H      -2.393026     -8.048526      3.469240
  H      -7.061988     -6.918728      3.711590
  H      -5.710211     -6.940620      4.828567
  H      -5.466761     -6.695674      1.791989
  H      -5.075928     -8.155577      2.740564
  H      -2.776365     -4.661934      0.366274
  H      -4.447914     -4.974499      0.810334
  H      -1.940535     -6.171787      2.083877
  H      -3.115440     -7.056758      1.069777
  C       1.426654     -1.632649      2.340447
  N       0.204799     -0.917430      2.699658
  C      -0.596900     -1.609440      3.706799
  C      -1.371185     -2.832217      3.207063
  C      -2.460450     -2.666823      2.102205
  C      -1.762285     -2.602492      0.723483
  C      -2.666859     -2.237884     -0.459987
  C      -3.441347     -0.945331     -0.196353
  C      -4.188735     -1.040682      1.132861
  C      -3.226692     -1.340773      2.279292
  C     -10.303220     -6.382022      5.683506
  N      -8.874699     -6.677202      5.600728
  C      -8.023870     -5.604512      6.115668
  C      -7.979546     -4.340527      5.253498
  C      -7.357803     -4.385659      3.827444
  C      -8.368235     -5.087164      2.880649
  C      -7.961185     -5.114861      1.405014
  C      -7.323319     -3.783172      0.964768
  C      -7.750259     -2.658474      1.905467
  C      -7.219562     -2.913221      3.322298
  C      -3.596222     -0.483791      8.434766
  N      -3.188136     -1.506750      7.452666
  C      -2.405146     -2.632562      8.046304
  C      -2.092248     -3.692962      6.984612
  C      -2.979707     -4.983482      6.886411
  C      -2.308831     -6.093406      7.728660
  C      -2.437564     -5.873813      9.239042
  C      -3.915994     -5.747321      9.687296
  C      -4.863217     -5.800084      8.486203
  C      -4.438810     -4.782287      7.427476
  H       2.032123     -1.940800      3.218969
  H       2.047288     -0.996347      1.695727
  H       1.181079     -2.540506      1.769908
  H       0.452389      0.003136      3.064068
  H       0.030415     -1.956144      4.561593
  H      -1.313795     -0.881466      4.118916
  H      -0.678308     -3.628671      2.886406
  H      -1.876845     -3.223054      4.105308
  H      -1.206253     -3.534540      0.531841
  H      -0.999852     -1.814872      0.837000
  H      -2.047637     -2.138164     -1.365615
  H      -3.391657     -3.041560     -0.668496
  H      -4.137847     -0.742262     -1.024508
  H      -2.736191     -0.096801     -0.153480
  H      -4.728054     -0.102231      1.340286
  H      -4.949943     -1.833026      1.072029
  H      -3.753260     -1.358511      3.243970
  H      -2.476032     -0.534761      2.320120
  H     -10.623706     -6.027136      6.685575
  H     -10.573346     -5.607022      4.951783
  H     -10.877379     -7.283901      5.433184
  H      -8.681759     -7.525575      6.134734
  H      -8.346658     -5.282011      7.132532
  H      -7.006470     -6.005617      6.224069
  H      -7.418967     -3.598045      5.846517
  H      -8.994722     -3.919217      5.163723
  H      -8.628371     -6.085854      3.250255
  H      -9.292851     -4.495731      2.975729
  H      -8.861917     -5.323301      0.806689
  H      -7.271830     -5.948305      1.207275
  H      -7.586614     -3.547812     -0.076794
  H      -6.226846     -3.872221      1.003202
  H      -8.850034     -2.576125      1.905734
  H      -7.372353     -1.687160      1.550775
  H      -6.153996     -2.646786      3.343254
  H      -7.728955     -2.237972      4.028726
  H      -4.325118     -0.926972      9.124095
  H      -4.068801      0.357538      7.912367
  H      -2.736105     -0.114202      9.010782
  H      -2.590919     -1.078053      6.733267
  H      -2.993766     -3.030703      8.883061
  H      -1.483251     -2.210232      8.476591
  H      -2.155614     -3.192261      6.008753
  H      -1.047275     -4.016438      7.098141
  H      -1.243114     -6.165151      7.466357
  H      -2.765888     -7.061480      7.470405
  H      -1.952809     -6.717645      9.750753
  H      -1.863741     -4.981605      9.535284
  H      -4.172213     -6.535568     10.409653
  H      -4.071194     -4.790629     10.213751
  H      -5.895634     -5.590592      8.805493
  H      -4.874433     -6.812562      8.050931
  H      -4.572083     -3.784136      7.869677
  H      -5.119700     -4.844571      6.566375
  N      -4.408374     -2.765944      4.837423
  N      -5.139434     -2.165930      5.879886
  H      -5.521134     -1.266684      5.556814
  H      -5.919008     -2.744966      6.237301
  H      -4.196177     -1.880801      6.775451
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.091150970265
  N      -3.353380     -3.863372      2.283005
  C      -3.411783     -4.899870      1.238789
  C      -3.011387     -6.245645      1.812514
  N      -3.794009     -6.492420      3.042376
  C      -5.138617     -7.044148      2.791383
  C      -6.061302     -6.518106      3.875783
  N      -6.034045     -5.037487      3.880333
  Mo     -4.138623     -4.380405      4.041056
  N      -3.082663     -5.393438      5.455176
  C      -2.188897     -6.408775      4.887315
  C      -3.031319     -7.318758      4.009576
  H      -1.708888     -7.026369      5.657063
  H      -1.366121     -5.958765      4.298685
  H      -3.753007     -7.844712      4.649277
  H      -2.424014     -8.071554      3.476793
  H      -7.077077     -6.901958      3.734408
  H      -5.723210     -6.918589      4.849215
  H      -5.479122     -6.684838      1.811164
  H      -5.103668     -8.147341      2.764433
  H      -2.752970     -4.676732      0.394572
  H      -4.434877     -4.960382      0.822982
  H      -1.951347     -6.201666      2.102741
  H      -3.140092     -7.071080      1.088961
  C       1.423189     -1.571743      2.330548
  N       0.192703     -0.866014      2.678623
  C      -0.605033     -1.554367      3.692195
  C      -1.358802     -2.792747      3.204436
  C      -2.452034     -2.660882      2.098554
  C      -1.759144     -2.600277      0.718671
  C      -2.668048     -2.257539     -0.468753
  C      -3.464731     -0.976082     -0.214589
  C      -4.213380     -1.075574      1.113945
  C      -3.246184     -1.347796      2.263526
  C     -10.331504     -6.363295      5.675174
  N      -8.898964     -6.646344      5.611764
  C      -8.063244     -5.559801      6.124602
  C      -8.017264     -4.309165      5.244331
  C      -7.379288     -4.369582      3.826161
  C      -8.373646     -5.077275      2.869492
  C      -7.929123     -5.125230      1.404842
  C      -7.264039     -3.807040      0.965933
  C      -7.710916     -2.663723      1.875245
  C      -7.226828     -2.901068      3.311867
  C      -3.593298     -0.509409      8.452072
  N      -3.171356     -1.523729      7.464235
  C      -2.387085     -2.654251      8.055451
  C      -2.076356     -3.707922      6.988451
  C      -2.963388     -4.998465      6.888434
  C      -2.289765     -6.110263      7.724519
  C      -2.422519     -5.900077      9.235743
  C      -3.903226     -5.790488      9.681289
  C      -4.847237     -5.832898      8.477328
  C      -4.420479     -4.800377      7.433758
  H       2.028916     -1.864243      3.214207
  H       2.039203     -0.935248      1.681453
  H       1.190123     -2.488193      1.768364
  H       0.429478      0.062386      3.030101
  H       0.024737     -1.881578      4.553278
  H      -1.330580     -0.829511      4.093101
  H      -0.652422     -3.580397      2.890211
  H      -1.866786     -3.190185      4.095285
  H      -1.185130     -3.523413      0.536342
  H      -1.010629     -1.798532      0.825654
  H      -2.049481     -2.153510     -1.374376
  H      -3.379698     -3.073236     -0.675031
  H      -4.163032     -0.790254     -1.045404
  H      -2.774395     -0.115162     -0.176413
  H      -4.772726     -0.146933      1.312640
  H      -4.958377     -1.884008      1.057580
  H      -3.772451     -1.367231      3.228541
  H      -2.512519     -0.526517      2.295954
  H     -10.665742     -5.995216      6.668186
  H     -10.602481     -5.603516      4.927958
  H     -10.894066     -7.275125      5.434601
  H      -8.705077     -7.485317      6.160537
  H      -8.401458     -5.225917      7.132703
  H      -7.044250     -5.951145      6.252769
  H      -7.467622     -3.552323      5.829424
  H      -9.034618     -3.895949      5.138296
  H      -8.646391     -6.070991      3.242904
  H      -9.298412     -4.482098      2.936944
  H      -8.816051     -5.330135      0.784805
  H      -7.244663     -5.968884      1.234794
  H      -7.491363     -3.586053     -0.087313
  H      -6.169619     -3.905827      1.041175
  H      -8.809522     -2.573419      1.841389
  H      -7.316228     -1.700568      1.516400
  H      -6.163864     -2.629695      3.365004
  H      -7.760719     -2.221068      3.995062
  H      -4.322050     -0.962339      9.135395
  H      -4.068230      0.331853      7.932089
  H      -2.736938     -0.140228      9.032625
  H      -2.569506     -1.085793      6.753769
  H      -2.977574     -3.053419      8.890434
  H      -1.467329     -2.229874      8.486616
  H      -2.145992     -3.205573      6.014216
  H      -1.030450     -4.029882      7.096250
  H      -1.223813     -6.176843      7.461278
  H      -2.742979     -7.079072      7.462362
  H      -1.930882     -6.741905      9.744198
  H      -1.857202     -5.004561      9.538822
  H      -4.155727     -6.589532     10.393103
  H      -4.066850     -4.841338     10.218889
  H      -5.880789     -5.628391      8.796405
  H      -4.858145     -6.839448      8.028292
  H      -4.548006     -3.809325      7.894148
  H      -5.106037     -4.843762      6.575292
  N      -4.409963     -2.746766      4.835902
  N      -5.128188     -2.165005      5.899373
  H      -5.517279     -1.260395      5.602790
  H      -5.899007     -2.756440      6.253698
  H      -4.133721     -1.872209      6.810324
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.092019445339
  N      -3.338161     -3.879309      2.293478
  C      -3.383349     -4.917518      1.254871
  C      -2.990738     -6.258456      1.838758
  N      -3.783157     -6.501151      3.061606
  C      -5.129444     -7.045650      2.798290
  C      -6.063249     -6.515854      3.872469
  N      -6.045714     -5.034989      3.876924
  Mo     -4.152130     -4.378905      4.044316
  N      -3.083699     -5.385230      5.450756
  C      -2.195601     -6.413602      4.902045
  C      -3.035351     -7.328746      4.035769
  H      -1.720949     -7.018072      5.685574
  H      -1.370814     -5.972631      4.308708
  H      -3.764201     -7.844544      4.675992
  H      -2.431802     -8.088980      3.509649
  H      -7.077706     -6.901085      3.724975
  H      -5.734413     -6.911507      4.850870
  H      -5.456344     -6.686489      1.813472
  H      -5.099313     -8.149407      2.773321
  H      -2.710314     -4.694876      0.421381
  H      -4.398308     -4.975886      0.822680
  H      -1.934450     -6.214233      2.138686
  H      -3.113854     -7.086891      1.120008
  C       1.408251     -1.545018      2.317857
  N       0.171440     -0.840384      2.643521
  C      -0.623764     -1.511111      3.676434
  C      -1.361492     -2.767664      3.205295
  C      -2.454443     -2.661529      2.095450
  C      -1.758721     -2.607918      0.717692
  C      -2.663254     -2.282863     -0.477784
  C      -3.481956     -1.011566     -0.237961
  C      -4.237865     -1.115314      1.084058
  C      -3.273951     -1.359722      2.242846
  C     -10.330012     -6.387871      5.669204
  N      -8.903881     -6.663545      5.582245
  C      -8.065500     -5.585811      6.100351
  C      -8.027349     -4.323231      5.237323
  C      -7.391844     -4.367191      3.819205
  C      -8.381491     -5.068779      2.854073
  C      -7.937835     -5.097308      1.388479
  C      -7.267625     -3.776582      0.965114
  C      -7.718140     -2.642770      1.881604
  C      -7.244427     -2.893280      3.319359
  C      -3.533902     -0.526877      8.515578
  N      -3.114798     -1.525366      7.506401
  C      -2.342172     -2.674317      8.073153
  C      -2.064660     -3.718237      6.990240
  C      -2.972725     -4.993479      6.885779
  C      -2.314133     -6.109748      7.725404
  C      -2.455203     -5.894563      9.235513
  C      -3.936976     -5.781763      9.669434
  C      -4.870469     -5.812113      8.457057
  C      -4.425179     -4.778654      7.424688
  H       2.016075     -1.805683      3.209855
  H       2.020205     -0.924118      1.650555
  H       1.183631     -2.479132      1.783256
  H       0.402384      0.101993      2.963630
  H       0.007833     -1.815236      4.546311
  H      -1.356636     -0.784706      4.062672
  H      -0.643749     -3.548232      2.900773
  H      -1.874262     -3.168530      4.095322
  H      -1.170014     -3.525355      0.549112
  H      -1.020811     -1.796283      0.820173
  H      -2.040282     -2.175705     -1.378694
  H      -3.361086     -3.108657     -0.684798
  H      -4.176444     -0.839775     -1.074602
  H      -2.805903     -0.140688     -0.201057
  H      -4.820296     -0.197783      1.268077
  H      -4.962914     -1.940613      1.029823
  H      -3.804132     -1.381544      3.204411
  H      -2.556551     -0.524000      2.271516
  H     -10.652479     -6.041829      6.667021
  H     -10.606926     -5.617159      4.942104
  H     -10.895261     -7.293468      5.423185
  H      -8.706271     -7.510852      6.112602
  H      -8.394108     -5.270483      7.113595
  H      -7.048063     -5.976843      6.214034
  H      -7.478457     -3.569086      5.826500
  H      -9.046088     -3.912921      5.138851
  H      -8.653195     -6.067952      3.214557
  H      -9.308998     -4.479638      2.929965
  H      -8.825939     -5.289791      0.767201
  H      -7.259868     -5.941964      1.205267
  H      -7.488142     -3.545749     -0.087046
  H      -6.174287     -3.875457      1.044585
  H      -8.816355     -2.553460      1.841759
  H      -7.322861     -1.675942      1.534332
  H      -6.184431     -2.610848      3.386628
  H      -7.791139     -2.225842      4.004970
  H      -4.261851     -0.986143      9.190171
  H      -4.007668      0.324112      8.015614
  H      -2.674637     -0.173496      9.100622
  H      -2.509622     -1.080276      6.809483
  H      -2.928895     -3.071977      8.910203
  H      -1.412901     -2.268015      8.496724
  H      -2.132514     -3.208661      6.020284
  H      -1.024630     -4.058048      7.086288
  H      -1.248687     -6.184327      7.470121
  H      -2.771533     -7.076253      7.461881
  H      -1.968052     -6.735090      9.749833
  H      -1.890336     -4.999930      9.541521
  H      -4.197256     -6.583405     10.373874
  H      -4.100713     -4.835630     10.211253
  H      -5.904232     -5.600762      8.765073
  H      -4.886963     -6.815686      8.002539
  H      -4.536450     -3.789762      7.894315
  H      -5.110638     -4.801516      6.565175
  N      -4.385834     -2.729244      4.839650
  N      -5.079075     -2.149442      5.908961
  H      -5.439285     -1.208902      5.610109
  H      -5.885860     -2.740928      6.243936
  H      -4.045392     -1.873795      6.872555
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.091324868615
  N      -3.348377     -3.876301      2.320714
  C      -3.376842     -4.907834      1.285298
  C      -2.979452     -6.243381      1.870632
  N      -3.775289     -6.497288      3.083115
  C      -5.119159     -7.042257      2.806686
  C      -6.073106     -6.517806      3.868573
  N      -6.073042     -5.042596      3.869653
  Mo     -4.196136     -4.371578      4.053609
  N      -3.102374     -5.370455      5.446330
  C      -2.211478     -6.392767      4.914095
  C      -3.035344     -7.319153      4.058235
  H      -1.732610     -6.978928      5.707965
  H      -1.392814     -5.948946      4.314322
  H      -3.762041     -7.837265      4.697468
  H      -2.425382     -8.075999      3.537162
  H      -7.082910     -6.911446      3.706384
  H      -5.755606     -6.907215      4.853363
  H      -5.435299     -6.687048      1.817554
  H      -5.090129     -8.146633      2.783802
  H      -2.692585     -4.678411      0.461402
  H      -4.383882     -4.968979      0.839473
  H      -1.927103     -6.192862      2.178438
  H      -3.090956     -7.068086      1.146034
  C       1.373974     -1.522599      2.331862
  N       0.134579     -0.810351      2.632054
  C      -0.666928     -1.458407      3.677600
  C      -1.394958     -2.730661      3.226041
  C      -2.480806     -2.648891      2.113726
  C      -1.775194     -2.609506      0.742131
  C      -2.667738     -2.311862     -0.467178
  C      -3.506522     -1.049691     -0.253859
  C      -4.274175     -1.147351      1.060819
  C      -3.319977     -1.356301      2.234221
  C     -10.358373     -6.396208      5.603358
  N      -8.909432     -6.664195      5.558283
  C      -8.089801     -5.556711      6.083341
  C      -8.062520     -4.303183      5.200089
  C      -7.417559     -4.371810      3.789247
  C      -8.399639     -5.080313      2.822700
  C      -7.945023     -5.126207      1.358814
  C      -7.262308     -3.815888      0.924589
  C      -7.719013     -2.669433      1.821550
  C      -7.264545     -2.906717      3.270715
  C      -3.371743     -0.524618      8.600105
  N      -2.997696     -1.518921      7.556970
  C      -2.254756     -2.703358      8.087083
  C      -2.040068     -3.734001      6.982966
  C      -2.981611     -4.988057      6.882217
  C      -2.329728     -6.117390      7.714022
  C      -2.459660     -5.908124      9.226443
  C      -3.937172     -5.787518      9.669890
  C      -4.877020     -5.795004      8.461745
  C      -4.424826     -4.756107      7.436289
  H       1.978316     -1.758017      3.233658
  H       1.989515     -0.920545      1.651132
  H       1.151911     -2.471260      1.822204
  H       0.365010      0.142410      2.923619
  H      -0.037904     -1.742849      4.556631
  H      -1.405486     -0.728107      4.047800
  H      -0.666680     -3.505082      2.932663
  H      -1.906534     -3.130062      4.117117
  H      -1.173452     -3.522547      0.593880
  H      -1.047230     -1.788475      0.838404
  H      -2.036681     -2.208901     -1.361667
  H      -3.351975     -3.149124     -0.671270
  H      -4.192854     -0.899242     -1.101030
  H      -2.844702     -0.168183     -0.222103
  H      -4.876222     -0.238274      1.222511
  H      -4.981973     -1.988971      1.013191
  H      -3.856281     -1.374084      3.190525
  H      -2.618381     -0.506003      2.257287
  H     -10.708295     -6.018939      6.602806
  H     -10.649052     -5.637326      4.842912
  H     -10.903170     -7.329272      5.354739
  H      -8.697069     -7.505284      6.113897
  H      -8.436124     -5.224145      7.093261
  H      -7.057953     -5.937603      6.221448
  H      -7.521382     -3.528499      5.782633
  H      -9.086436     -3.901549      5.082645
  H      -8.680677     -6.074462      3.192002
  H      -9.329073     -4.488766      2.884730
  H      -8.830681     -5.316249      0.732350
  H      -7.272968     -5.979114      1.188541
  H      -7.469657     -3.597713     -0.133782
  H      -6.169418     -3.916028      1.016480
  H      -8.817815     -2.575587      1.766900
  H      -7.316439     -1.708852      1.467876
  H      -6.205247     -2.625722      3.356941
  H      -7.822433     -2.231312      3.939394
  H      -4.097241     -0.979211      9.283321
  H      -3.834676      0.347194      8.127148
  H      -2.482571     -0.206591      9.171199
  H      -2.391852     -1.074748      6.858082
  H      -2.836387     -3.089298      8.931817
  H      -1.302960     -2.335809      8.491189
  H      -2.111011     -3.215939      6.015468
  H      -1.004809     -4.097970      7.055068
  H      -1.266866     -6.203635      7.451714
  H      -2.800211     -7.077992      7.452233
  H      -1.976030     -6.754159      9.735441
  H      -1.886182     -5.020268      9.533266
  H      -4.199675     -6.595120     10.367672
  H      -4.089938     -4.846724     10.222482
  H      -5.907994     -5.575911      8.774249
  H      -4.907567     -6.793471      7.998034
  H      -4.514900     -3.771172      7.918620
  H      -5.120909     -4.753910      6.584866
  N      -4.372994     -2.719938      4.871740
  N      -5.043654     -2.157660      5.965361
  H      -5.461734     -1.262456      5.708911
  H      -5.786900     -2.752444      6.321934
  H      -3.981270     -1.845512      6.920560
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.090457611022
  N      -3.332989     -3.880322      2.310236
  C      -3.371206     -4.912372      1.266807
  C      -2.971803     -6.253627      1.849510
  N      -3.764404     -6.508067      3.068393
  C      -5.116498     -7.050892      2.790073
  C      -6.072620     -6.530163      3.854576
  N      -6.063405     -5.054226      3.859483
  Mo     -4.187636     -4.381678      4.040052
  N      -3.080999     -5.375060      5.439373
  C      -2.184962     -6.396336      4.901625
  C      -3.017689     -7.327325      4.044624
  H      -1.700544     -6.984718      5.688893
  H      -1.367319     -5.953256      4.298618
  H      -3.740800     -7.846148      4.688727
  H      -2.407916     -8.086128      3.523866
  H      -7.085143     -6.922950      3.690696
  H      -5.752797     -6.926827      4.836472
  H      -5.435534     -6.691616      1.802571
  H      -5.094250     -8.155662      2.762685
  H      -2.689439     -4.686365      0.438528
  H      -4.381615     -4.973999      0.822126
  H      -1.915012     -6.205536      2.149768
  H      -3.089599     -7.076758      1.118524
  C       1.388682     -1.473513      2.375492
  N       0.138709     -0.779291      2.673511
  C      -0.670302     -1.457216      3.678203
  C      -1.386593     -2.724247      3.206993
  C      -2.471556     -2.648469      2.095548
  C      -1.767953     -2.612689      0.720042
  C      -2.668815     -2.340562     -0.490908
  C      -3.515779     -1.083737     -0.288385
  C      -4.274755     -1.171827      1.036180
  C      -3.312661     -1.359630      2.208554
  C     -10.369301     -6.232551      5.685483
  N      -8.973001     -6.562356      5.589551
  C      -8.102498     -5.535937      6.096474
  C      -8.024735     -4.291290      5.220958
  C      -7.401014     -4.372175      3.798985
  C      -8.396828     -5.067485      2.841765
  C      -7.944976     -5.122860      1.378251
  C      -7.244062     -3.821371      0.941004
  C      -7.684896     -2.666483      1.835045
  C      -7.233037     -2.908163      3.282202
  C      -3.523731     -0.551676      8.559786
  N      -3.079608     -1.525172      7.540670
  C      -2.314996     -2.689652      8.093230
  C      -2.045111     -3.710446      6.990206
  C      -2.953986     -4.995482      6.880833
  C      -2.276376     -6.122014      7.715483
  C      -2.415874     -5.930370      9.230040
  C      -3.904592     -5.848210      9.671256
  C      -4.842888     -5.861322      8.458683
  C      -4.408497     -4.796043      7.441639
  H       1.976089     -1.735731      3.280816
  H       2.011737     -0.842170      1.728649
  H       1.184987     -2.407266      1.829887
  H       0.350854      0.161615      3.001990
  H      -0.050854     -1.753528      4.556096
  H      -1.418656     -0.739436      4.050062
  H      -0.651790     -3.492585      2.910801
  H      -1.888985     -3.125823      4.092905
  H      -1.161326     -3.522634      0.576272
  H      -1.044331     -1.783881      0.806399
  H      -2.041695     -2.241840     -1.391669
  H      -3.349034     -3.189272     -0.681600
  H      -4.209637     -0.951858     -1.135497
  H      -2.859315     -0.193083     -0.271786
  H      -4.879238     -0.263618      1.192949
  H      -4.981529     -2.020350      1.003689
  H      -3.844127     -1.370824      3.169785
  H      -2.614059     -0.504313      2.219725
  H     -10.682144     -5.888614      6.685335
  H     -10.601861     -5.453838      4.961057
  H     -10.963935     -7.097281      5.442137
  H      -8.812777     -7.411896      6.117401
  H      -8.413933     -5.215096      7.111067
  H      -7.112930     -5.960338      6.203846
  H      -7.452707     -3.552161      5.797501
  H      -9.024128     -3.854481      5.120542
  H      -8.685302     -6.058703      3.215939
  H      -9.318731     -4.464172      2.902949
  H      -8.833396     -5.301526      0.752315
  H      -7.282545     -5.986215      1.211642
  H      -7.448447     -3.602226     -0.117699
  H      -6.150987     -3.935081      1.032937
  H      -8.782153     -2.558275      1.781965
  H      -7.269017     -1.711636      1.478082
  H      -6.175703     -2.640313      3.369472
  H      -7.783002     -2.229226      3.949468
  H      -4.249614     -1.045949      9.218949
  H      -4.002829      0.299008      8.062145
  H      -2.673101     -0.202570      9.150009
  H      -2.475860     -1.053645      6.848141
  H      -2.908365     -3.095526      8.924707
  H      -1.382217     -2.292899      8.521876
  H      -2.122431     -3.186123      6.024565
  H      -0.996621     -4.043269      7.074115
  H      -1.205831     -6.184870      7.456853
  H      -2.729580     -7.093703      7.449001
  H      -1.913046     -6.774963      9.734283
  H      -1.859930     -5.028936      9.545880
  H      -4.153648     -6.675600     10.359765
  H      -4.081116     -4.913657     10.235708
  H      -5.885374     -5.668645      8.771811
  H      -4.848084     -6.859011      7.984337
  H      -4.519221     -3.816875      7.935628
  H      -5.103979     -4.795746      6.589243
  N      -4.371594     -2.740260      4.846641
  N      -5.066998     -2.194304      5.951368
  H      -5.497364     -1.328284      5.701515
  H      -5.802299     -2.790828      6.306528
  H      -3.987061     -1.862494      6.917351
112
Coordinates from ORCA-job /scratch/magstr/orcajob__5661764-NNwC/orca E -5879.091320892008
  N      -3.339534     -3.875896      2.292243
  C      -3.397249     -4.915431      1.244942
  C      -3.000429     -6.266129      1.825232
  N      -3.790499     -6.509521      3.052061
  C      -5.149216     -7.042090      2.774861
  C      -6.089499     -6.518103      3.850555
  N      -6.053530     -5.040589      3.863346
  Mo     -4.172785     -4.375260      4.034684
  N      -3.079253     -5.378266      5.444579
  C      -2.190675     -6.413087      4.891803
  C      -3.045641     -7.338783      4.028969
  H      -1.706288     -7.013998      5.669072
  H      -1.368546     -5.979183      4.285590
  H      -3.773785     -7.850021      4.675940
  H      -2.445972     -8.107553      3.504735
  H      -7.107666     -6.899339      3.686325
  H      -5.769275     -6.927501      4.826599
  H      -5.473430     -6.673624      1.792343
  H      -5.137600     -8.147591      2.740205
  H      -2.725387     -4.698819      0.408821
  H      -4.416881     -4.974448      0.809940
  H      -1.935738     -6.227900      2.114849
  H      -3.132968     -7.092625      1.094871
  C       1.411848     -1.521463      2.370300
  N       0.168715     -0.820783      2.684062
  C      -0.643851     -1.502783      3.677442
  C      -1.377140     -2.753442      3.195001
  C      -2.467656     -2.652114      2.087899
  C      -1.771172     -2.602770      0.703962
  C      -2.680058     -2.305422     -0.497562
  C      -3.512035     -1.045481     -0.267097
  C      -4.262795     -1.145756      1.065631
  C      -3.291441     -1.358537      2.226404
  C     -10.339118     -6.367728      5.661368
  N      -8.894679     -6.637380      5.589175
  C      -8.055358     -5.547676      6.111125
  C      -8.014988     -4.290643      5.239447
  C      -7.388644     -4.358817      3.814564
  C      -8.378273     -5.062004      2.856300
  C      -7.923123     -5.110227      1.392602
  C      -7.234084     -3.801357      0.960531
  C      -7.686061     -2.651821      1.859531
  C      -7.229764     -2.890410      3.306232
  C      -3.557761     -0.555584      8.545181
  N      -3.111719     -1.522240      7.525491
  C      -2.328786     -2.680685      8.082002
  C      -2.047210     -3.710419      6.983853
  C      -2.953973     -4.992669      6.886206
  C      -2.298544     -6.117934      7.735971
  C      -2.439302     -5.908462      9.247831
  C      -3.922404     -5.792717      9.688109
  C      -4.855826     -5.801895      8.476327
  C      -4.401520     -4.764144      7.447829
  H       2.000233     -1.803379      3.269366
  H       2.037643     -0.884510      1.731288
  H       1.197608     -2.444929      1.810075
  H       0.386741      0.111100      3.029859
  H      -0.027555     -1.816842      4.548756
  H      -1.382179     -0.781677      4.056824
  H      -0.653236     -3.527258      2.884763
  H      -1.878798     -3.153426      4.085973
  H      -1.177622     -3.515194      0.539986
  H      -1.036749     -1.783666      0.797109
  H      -2.057557     -2.198463     -1.403934
  H      -3.371366     -3.144147     -0.695364
  H      -4.211763     -0.894429     -1.106365
  H      -2.844554     -0.162065     -0.241914
  H      -4.856835     -0.235413      1.243781
  H      -4.978718     -1.987922      1.027182
  H      -3.817445     -1.378092      3.194194
  H      -2.582642     -0.512750      2.245837
  H     -10.676006     -6.021094      6.662307
  H     -10.621441     -5.595679      4.933455
  H     -10.897408     -7.283564      5.401905
  H      -8.691134     -7.484101      6.118855
  H      -8.387978     -5.224604      7.127633
  H      -7.028724     -5.937669      6.226576
  H      -7.454989     -3.535256      5.817313
  H      -9.032439     -3.876030      5.139810
  H      -8.654279     -6.055776      3.228521
  H      -9.305921     -4.469869      2.918949
  H      -8.809440     -5.295818      0.764763
  H      -7.251218     -5.965879      1.224649
  H      -7.439986     -3.583287     -0.099006
  H      -6.139823     -3.903689      1.053459
  H      -8.784083     -2.553843      1.808197
  H      -7.277496     -1.693450      1.505884
  H      -6.168570     -2.612764      3.392471
  H      -7.785250     -2.216462      3.981422
  H      -4.275517     -1.064546      9.212838
  H      -4.052037      0.293389      8.045000
  H      -2.704648     -0.193047      9.132262
  H      -2.516719     -1.038980      6.826802
  H      -2.919196     -3.090187      8.916518
  H      -1.394650     -2.276160      8.509408
  H      -2.128358     -3.189684      6.016182
  H      -0.998036     -4.041683      7.066699
  H      -1.229843     -6.200795      7.485905
  H      -2.764660     -7.081560      7.475272
  H      -1.954974     -6.753780      9.758310
  H      -1.869205     -5.017051      9.555600
  H      -4.188677     -6.604035     10.381898
  H      -4.080162     -4.851764     10.243624
  H      -5.889660     -5.583501      8.788638
  H      -4.880329     -6.802402      8.014097
  H      -4.492174     -3.779652      7.930957
  H      -5.096502     -4.763996      6.595971
  N      -4.372653     -2.741398      4.838811
  N      -5.061227     -2.147535      5.915503
  H      -5.420423     -1.217756      5.587524
  H      -5.895934     -2.725388      6.260636
  H      -3.970845     -1.856571      6.927529
