111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.295678547073
  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
  H      -5.846289     -2.999620      5.342178
  H      -4.628667     -1.983564      4.975979
  H      -4.458185     -3.053818      6.190297
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.326169128381
  N      -3.638378     -3.719160      1.915055
  C      -3.519975     -4.852869      1.023277
  C      -2.865147     -6.046976      1.732564
  N      -3.592409     -6.291489      2.984532
  C      -4.857694     -6.998199      2.737604
  C      -5.861945     -6.576062      3.809345
  N      -5.911840     -5.125979      3.847424
  Mo     -4.076872     -4.328742      3.860991
  N      -2.988674     -5.152478      5.408004
  C      -2.010150     -6.046509      4.831272
  C      -2.762693     -7.033485      3.941315
  H      -1.448748     -6.627733      5.572518
  H      -1.252722     -5.505052      4.230519
  H      -3.419778     -7.616763      4.594678
  H      -2.080800     -7.724663      3.421504
  H      -6.827255     -7.045023      3.591170
  H      -5.520208     -6.975466      4.784093
  H      -5.250126     -6.682679      1.767514
  H      -4.704816     -8.088466      2.719146
  H      -2.945790     -4.643385      0.114241
  H      -4.528657     -5.148867      0.693107
  H      -1.830479     -5.783173      1.981856
  H      -2.852181     -6.944954      1.090713
  C       1.239848     -1.731997      2.781247
  N      -0.041269     -1.059725      2.948210
  C      -0.979219     -1.780271      3.796318
  C      -1.698679     -2.940742      3.101843
  C      -2.604460     -2.677848      1.859995
  C      -1.705801     -2.605259      0.603449
  C      -2.422276     -2.182845     -0.683606
  C      -3.163264     -0.862154     -0.489016
  C      -4.108553     -0.994001      0.701266
  C      -3.313688     -1.307568      1.967514
  C     -10.453274     -5.889773      6.148816
  N      -9.164213     -6.423961      5.736613
  C      -8.026871     -5.611301      6.148293
  C      -7.796835     -4.340070      5.318678
  C      -7.243322     -4.501568      3.858475
  C      -8.316226     -5.247210      3.028439
  C      -8.020396     -5.331774      1.527312
  C      -7.464272     -4.005954      0.982228
  C      -7.836933     -2.860711      1.917762
  C      -7.115355     -3.061575      3.249094
  C      -3.629706     -0.776528      8.579823
  N      -3.043734     -1.674394      7.591981
  C      -2.212037     -2.731326      8.176910
  C      -1.896011     -3.760417      7.094984
  C      -2.908852     -4.940835      6.861655
  C      -2.399137     -6.194368      7.624344
  C      -2.542922     -6.101497      9.146337
  C      -3.986064     -5.808990      9.591842
  C      -4.901421     -5.680247      8.380046
  C      -4.357531     -4.661499      7.380510
  H       1.740945     -1.956779      3.740230
  H       1.897491     -1.099287      2.180089
  H       1.088768     -2.674293      2.246821
  H       0.116921     -0.137699      3.350095
  H      -0.459501     -2.193429      4.686011
  H      -1.723414     -1.059776      4.154816
  H      -0.957748     -3.698615      2.821170
  H      -2.397646     -3.375376      3.845356
  H      -1.185321     -3.559511      0.447112
  H      -0.942830     -1.854718      0.834757
  H      -1.680350     -2.089267     -1.486470
  H      -3.150241     -2.942353     -0.991915
  H      -3.721877     -0.607897     -1.397348
  H      -2.442465     -0.056998     -0.296997
  H      -4.677443     -0.067286      0.842443
  H      -4.819349     -1.810527      0.520751
  H      -4.002726     -1.334524      2.819436
  H      -2.568054     -0.521250      2.123165
  H     -10.517795     -5.696128      7.235588
  H     -10.642881     -4.948802      5.624418
  H     -11.237466     -6.598484      5.870955
  H      -9.051506     -7.356151      6.130469
  H      -8.141338     -5.295819      7.205765
  H      -7.130672     -6.234750      6.085182
  H      -7.078073     -3.741344      5.893660
  H      -8.731523     -3.771400      5.264261
  H      -8.502209     -6.239867      3.440535
  H      -9.248592     -4.691775      3.169220
  H      -8.956240     -5.583934      1.014068
  H      -7.315239     -6.144812      1.325148
  H      -7.834494     -3.821485     -0.032272
  H      -6.369571     -4.045324      0.942604
  H      -8.924213     -2.815596      2.052790
  H      -7.520728     -1.904173      1.485868
  H      -6.042008     -2.918825      3.060004
  H      -7.461618     -2.306073      3.964712
  H      -4.323254     -1.352363      9.202623
  H      -4.193398      0.004676      8.063044
  H      -2.884118     -0.299123      9.236761
  H      -2.457012     -1.132287      6.950291
  H      -2.764107     -3.181373      9.008359
  H      -1.273397     -2.324052      8.596264
  H      -1.822033     -3.214772      6.147180
  H      -0.907953     -4.194944      7.285938
  H      -1.335965     -6.352187      7.411616
  H      -2.942825     -7.071891      7.255837
  H      -2.203214     -7.050284      9.575957
  H      -1.864059     -5.325675      9.516029
  H      -4.356742     -6.604871     10.246540
  H      -4.022189     -4.877364     10.169169
  H      -5.897370     -5.360310      8.706634
  H      -5.020471     -6.656180      7.895226
  H      -4.424690     -3.674281      7.846487
  H      -4.992482     -4.688361      6.496035
  N      -4.814731     -2.756024      5.128990
  H      -5.830713     -2.759318      5.212238
  H      -4.565302     -1.824230      4.785156
  H      -4.455105     -2.798900      6.080619
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.341175271752
  N      -3.629830     -3.721955      1.946094
  C      -3.533652     -4.849832      1.020722
  C      -2.880211     -6.058613      1.693670
  N      -3.602422     -6.320808      2.964986
  C      -4.887375     -7.018421      2.727638
  C      -5.866501     -6.594040      3.817146
  N      -5.907382     -5.129449      3.856148
  Mo     -4.064776     -4.346064      3.876877
  N      -2.978070     -5.193026      5.402922
  C      -1.999996     -6.106043      4.806327
  C      -2.760713     -7.085403      3.918993
  H      -1.436690     -6.691219      5.542080
  H      -1.239935     -5.568936      4.203490
  H      -3.419687     -7.671631      4.573263
  H      -2.091178     -7.779612      3.382740
  H      -6.842080     -7.047819      3.605821
  H      -5.525951     -7.004081      4.788557
  H      -5.289835     -6.691903      1.760949
  H      -4.741060     -8.110976      2.697252
  H      -2.969990     -4.619769      0.106966
  H      -4.550760     -5.129860      0.692809
  H      -1.837462     -5.808544      1.938230
  H      -2.880657     -6.950351      1.039906
  C       1.289469     -1.751137      2.746574
  N       0.015093     -1.064001      2.951613
  C      -0.914848     -1.791212      3.807832
  C      -1.650958     -2.938298      3.106729
  C      -2.584485     -2.665635      1.887384
  C      -1.726051     -2.601087      0.604608
  C      -2.479829     -2.160841     -0.659453
  C      -3.202625     -0.828473     -0.433317
  C      -4.113834     -0.950429      0.789605
  C      -3.285241     -1.289785      2.031449
  C     -10.461934     -5.949646      6.126566
  N      -9.155878     -6.472348      5.732572
  C      -8.033962     -5.632947      6.151958
  C      -7.821926     -4.359434      5.316252
  C      -7.257722     -4.500662      3.857975
  C      -8.304399     -5.268281      3.012020
  C      -7.996188     -5.346440      1.509078
  C      -7.462874     -4.006411      0.961077
  C      -7.866171     -2.864829      1.896874
  C      -7.153126     -3.048512      3.238638
  C      -3.655998     -0.770305      8.529562
  N      -3.067032     -1.687518      7.551468
  C      -2.218024     -2.726837      8.157089
  C      -1.887259     -3.773660      7.093709
  C      -2.900724     -4.955937      6.871095
  C      -2.400326     -6.196394      7.660612
  C      -2.553834     -6.061303      9.181791
  C      -4.004026     -5.748756      9.617585
  C      -4.918355     -5.644128      8.398962
  C      -4.361389     -4.652431      7.375471
  H       1.808605     -2.005145      3.694197
  H       1.950477     -1.115048      2.143121
  H       1.121854     -2.686022      2.191563
  H       0.185980     -0.148085      3.368566
  H      -0.389748     -2.225765      4.687970
  H      -1.651723     -1.068695      4.190460
  H      -0.924606     -3.710291      2.809691
  H      -2.336767     -3.375550      3.867632
  H      -1.217615     -3.565136      0.432867
  H      -0.941905     -1.859198      0.819788
  H      -1.761187     -2.074518     -1.489334
  H      -3.229005     -2.914543     -0.951568
  H      -3.787214     -0.557963     -1.326047
  H      -2.462137     -0.028771     -0.260908
  H      -4.670675     -0.015275      0.956906
  H      -4.846899     -1.756633      0.620960
  H      -3.950039     -1.316728      2.911632
  H      -2.524106     -0.508985      2.180126
  H     -10.543200     -5.742400      7.214812
  H     -10.667102     -5.011766      5.589472
  H     -11.240436     -6.672720      5.848536
  H      -9.033909     -7.402355      6.136100
  H      -8.159079     -5.308159      7.209679
  H      -7.120447     -6.243233      6.105837
  H      -7.122917     -3.745945      5.905870
  H      -8.768337     -3.800195      5.252377
  H      -8.483497     -6.265366      3.427943
  H      -9.250968     -4.726518      3.149244
  H      -8.927070     -5.619233      0.989048
  H      -7.274369     -6.152474      1.308079
  H      -7.830134     -3.830122     -0.060236
  H      -6.362150     -4.025713      0.922316
  H      -8.960130     -2.841234      2.025166
  H      -7.569231     -1.895491      1.467627
  H      -6.085450     -2.864309      3.045326
  H      -7.519723     -2.296776      3.956610
  H      -4.344362     -1.337608      9.174749
  H      -4.234593      0.002266      8.004278
  H      -2.908969     -0.270327      9.176851
  H      -2.486764     -1.154062      6.894486
  H      -2.771649     -3.166604      9.000386
  H      -1.284077     -2.304336      8.579156
  H      -1.804164     -3.239427      6.137350
  H      -0.894404     -4.206481      7.294791
  H      -1.333008     -6.364489      7.457574
  H      -2.947017     -7.085369      7.306968
  H      -2.215452     -7.002015      9.639219
  H      -1.867988     -5.276873      9.537173
  H      -4.381684     -6.526396     10.297435
  H      -4.037620     -4.798160     10.173941
  H      -5.919937     -5.310242      8.711315
  H      -5.042758     -6.636098      7.935833
  H      -4.424546     -3.647304      7.817788
  H      -5.006366     -4.691678      6.490906
  N      -4.731084     -2.674667      5.122158
  H      -5.748465     -2.633121      5.217509
  H      -4.452015     -1.761258      4.741659
  H      -4.349496     -2.686385      6.083378
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.350183831612
  N      -3.617698     -3.744060      1.984377
  C      -3.525056     -4.864869      1.037410
  C      -2.873488     -6.080208      1.686119
  N      -3.598621     -6.360434      2.961008
  C      -4.891128     -7.057093      2.723059
  C      -5.861589     -6.632566      3.817078
  N      -5.902894     -5.159347      3.852901
  Mo     -4.066422     -4.378526      3.892852
  N      -2.987761     -5.233891      5.398440
  C      -1.998794     -6.149957      4.803979
  C      -2.751160     -7.132576      3.918719
  H      -1.435768     -6.725161      5.550454
  H      -1.238105     -5.610361      4.205730
  H      -3.414759     -7.723401      4.565125
  H      -2.083740     -7.823549      3.376113
  H      -6.841509     -7.077406      3.609633
  H      -5.526729     -7.043145      4.788713
  H      -5.290736     -6.727664      1.755372
  H      -4.742061     -8.149408      2.687712
  H      -2.966136     -4.612874      0.126522
  H      -4.543206     -5.134873      0.704527
  H      -1.830023     -5.837748      1.938623
  H      -2.874982     -6.967598      1.027102
  C       1.290965     -1.716562      2.724743
  N       0.016790     -1.034546      2.951282
  C      -0.895020     -1.773248      3.820596
  C      -1.623952     -2.926052      3.123731
  C      -2.576642     -2.665093      1.918359
  C      -1.748371     -2.611527      0.618377
  C      -2.529261     -2.178108     -0.632332
  C      -3.248175     -0.843586     -0.399271
  C      -4.134225     -0.950702      0.844275
  C      -3.283984     -1.293554      2.070380
  C     -10.439342     -5.912166      6.136077
  N      -9.141328     -6.456694      5.741152
  C      -8.009106     -5.622152      6.150646
  C      -7.795322     -4.356496      5.304652
  C      -7.250453     -4.503074      3.850297
  C      -8.309645     -5.248080      2.999660
  C      -8.010026     -5.328016      1.495363
  C      -7.446313     -3.999476      0.946940
  C      -7.816152     -2.850499      1.889042
  C      -7.109042     -3.054170      3.233444
  C      -3.690213     -0.747727      8.514321
  N      -3.121471     -1.677600      7.532488
  C      -2.265587     -2.712591      8.139997
  C      -1.928712     -3.774668      7.090678
  C      -2.924778     -4.972831      6.867916
  C      -2.392102     -6.195721      7.652886
  C      -2.543786     -6.048819      9.173693
  C      -4.003866     -5.769736      9.611261
  C      -4.925516     -5.699322      8.393218
  C      -4.397241     -4.699843      7.359465
  H       1.824138     -1.979792      3.663203
  H       1.945688     -1.075917      2.117306
  H       1.122329     -2.647982      2.161634
  H       0.186631     -0.120254      3.372548
  H      -0.363401     -2.207577      4.697879
  H      -1.635347     -1.058631      4.214631
  H      -0.902851     -3.704757      2.826533
  H      -2.291097     -3.367374      3.903193
  H      -1.240290     -3.577062      0.448907
  H      -0.956282     -1.868860      0.812953
  H      -1.829847     -2.100194     -1.480231
  H      -3.284337     -2.934879     -0.905449
  H      -3.849626     -0.574374     -1.282161
  H      -2.501434     -0.042766     -0.250046
  H      -4.686598     -0.013202      1.019146
  H      -4.877986     -1.751155      0.691134
  H      -3.928363     -1.314156      2.965598
  H      -2.519465     -0.512209      2.209248
  H     -10.513596     -5.688533      7.222667
  H     -10.640899     -4.977359      5.589597
  H     -11.232064     -6.626828      5.872020
  H      -9.030491     -7.384130      6.153966
  H      -8.118650     -5.285526      7.207241
  H      -7.099330     -6.240803      6.108354
  H      -7.086350     -3.742965      5.885787
  H      -8.734585     -3.781112      5.246736
  H      -8.521811     -6.239084      3.417061
  H      -9.242891     -4.681841      3.144458
  H      -8.950626     -5.577890      0.979267
  H      -7.312830     -6.154148      1.284274
  H      -7.811662     -3.810599     -0.073667
  H      -6.346238     -4.049950      0.897857
  H      -8.910386     -2.799585      2.018916
  H      -7.499488     -1.883840      1.465360
  H      -6.038631     -2.880069      3.037570
  H      -7.455786     -2.298386      3.958949
  H      -4.371560     -1.300905      9.179748
  H      -4.274439      0.027154      7.996169
  H      -2.930045     -0.247093      9.146623
  H      -2.547744     -1.152113      6.864194
  H      -2.816450     -3.140394      8.992641
  H      -1.332765     -2.282922      8.557356
  H      -1.840063     -3.248440      6.129360
  H      -0.931534     -4.197194      7.298136
  H      -1.321211     -6.339974      7.442329
  H      -2.917136     -7.101750      7.305601
  H      -2.175524     -6.975101      9.639612
  H      -1.875810     -5.244175      9.521961
  H      -4.356822     -6.549285     10.303774
  H      -4.062519     -4.814013     10.159309
  H      -5.938530     -5.392310      8.700215
  H      -5.024201     -6.699783      7.938977
  H      -4.487671     -3.691353      7.789274
  H      -5.049628     -4.757228      6.475629
  N      -4.691968     -2.610117      5.089313
  H      -5.710484     -2.540836      5.181102
  H      -4.396759     -1.720951      4.667939
  H      -4.300394     -2.571074      6.056686
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.355571595875
  N      -3.611512     -3.742374      2.044573
  C      -3.538428     -4.847115      1.072972
  C      -2.898827     -6.079127      1.688222
  N      -3.621507     -6.378723      2.960011
  C      -4.922833     -7.063129      2.722374
  C      -5.880694     -6.639704      3.824581
  N      -5.908894     -5.166065      3.862041
  Mo     -4.076434     -4.397783      3.925858
  N      -2.997970     -5.277420      5.393286
  C      -2.012765     -6.194625      4.791612
  C      -2.771857     -7.167232      3.906352
  H      -1.449340     -6.768065      5.539578
  H      -1.253136     -5.652714      4.195744
  H      -3.439495     -7.762897      4.543220
  H      -2.114211     -7.853619      3.347901
  H      -6.871557     -7.064744      3.618660
  H      -5.553616     -7.056703      4.794871
  H      -5.319906     -6.722382      1.757845
  H      -4.778655     -8.155460      2.675385
  H      -2.986521     -4.575523      0.165112
  H      -4.561766     -5.094216      0.740057
  H      -1.852465     -5.856719      1.946122
  H      -2.913329     -6.956887      1.017845
  C       1.288410     -1.683259      2.703798
  N       0.020508     -1.000906      2.953838
  C      -0.873303     -1.742817      3.841109
  C      -1.603960     -2.902418      3.159167
  C      -2.575011     -2.649782      1.966875
  C      -1.770425     -2.607614      0.652500
  C      -2.571691     -2.189452     -0.589185
  C      -3.292800     -0.858065     -0.360386
  C      -4.157421     -0.949724      0.897809
  C      -3.290244     -1.284350      2.112082
  C     -10.433976     -5.879484      6.114166
  N      -9.129668     -6.425992      5.747444
  C      -8.009187     -5.572338      6.148857
  C      -7.802515     -4.325126      5.277331
  C      -7.251512     -4.493339      3.836233
  C      -8.289938     -5.260386      2.985522
  C      -7.969449     -5.367457      1.489236
  C      -7.405655     -4.047734      0.920961
  C      -7.787557     -2.883168      1.834976
  C      -7.098561     -3.061826      3.192603
  C      -3.699224     -0.764389      8.492446
  N      -3.142910     -1.699103      7.509322
  C      -2.283161     -2.729289      8.117544
  C      -1.940156     -3.797757      7.078649
  C      -2.930360     -4.999270      6.861036
  C      -2.382385     -6.212906      7.644840
  C      -2.516780     -6.049492      9.165040
  C      -3.973752     -5.773052      9.613053
  C      -4.908244     -5.719487      8.404136
  C      -4.396595     -4.726825      7.355028
  H       1.836742     -1.954036      3.630531
  H       1.935545     -1.043014      2.088823
  H       1.110621     -2.610309      2.137678
  H       0.198270     -0.087611      3.373483
  H      -0.331708     -2.172383      4.714241
  H      -1.611063     -1.032002      4.245522
  H      -0.891285     -3.688399      2.861734
  H      -2.246045     -3.346959      3.959897
  H      -1.259341     -3.571485      0.489769
  H      -0.975302     -1.862731      0.825791
  H      -1.888437     -2.119817     -1.450139
  H      -3.326219     -2.952089     -0.843792
  H      -3.907056     -0.598524     -1.236522
  H      -2.546683     -0.053008     -0.235018
  H      -4.706900     -0.011135      1.071567
  H      -4.908848     -1.747581      0.763727
  H      -3.917415     -1.291356      3.014786
  H      -2.526148     -0.500942      2.237766
  H     -10.520895     -5.623590      7.192018
  H     -10.639376     -4.963267      5.539818
  H     -11.220833     -6.604926      5.864535
  H      -9.019246     -7.340733      6.186493
  H      -8.125617     -5.212722      7.196471
  H      -7.094558     -6.183639      6.131933
  H      -7.103903     -3.688523      5.846059
  H      -8.743889     -3.754540      5.205555
  H      -8.509444     -6.241575      3.423217
  H      -9.226738     -4.694341      3.109484
  H      -8.901573     -5.634478      0.966852
  H      -7.268242     -6.195215      1.300946
  H      -7.757696     -3.880035     -0.107431
  H      -6.305123     -4.095620      0.881188
  H      -8.883229     -2.829860      1.948916
  H      -7.469087     -1.922878      1.399837
  H      -6.028524     -2.880617      3.005336
  H      -7.452407     -2.294142      3.901390
  H      -4.375320     -1.309138      9.168390
  H      -4.285104      0.011794      7.979740
  H      -2.930770     -0.266395      9.115026
  H      -2.571803     -1.175822      6.837231
  H      -2.833601     -3.151757      8.972649
  H      -1.353489     -2.293665      8.534028
  H      -1.844083     -3.277151      6.114266
  H      -0.942975     -4.214536      7.291589
  H      -1.314734     -6.354531      7.419652
  H      -2.904939     -7.125404      7.313272
  H      -2.135716     -6.966086      9.639138
  H      -1.849787     -5.238905      9.498979
  H      -4.313105     -6.544215     10.320603
  H      -4.032675     -4.811775     10.150233
  H      -5.920973     -5.417872      8.714842
  H      -5.005853     -6.724556      7.961168
  H      -4.486615     -3.713650      7.772402
  H      -5.059330     -4.785601      6.479492
  N      -4.647985     -2.554321      5.095191
  H      -5.663367     -2.460298      5.189311
  H      -4.340276     -1.686462      4.643116
  H      -4.244558     -2.478557      6.060265
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.358862494309
  N      -3.588913     -3.762008      2.082030
  C      -3.516445     -4.858097      1.099494
  C      -2.890045     -6.097219      1.705214
  N      -3.624457     -6.408932      2.963510
  C      -4.924718     -7.091420      2.712916
  C      -5.889862     -6.667834      3.807375
  N      -5.917894     -5.195241      3.844326
  Mo     -4.094168     -4.427235      3.937417
  N      -3.016001     -5.307466      5.387166
  C      -2.027177     -6.225234      4.797469
  C      -2.780740     -7.198356      3.912531
  H      -1.468806     -6.789484      5.555495
  H      -1.264439     -5.683707      4.205226
  H      -3.453935     -7.797657      4.539517
  H      -2.121124     -7.880757      3.351799
  H      -6.883208     -7.086499      3.600576
  H      -5.570158     -7.083531      4.780279
  H      -5.309439     -6.750936      1.744006
  H      -4.776666     -8.183401      2.665970
  H      -2.959053     -4.577651      0.199608
  H      -4.538331     -5.094562      0.755496
  H      -1.845412     -5.885604      1.978752
  H      -2.903549     -6.970460      1.029068
  C       1.272160     -1.631768      2.684712
  N       0.003215     -0.953350      2.934253
  C      -0.878170     -1.688489      3.841015
  C      -1.596448     -2.872057      3.187351
  C      -2.569036     -2.647305      1.992411
  C      -1.759320     -2.616001      0.678602
  C      -2.551896     -2.218613     -0.574764
  C      -3.285261     -0.892633     -0.370974
  C      -4.156991     -0.969557      0.881447
  C      -3.300100     -1.288971      2.104882
  C     -10.410777     -5.909948      6.107470
  N      -9.108656     -6.455970      5.735199
  C      -7.985942     -5.605496      6.135437
  C      -7.789039     -4.351185      5.274048
  C      -7.256642     -4.503814      3.827203
  C      -8.311642     -5.244580      2.973254
  C      -8.017188     -5.326801      1.472248
  C      -7.446221     -4.004802      0.920178
  C      -7.790102     -2.852721      1.861805
  C      -7.087280     -3.068650      3.207689
  C      -3.659526     -0.763739      8.503650
  N      -3.105196     -1.691779      7.515024
  C      -2.277489     -2.749523      8.118073
  C      -1.940841     -3.818179      7.077893
  C      -2.945812     -5.008334      6.853985
  C      -2.405090     -6.221034      7.645937
  C      -2.529962     -6.040107      9.164566
  C      -3.982112     -5.745692      9.612955
  C      -4.919838     -5.697185      8.407557
  C      -4.405055     -4.720005      7.345901
  H       1.827298     -1.891230      3.610175
  H       1.913430     -0.996105      2.059345
  H       1.096597     -2.564798      2.128573
  H       0.180992     -0.032269      3.336904
  H      -0.330407     -2.092065      4.722603
  H      -1.623197     -0.979460      4.234782
  H      -0.880368     -3.660968      2.906730
  H      -2.215577     -3.316916      4.005706
  H      -1.235498     -3.575522      0.535587
  H      -0.970312     -1.863810      0.845924
  H      -1.863199     -2.155399     -1.431590
  H      -3.296929     -2.989513     -0.829260
  H      -3.892697     -0.647918     -1.255750
  H      -2.546530     -0.079945     -0.253346
  H      -4.707923     -0.029441      1.038908
  H      -4.910849     -1.764783      0.752388
  H      -3.931409     -1.277706      3.001073
  H      -2.541784     -0.499349      2.227935
  H     -10.493153     -5.652520      7.184922
  H     -10.620542     -4.995015      5.533489
  H     -11.199137     -6.634920      5.862640
  H      -8.999289     -7.372244      6.171470
  H      -8.091050     -5.256409      7.187624
  H      -7.071744     -6.216609      6.108304
  H      -7.084903     -3.714589      5.836834
  H      -8.729521     -3.776787      5.224623
  H      -8.546555     -6.226666      3.400079
  H      -9.238435     -4.666880      3.119705
  H      -8.961340     -5.572514      0.961374
  H      -7.333851     -6.160713      1.252581
  H      -7.812829     -3.812120     -0.098537
  H      -6.349077     -4.069151      0.855318
  H      -8.882701     -2.780795      1.991817
  H      -7.462846     -1.888958      1.442187
  H      -6.017392     -2.890655      3.016041
  H      -7.422389     -2.310176      3.934694
  H      -4.362545     -1.305006      9.154023
  H      -4.215573      0.036316      7.995484
  H      -2.891550     -0.298864      9.150855
  H      -2.508904     -1.167370      6.865803
  H      -2.847627     -3.169666      8.960815
  H      -1.346861     -2.335393      8.553073
  H      -1.818395     -3.298178      6.115839
  H      -0.953035     -4.248519      7.303094
  H      -1.341429     -6.376313      7.413992
  H      -2.937457     -7.132350      7.328795
  H      -2.153395     -6.952603      9.649683
  H      -1.854644     -5.232877      9.488419
  H      -4.324532     -6.503607     10.332541
  H      -4.031243     -4.778004     10.138821
  H      -5.930227     -5.387840      8.716869
  H      -5.025506     -6.705603      7.975374
  H      -4.485679     -3.701204      7.750226
  H      -5.072538     -4.773452      6.475413
  N      -4.647746     -2.522976      5.060661
  H      -5.662919     -2.421890      5.143093
  H      -4.335598     -1.674213      4.577058
  H      -4.248632     -2.406918      6.027261
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.361236456128
  N      -3.576265     -3.759483      2.140088
  C      -3.531423     -4.833917      1.135802
  C      -2.921537     -6.092959      1.715686
  N      -3.652345     -6.421660      2.965923
  C      -4.954088     -7.095053      2.709416
  C      -5.917443     -6.675357      3.805691
  N      -5.934605     -5.206422      3.852239
  Mo     -4.112859     -4.450207      3.969605
  N      -3.024316     -5.347639      5.386383
  C      -2.041628     -6.261204      4.790775
  C      -2.806496     -7.222088      3.900365
  H      -1.483792     -6.830449      5.544876
  H      -1.279244     -5.718025      4.198864
  H      -3.477873     -7.828373      4.521960
  H      -2.152117     -7.898056      3.325572
  H      -6.914680     -7.083234      3.598518
  H      -5.599602     -7.100500      4.775216
  H      -5.335523     -6.745912      1.742469
  H      -4.809111     -8.187061      2.653896
  H      -2.974720     -4.546157      0.238941
  H      -4.559409     -5.046819      0.792914
  H      -1.873212     -5.902157      1.989587
  H      -2.950179     -6.952814      1.022830
  C       1.263394     -1.604679      2.669449
  N      -0.000008     -0.919772      2.924963
  C      -0.872152     -1.640720      3.851768
  C      -1.592577     -2.841204      3.229739
  C      -2.571328     -2.634076      2.037753
  C      -1.758409     -2.608791      0.722685
  C      -2.543145     -2.226065     -0.539252
  C      -3.289343     -0.906979     -0.353406
  C      -4.165192     -0.977839      0.894936
  C      -3.314025     -1.282009      2.124940
  C     -10.410208     -5.913182      6.083002
  N      -9.093018     -6.445112      5.748423
  C      -7.990441     -5.568787      6.144217
  C      -7.803907     -4.328328      5.262998
  C      -7.263929     -4.499614      3.819978
  C      -8.317562     -5.237817      2.962521
  C      -8.006808     -5.336898      1.467004
  C      -7.418887     -4.025689      0.909221
  C      -7.755022     -2.862030      1.836945
  C      -7.069018     -3.077188      3.190931
  C      -3.658766     -0.762865      8.450517
  N      -3.115248     -1.703553      7.468937
  C      -2.280987     -2.752956      8.077976
  C      -1.942142     -3.835721      7.053436
  C      -2.941859     -5.034964      6.848112
  C      -2.389582     -6.239727      7.649407
  C      -2.503859     -6.045193      9.166635
  C      -3.953798     -5.750289      9.619933
  C      -4.899917     -5.717738      8.421396
  C      -4.396886     -4.751510      7.345059
  H       1.825668     -1.859182      3.591461
  H       1.900994     -0.976101      2.034052
  H       1.079431     -2.540581      2.122140
  H       0.189367      0.006384      3.309809
  H      -0.314388     -2.022366      4.736900
  H      -1.616846     -0.928091      4.238654
  H      -0.875749     -3.630964      2.953630
  H      -2.184964     -3.288951      4.064466
  H      -1.224665     -3.564070      0.591463
  H      -0.975425     -1.850822      0.886684
  H      -1.848796     -2.164071     -1.391253
  H      -3.279284     -3.003567     -0.796874
  H      -3.892532     -0.675785     -1.244246
  H      -2.560178     -0.085667     -0.240707
  H      -4.716892     -0.036894      1.041468
  H      -4.920766     -1.772283      0.770798
  H      -3.949792     -1.254705      3.016166
  H      -2.561849     -0.485839      2.242687
  H     -10.514254     -5.623574      7.149841
  H     -10.627657     -5.022054      5.476551
  H     -11.179848     -6.660840      5.849663
  H      -8.976623     -7.347335      6.211048
  H      -8.111901     -5.204297      7.189200
  H      -7.067011     -6.165106      6.138991
  H      -7.109219     -3.671058      5.812281
  H      -8.749564     -3.763830      5.206194
  H      -8.571174     -6.210568      3.398519
  H      -9.239456     -4.648531      3.091581
  H      -8.946791     -5.580384      0.948056
  H      -7.329283     -6.178578      1.261088
  H      -7.775318     -3.838535     -0.113835
  H      -6.321789     -4.101010      0.850471
  H      -8.847165     -2.772292      1.955062
  H      -7.410796     -1.906564      1.413287
  H      -5.994453     -2.911160      3.014173
  H      -7.403023     -2.308153      3.906650
  H      -4.356621     -1.295026      9.113136
  H      -4.216696      0.031399      7.936865
  H      -2.882906     -0.293269      9.084092
  H      -2.524236     -1.185885      6.810739
  H      -2.843475     -3.165704      8.928093
  H      -1.351268     -2.327721      8.503732
  H      -1.817871     -3.330699      6.083958
  H      -0.952330     -4.255906      7.286503
  H      -1.328765     -6.396195      7.408344
  H      -2.923009     -7.155321      7.348803
  H      -2.121294     -6.950396      9.659770
  H      -1.828927     -5.233976      9.479283
  H      -4.289511     -6.499751     10.350740
  H      -4.002427     -4.777637     10.135625
  H      -5.909820     -5.411994      8.734123
  H      -5.003978     -6.730673      8.000580
  H      -4.481620     -3.728149      7.734573
  H      -5.070510     -4.813106      6.479979
  N      -4.639614     -2.528171      5.096639
  H      -5.654153     -2.430302      5.192105
  H      -4.337213     -1.685813      4.596661
  H      -4.226615     -2.404459      6.054991
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.365613723211
  N      -3.550820     -3.765946      2.171822
  C      -3.524963     -4.828933      1.156810
  C      -2.936105     -6.102555      1.729696
  N      -3.673370     -6.434218      2.972790
  C      -4.976780     -7.099438      2.705977
  C      -5.946492     -6.676649      3.796243
  N      -5.952660     -5.209793      3.847871
  Mo     -4.129257     -4.463404      3.981736
  N      -3.029579     -5.361349      5.386542
  C      -2.056800     -6.286152      4.797659
  C      -2.833817     -7.239425      3.906215
  H      -1.509355     -6.861204      5.555183
  H      -1.285716     -5.754811      4.205585
  H      -3.508026     -7.842413      4.527992
  H      -2.183783     -7.919082      3.330222
  H      -6.946365     -7.077437      3.585859
  H      -5.633484     -7.108055      4.764988
  H      -5.349809     -6.747249      1.736339
  H      -4.837113     -8.192152      2.650363
  H      -2.959775     -4.546227      0.264075
  H      -4.555357     -5.024971      0.809266
  H      -1.885513     -5.928868      2.005886
  H      -2.975403     -6.954169      1.026765
  C       1.260610     -1.553836      2.656258
  N      -0.006336     -0.870863      2.901277
  C      -0.873673     -1.579245      3.840448
  C      -1.586807     -2.801327      3.250031
  C      -2.567632     -2.626316      2.055574
  C      -1.744878     -2.604729      0.743763
  C      -2.514893     -2.235512     -0.531157
  C      -3.279917     -0.925205     -0.364082
  C      -4.169217     -0.999325      0.874091
  C      -3.329801     -1.283971      2.116877
  C     -10.402802     -5.958533      6.032777
  N      -9.069601     -6.469057      5.729813
  C      -7.988568     -5.573882      6.142005
  C      -7.817313     -4.330221      5.264525
  C      -7.278064     -4.499165      3.818567
  C      -8.330453     -5.243743      2.966855
  C      -8.020082     -5.343599      1.471401
  C      -7.444296     -4.028501      0.909879
  C      -7.779467     -2.864947      1.837883
  C      -7.088146     -3.077834      3.189003
  C      -3.586059     -0.776414      8.471304
  N      -3.039349     -1.709353      7.484185
  C      -2.232882     -2.783559      8.087519
  C      -1.911060     -3.864028      7.055202
  C      -2.936825     -5.039787      6.846118
  C      -2.413876     -6.255086      7.654457
  C      -2.522660     -6.051765      9.170687
  C      -3.964512     -5.717807      9.622436
  C      -4.909867     -5.668815      8.424446
  C      -4.384689     -4.721738      7.342827
  H       1.820861     -1.795906      3.582902
  H       1.897059     -0.928218      2.016937
  H       1.082376     -2.496259      2.118539
  H       0.182774      0.062392      3.268247
  H      -0.310405     -1.932658      4.734236
  H      -1.625280     -0.865177      4.210808
  H      -0.861333     -3.587049      2.982906
  H      -2.156913     -3.246230      4.097313
  H      -1.199611     -3.555311      0.624704
  H      -0.971075     -1.838530      0.910736
  H      -1.808084     -2.169750     -1.372665
  H      -3.239055     -3.020484     -0.799652
  H      -3.874239     -0.708381     -1.264439
  H      -2.564902     -0.092064     -0.247886
  H      -4.728256     -0.060849      1.008984
  H      -4.919874     -1.798219      0.746640
  H      -3.977935     -1.247449      3.001050
  H      -2.589771     -0.476008      2.233558
  H     -10.532604     -5.658982      7.093966
  H     -10.624490     -5.079360      5.410762
  H     -11.152177     -6.724531      5.793780
  H      -8.948303     -7.366994      6.199068
  H      -8.128863     -5.215305      7.186928
  H      -7.054020     -6.152671      6.144605
  H      -7.130432     -3.660624      5.810216
  H      -8.771245     -3.779359      5.211678
  H      -8.577150     -6.216859      3.407254
  H      -9.255559     -4.659245      3.094844
  H      -8.958167     -5.597008      0.953767
  H      -7.334904     -6.179647      1.266045
  H      -7.808142     -3.845185     -0.111303
  H      -6.346589     -4.096001      0.842735
  H      -8.871172     -2.776113      1.960072
  H      -7.438751     -1.909431      1.411617
  H      -6.014279     -2.906400      3.014080
  H      -7.424815     -2.308441      3.903348
  H      -4.310316     -1.309250      9.104550
  H      -4.115718      0.037600      7.958966
  H      -2.815588     -0.335090      9.131161
  H      -2.427963     -1.190916      6.845374
  H      -2.809546     -3.195626      8.928118
  H      -1.298342     -2.382267      8.525860
  H      -1.767336     -3.359230      6.089062
  H      -0.932179     -4.305779      7.295146
  H      -1.358177     -6.440971      7.411547
  H      -2.972947     -7.157397      7.360363
  H      -2.163762     -6.963958      9.668490
  H      -1.827068     -5.256947      9.480426
  H      -4.320049     -6.453878     10.357503
  H      -3.988072     -4.741727     10.133465
  H      -5.912770     -5.340253      8.736230
  H      -5.035693     -6.681300      8.008869
  H      -4.446848     -3.694076      7.725814
  H      -5.061029     -4.768506      6.478127
  N      -4.638208     -2.525756      5.093486
  H      -5.652208     -2.433961      5.200512
  H      -4.347415     -1.694071      4.570192
  H      -4.211932     -2.388693      6.042794
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.326685363360
  N      -3.532887     -3.771780      2.184661
  C      -3.525165     -4.829406      1.167498
  C      -2.948218     -6.110402      1.738091
  N      -3.684014     -6.439607      2.979622
  C      -4.988781     -7.100434      2.714779
  C      -5.958667     -6.670141      3.802875
  N      -5.958282     -5.206297      3.848715
  Mo     -4.132983     -4.469715      3.983497
  N      -3.024387     -5.361049      5.382636
  C      -2.057224     -6.288970      4.797810
  C      -2.843746     -7.241940      3.911356
  H      -1.512673     -6.865356      5.556385
  H      -1.284131     -5.764449      4.201714
  H      -3.515538     -7.841953      4.538585
  H      -2.196777     -7.924642      3.335014
  H      -6.960539     -7.069021      3.597064
  H      -5.643480     -7.099720      4.772111
  H      -5.360609     -6.751247      1.743263
  H      -4.853255     -8.193910      2.664364
  H      -2.957869     -4.554682      0.273835
  H      -4.558664     -5.015568      0.822518
  H      -1.895098     -5.946621      2.010159
  H      -2.997212     -6.958375      1.030989
  C       1.261067     -1.534050      2.626398
  N      -0.005828     -0.848507      2.865862
  C      -0.870023     -1.543963      3.816307
  C      -1.581996     -2.779532      3.250848
  C      -2.566217     -2.624569      2.057164
  C      -1.739169     -2.602998      0.746079
  C      -2.501703     -2.240269     -0.535158
  C      -3.280110     -0.937042     -0.376680
  C      -4.175832     -1.016838      0.856340
  C      -3.341730     -1.289592      2.105508
  C     -10.380528     -5.978107      6.008428
  N      -9.035136     -6.470804      5.731309
  C      -7.972412     -5.557231      6.150333
  C      -7.816107     -4.315968      5.268359
  C      -7.277991     -4.491285      3.820530
  C      -8.332375     -5.241177      2.977387
  C      -8.022708     -5.349125      1.482203
  C      -7.451754     -4.035577      0.911611
  C      -7.781381     -2.866529      1.834507
  C      -7.086610     -3.074422      3.184095
  C      -3.574809     -0.807442      8.531749
  N      -3.017033     -1.718054      7.530204
  C      -2.220311     -2.808937      8.115949
  C      -1.900161     -3.872757      7.065727
  C      -2.934124     -5.037885      6.840949
  C      -2.429749     -6.259646      7.653813
  C      -2.547279     -6.056264      9.169123
  C      -3.988547     -5.706150      9.610065
  C      -4.924568     -5.648020      8.405543
  C      -4.382327     -4.707451      7.327552
  H       1.820983     -1.767628      3.555417
  H       1.896963     -0.912975      1.982329
  H       1.082758     -2.481091      2.097184
  H       0.186904      0.089601      3.217828
  H      -0.301758     -1.877384      4.714882
  H      -1.624032     -0.826771      4.175297
  H      -0.852030     -3.562828      2.987532
  H      -2.135888     -3.221455      4.107167
  H      -1.186741     -3.550156      0.631690
  H      -0.971505     -1.831620      0.915115
  H      -1.788016     -2.169276     -1.370436
  H      -3.217609     -3.029962     -0.811438
  H      -3.870431     -0.729092     -1.281695
  H      -2.575602     -0.095483     -0.258084
  H      -4.739759     -0.080552      0.986334
  H      -4.922854     -1.819151      0.727056
  H      -3.996859     -1.249673      2.986267
  H      -2.610653     -0.473241      2.221049
  H     -10.529830     -5.666448      7.063453
  H     -10.606630     -5.111809      5.370372
  H     -11.112663     -6.760463      5.769837
  H      -8.908139     -7.362701      6.210064
  H      -8.127415     -5.198092      7.193153
  H      -7.028434     -6.120328      6.161268
  H      -7.136065     -3.633003      5.806732
  H      -8.777355     -3.778112      5.216009
  H      -8.575884     -6.212141      3.425095
  H      -9.258113     -4.657228      3.102181
  H      -8.960131     -5.609211      0.966811
  H      -7.334287     -6.183839      1.281246
  H      -7.821377     -3.858602     -0.108599
  H      -6.353915     -4.101039      0.837934
  H      -8.872260     -2.773335      1.959616
  H      -7.439282     -1.914582      1.401617
  H      -6.012109     -2.905887      3.010000
  H      -7.421919     -2.299916      3.893615
  H      -4.312187     -1.354268      9.137328
  H      -4.091909      0.021062      8.030271
  H      -2.812844     -0.387002      9.214617
  H      -2.396584     -1.186405      6.911586
  H      -2.803027     -3.235739      8.944654
  H      -1.286314     -2.421386      8.567658
  H      -1.745767     -3.357238      6.107616
  H      -0.926104     -4.324290      7.307482
  H      -1.375035     -6.458507      7.417002
  H      -2.998933     -7.154618      7.356954
  H      -2.202965     -6.972547      9.669431
  H      -1.845123     -5.269572      9.484756
  H      -4.358585     -6.437479     10.342668
  H      -4.004764     -4.729851     10.120876
  H      -5.926706     -5.311191      8.710505
  H      -5.055581     -6.659349      7.989331
  H      -4.438981     -3.678750      7.708899
  H      -5.052403     -4.746298      6.456676
  N      -4.630348     -2.528224      5.085160
  H      -5.642451     -2.450713      5.217716
  H      -4.365647     -1.703114      4.538887
  H      -4.180104     -2.376600      6.019676
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.367341790412
  N      -3.526023     -3.771280      2.185760
  C      -3.524303     -4.826512      1.167019
  C      -2.953630     -6.110922      1.738348
  N      -3.691030     -6.438206      2.979364
  C      -4.996314     -7.097492      2.713176
  C      -5.968355     -6.664262      3.799274
  N      -5.966044     -5.200891      3.842794
  Mo     -4.138460     -4.468826      3.980051
  N      -3.028583     -5.358485      5.381207
  C      -2.062933     -6.287969      4.798055
  C      -2.852255     -7.240288      3.911715
  H      -1.521082     -6.866590      5.556899
  H      -1.287761     -5.766406      4.201874
  H      -3.523901     -7.838754      4.540686
  H      -2.205654     -7.924563      3.336536
  H      -6.970114     -7.063858      3.594192
  H      -5.652664     -7.093095      4.768923
  H      -5.366311     -6.749573      1.740339
  H      -4.862773     -8.191344      2.665419
  H      -2.953557     -4.555746      0.274132
  H      -4.558328     -5.008573      0.820889
  H      -1.899672     -5.951476      2.009538
  H      -3.006114     -6.957151      1.029196
  C       1.263694     -1.533550      2.639287
  N      -0.002937     -0.843179      2.867869
  C      -0.875058     -1.531223      3.815787
  C      -1.585559     -2.770288      3.255104
  C      -2.565794     -2.622144      2.057156
  C      -1.731274     -2.602624      0.750208
  C      -2.484886     -2.242642     -0.537096
  C      -3.269106     -0.941721     -0.386399
  C      -4.172690     -1.022568      0.840973
  C      -3.345995     -1.289357      2.096670
  C     -10.343937     -6.027719      6.009601
  N      -8.985351     -6.491112      5.745893
  C      -7.946418     -5.548643      6.160343
  C      -7.818781     -4.310213      5.269999
  C      -7.284723     -4.485958      3.819124
  C      -8.341636     -5.237045      2.980358
  C      -8.035373     -5.344756      1.484055
  C      -7.470578     -4.029407      0.910617
  C      -7.796898     -2.860753      1.835379
  C      -7.096555     -3.068805      3.181776
  C      -3.548998     -0.808961      8.531737
  N      -2.988903     -1.720250      7.531968
  C      -2.205483     -2.819637      8.119844
  C      -1.891941     -3.883565      7.067989
  C      -2.938098     -5.036366      6.839555
  C      -2.451275     -6.265287      7.653632
  C      -2.571640     -6.064033      9.168980
  C      -4.009748     -5.696503      9.606188
  C      -4.941487     -5.624400      8.399150
  C      -4.384149     -4.689543      7.324191
  H       1.815176     -1.767299      3.573400
  H       1.906528     -0.914888      1.999758
  H       1.086480     -2.480927      2.110225
  H       0.191521      0.095984      3.215998
  H      -0.312215     -1.858147      4.720302
  H      -1.630895     -0.810816      4.164350
  H      -0.852508     -3.551982      2.994722
  H      -2.137588     -3.211818      4.111421
  H      -1.177447     -3.549654      0.640322
  H      -0.965635     -1.830156      0.922971
  H      -1.764328     -2.170037     -1.366406
  H      -3.196538     -3.034181     -0.819444
  H      -3.854289     -0.738571     -1.295890
  H      -2.569373     -0.096591     -0.264794
  H      -4.738610     -0.086669      0.965964
  H      -4.917970     -1.826372      0.708619
  H      -4.008150     -1.247682      2.973035
  H      -2.618952     -0.469567      2.214131
  H     -10.505935     -5.704821      7.059389
  H     -10.587582     -5.176665      5.357568
  H     -11.054807     -6.831805      5.779042
  H      -8.839736     -7.374328      6.235317
  H      -8.112420     -5.186729      7.200594
  H      -6.988786     -6.088220      6.175906
  H      -7.148708     -3.610939      5.800226
  H      -8.790575     -3.791455      5.219936
  H      -8.581171     -6.208552      3.429237
  H      -9.268048     -4.654596      3.106923
  H      -8.973128     -5.608463      0.971076
  H      -7.344099     -6.177010      1.282061
  H      -7.846876     -3.853340     -0.107369
  H      -6.372709     -4.091439      0.830161
  H      -8.887215     -2.767310      1.965158
  H      -7.456357     -1.908953      1.400794
  H      -6.022487     -2.900681      3.004821
  H      -7.430074     -2.293901      3.891854
  H      -4.297914     -1.352802      9.126010
  H      -4.053294      0.025935      8.027758
  H      -2.790651     -0.398161      9.224529
  H      -2.359212     -1.191401      6.920292
  H      -2.795854     -3.243669      8.944526
  H      -1.269933     -2.442298      8.577099
  H      -1.728175     -3.368668      6.111231
  H      -0.923814     -4.346028      7.313575
  H      -1.398423     -6.477364      7.419743
  H      -3.031535     -7.152180      7.353710
  H      -2.241220     -6.986007      9.668234
  H      -1.860517     -5.287109      9.488904
  H      -4.391978     -6.424307     10.336147
  H      -4.014806     -4.721072     10.119021
  H      -5.940043     -5.275494      8.702369
  H      -5.084197     -6.633381      7.980816
  H      -4.429637     -3.660640      7.706955
  H      -5.052591     -4.718785      6.451654
  N      -4.634719     -2.531542      5.081566
  H      -5.642774     -2.481268      5.263226
  H      -4.419511     -1.706349      4.513945
  H      -4.148201     -2.357345      5.995282
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.368103420026
  N      -3.519613     -3.775520      2.186726
  C      -3.522919     -4.828535      1.165906
  C      -2.962437     -6.117797      1.739600
  N      -3.704872     -6.440971      2.979705
  C      -5.012143     -7.095376      2.709147
  C      -5.987037     -6.658015      3.792359
  N      -5.979300     -5.194358      3.836946
  Mo     -4.146778     -4.470848      3.976851
  N      -3.039262     -5.361290      5.382920
  C      -2.077542     -6.296059      4.801600
  C      -2.871371     -7.245633      3.914436
  H      -1.540625     -6.878830      5.560897
  H      -1.298309     -5.780064      4.205818
  H      -3.545459     -7.840024      4.544792
  H      -2.226419     -7.933831      3.341858
  H      -6.989170     -7.055943      3.585980
  H      -5.673121     -7.088843      4.761929
  H      -5.377831     -6.746761      1.734776
  H      -4.883527     -8.189897      2.663302
  H      -2.945638     -4.562910      0.275371
  H      -4.556749     -5.004814      0.815885
  H      -1.907747     -5.965004      2.011515
  H      -3.019175     -6.962120      1.028353
  C       1.269540     -1.548535      2.665760
  N       0.004419     -0.850933      2.882820
  C      -0.879342     -1.531973      3.824281
  C      -1.589990     -2.771083      3.263225
  C      -2.565249     -2.624971      2.060725
  C      -1.723453     -2.603406      0.758182
  C      -2.468363     -2.240079     -0.533405
  C      -3.258287     -0.941828     -0.384777
  C      -4.169482     -1.028551      0.836909
  C      -3.349533     -1.294236      2.097676
  C     -10.296453     -6.123924      5.993957
  N      -8.919527     -6.539933      5.745582
  C      -7.917986     -5.560797      6.166507
  C      -7.828478     -4.317455      5.278479
  C      -7.295865     -4.477681      3.823811
  C      -8.354948     -5.218049      2.978457
  C      -8.047532     -5.309667      1.480795
  C      -7.483804     -3.987502      0.920798
  C      -7.807238     -2.828506      1.859169
  C      -7.106986     -3.052813      3.202736
  C      -3.531306     -0.790780      8.469504
  N      -2.963291     -1.716632      7.487473
  C      -2.193763     -2.814242      8.097012
  C      -1.884335     -3.892948      7.059589
  C      -2.942980     -5.034886      6.839672
  C      -2.470567     -6.266590      7.658733
  C      -2.585809     -6.059478      9.173693
  C      -4.017987     -5.671513      9.612920
  C      -4.951729     -5.591628      8.407850
  C      -4.384569     -4.668769      7.327920
  H       1.809532     -1.787089      3.605492
  H       1.922383     -0.931571      2.034716
  H       1.092420     -2.493957      2.133041
  H       0.201880      0.087808      3.230412
  H      -0.324979     -1.856339      4.735089
  H      -1.636003     -0.807396      4.162268
  H      -0.854837     -3.551417      3.003728
  H      -2.143414     -3.213214      4.117181
  H      -1.170139     -3.550922      0.648602
  H      -0.958636     -1.831648      0.937637
  H      -1.740935     -2.162255     -1.356314
  H      -3.175899     -3.032067     -0.825209
  H      -3.838810     -0.740023     -1.297622
  H      -2.563292     -0.093658     -0.257059
  H      -4.737390     -0.093560      0.960883
  H      -4.912802     -1.833548      0.698608
  H      -4.018032     -1.255478      2.970356
  H      -2.626565     -0.471501      2.220128
  H     -10.479074     -5.799193      7.039823
  H     -10.564406     -5.287380      5.332645
  H     -10.975074     -6.955579      5.763828
  H      -8.747045     -7.415562      6.240014
  H      -8.102915     -5.206798      7.206349
  H      -6.941609     -6.065721      6.185624
  H      -7.174431     -3.602319      5.807758
  H      -8.813949     -3.824733      5.233750
  H      -8.593353     -6.194784      3.416787
  H      -9.281035     -4.636311      3.110417
  H      -8.984443     -5.569139      0.964096
  H      -7.354498     -6.138706      1.271249
  H      -7.863313     -3.800310     -0.094072
  H      -6.385828     -4.047724      0.836427
  H      -8.897259     -2.733639      1.990639
  H      -7.464204     -1.873058      1.434429
  H      -6.032309     -2.884999      3.029367
  H      -7.440297     -2.285421      3.921099
  H      -4.293008     -1.323869      9.057550
  H      -4.022065      0.041960      7.948709
  H      -2.780344     -0.377722      9.169053
  H      -2.322934     -1.198711      6.877329
  H      -2.793718     -3.223409      8.922383
  H      -1.258046     -2.439713      8.556327
  H      -1.709989     -3.391254      6.097762
  H      -0.922876     -4.363488      7.316620
  H      -1.420986     -6.493568      7.423713
  H      -3.063850     -7.146337      7.362845
  H      -2.267290     -6.984687      9.674769
  H      -1.863802     -5.291062      9.490040
  H      -4.408839     -6.391514     10.346189
  H      -4.008573     -4.694247     10.122370
  H      -5.944615     -5.228200      8.712707
  H      -5.109346     -6.600334      7.993581
  H      -4.416773     -3.637615      7.706542
  H      -5.055817     -4.694134      6.457695
  N      -4.639511     -2.541009      5.080733
  H      -5.640738     -2.509244      5.296302
  H      -4.459838     -1.716959      4.499228
  H      -4.126490     -2.355864      5.975956
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.368820811586
  N      -3.522646     -3.775178      2.191286
  C      -3.533713     -4.825186      1.167028
  C      -2.979104     -6.118899      1.740143
  N      -3.720685     -6.438865      2.983268
  C      -5.029256     -7.092321      2.713024
  C      -6.005495     -6.652126      3.794957
  N      -5.994878     -5.187102      3.838987
  Mo     -4.157751     -4.468487      3.980006
  N      -3.047090     -5.359640      5.387711
  C      -2.088564     -6.297060      4.803362
  C      -2.886924     -7.245172      3.917014
  H      -1.552967     -6.883846      5.560592
  H      -1.308372     -5.783937      4.206422
  H      -3.560093     -7.837219      4.550635
  H      -2.243965     -7.935424      3.344556
  H      -7.006996     -7.050648      3.588545
  H      -5.691860     -7.083730      4.764339
  H      -5.393796     -6.744773      1.737754
  H      -4.903154     -8.187208      2.669741
  H      -2.953125     -4.563041      0.277231
  H      -4.568356     -4.996345      0.816582
  H      -1.922753     -5.971512      2.008182
  H      -3.042272     -6.961238      1.027072
  C       1.265197     -1.559642      2.685761
  N       0.002581     -0.853290      2.890791
  C      -0.892597     -1.524538      3.828070
  C      -1.602388     -2.764931      3.269002
  C      -2.574914     -2.623261      2.063621
  C      -1.729273     -2.603549      0.763582
  C      -2.469269     -2.241054     -0.531164
  C      -3.265269     -0.945459     -0.386502
  C      -4.180109     -1.033862      0.832689
  C      -3.362574     -1.294228      2.096596
  C     -10.264426     -6.197894      5.953879
  N      -8.867512     -6.565510      5.741946
  C      -7.912717     -5.544214      6.170914
  C      -7.852694     -4.306922      5.272512
  C      -7.309266     -4.468387      3.820929
  C      -8.365562     -5.203450      2.967400
  C      -8.041011     -5.299458      1.473188
  C      -7.467285     -3.979680      0.916467
  C      -7.794676     -2.817792      1.850558
  C      -7.110773     -3.043574      3.202013
  C      -3.486212     -0.783950      8.459218
  N      -2.921857     -1.716125      7.480580
  C      -2.162493     -2.819334      8.093566
  C      -1.868432     -3.904361      7.058112
  C      -2.942531     -5.032798      6.843430
  C      -2.483033     -6.269650      7.661784
  C      -2.588616     -6.060342      9.177096
  C      -4.013603     -5.654040      9.623104
  C      -4.952253     -5.564420      8.422362
  C      -4.378960     -4.650344      7.338271
  H       1.793364     -1.802640      3.631192
  H       1.928566     -0.945779      2.062713
  H       1.087225     -2.503389      2.150269
  H       0.203833      0.085663      3.235528
  H      -0.347124     -1.844331      4.746000
  H      -1.650082     -0.794943      4.153279
  H      -0.864328     -3.542827      3.009677
  H      -2.156545     -3.208394      4.121729
  H      -1.177769     -3.552364      0.655666
  H      -0.964165     -1.832498      0.945239
  H      -1.737223     -2.159857     -1.349693
  H      -3.172653     -3.035017     -0.828090
  H      -3.844306     -0.748747     -1.301442
  H      -2.575129     -0.093442     -0.258109
  H      -4.749856     -0.099546      0.954299
  H      -4.921587     -1.840708      0.693648
  H      -4.033882     -1.256387      2.967479
  H      -2.643330     -0.468211      2.219268
  H     -10.480848     -5.860400      6.989167
  H     -10.549508     -5.385180      5.270354
  H     -10.905389     -7.059786      5.726920
  H      -8.672972     -7.426741      6.253457
  H      -8.130389     -5.188258      7.203736
  H      -6.918205     -6.010784      6.211090
  H      -7.219302     -3.571223      5.798843
  H      -8.850280     -3.840313      5.218661
  H      -8.611074     -6.179021      3.404642
  H      -9.289946     -4.616463      3.087541
  H      -8.972037     -5.557951      0.945509
  H      -7.346830     -6.130255      1.274860
  H      -7.838481     -3.792625     -0.101535
  H      -6.368523     -4.043040      0.840899
  H      -8.885499     -2.716525      1.970140
  H      -7.441358     -1.865137      1.427728
  H      -6.033332     -2.880938      3.042202
  H      -7.449966     -2.274950      3.916163
  H      -4.255642     -1.309983      9.043875
  H      -3.966867      0.052352      7.934551
  H      -2.735053     -0.376465      9.161732
  H      -2.276043     -1.204451      6.870966
  H      -2.764380     -3.219973      8.921789
  H      -1.221727     -2.453510      8.549393
  H      -1.689008     -3.408107      6.094546
  H      -0.912952     -4.387019      7.315669
  H      -1.437637     -6.511109      7.422311
  H      -3.090287     -7.140885      7.368625
  H      -2.279894     -6.989669      9.676740
  H      -1.855614     -5.300640      9.489509
  H      -4.410373     -6.368066     10.359143
  H      -3.989136     -4.676212     10.131093
  H      -5.938887     -5.188072      8.731835
  H      -5.125070     -6.571769      8.010269
  H      -4.399169     -3.618132      7.714382
  H      -5.054311     -4.671794      6.471260
  N      -4.648413     -2.552276      5.093185
  H      -5.637626     -2.547163      5.354854
  H      -4.519714     -1.728377      4.498148
  H      -4.098873     -2.353676      5.962177
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.369474482333
  N      -3.516175     -3.777460      2.194082
  C      -3.533160     -4.824340      1.166365
  C      -2.987820     -6.122931      1.739613
  N      -3.732195     -6.438658      2.983595
  C      -5.042363     -7.089208      2.710973
  C      -6.020463     -6.645126      3.790484
  N      -6.006667     -5.178883      3.833837
  Mo     -4.164098     -4.467610      3.979003
  N      -3.054565     -5.360834      5.390068
  C      -2.098907     -6.301402      4.804143
  C      -2.901116     -7.247538      3.918098
  H      -1.566304     -6.892433      5.560277
  H      -1.316658     -5.791480      4.207346
  H      -3.575632     -7.835774      4.553883
  H      -2.260223     -7.940973      3.347232
  H      -7.021691     -7.043499      3.584173
  H      -5.708289     -7.077012      4.760124
  H      -5.403284     -6.742077      1.734197
  H      -4.920088     -8.184568      2.670413
  H      -2.946302     -4.565895      0.279428
  H      -4.567498     -4.989091      0.812262
  H      -1.930411     -5.982628      2.006815
  H      -3.056958     -6.963201      1.024789
  C       1.269565     -1.575955      2.717114
  N       0.009868     -0.859612      2.906435
  C      -0.899990     -1.520022      3.837046
  C      -1.607028     -2.761421      3.277611
  C      -2.574454     -2.623753      2.067505
  C      -1.722730     -2.604119      0.771560
  C      -2.455218     -2.239317     -0.526958
  C      -3.257821     -0.946970     -0.384987
  C      -4.178385     -1.039578      0.829865
  C      -3.365143     -1.296575      2.097585
  C     -10.223034     -6.263968      5.929495
  N      -8.813602     -6.593374      5.736413
  C      -7.894017     -5.543940      6.173957
  C      -7.861424     -4.305628      5.276311
  C      -7.320005     -4.459322      3.822827
  C      -8.380229     -5.188524      2.968997
  C      -8.056498     -5.279752      1.473961
  C      -7.485240     -3.957033      0.920520
  C      -7.808442     -2.798776      1.860964
  C      -7.123757     -3.030615      3.210884
  C      -3.470371     -0.770201      8.411110
  N      -2.900981     -1.714061      7.446078
  C      -2.149450     -2.813858      8.075566
  C      -1.860320     -3.912687      7.053296
  C      -2.944404     -5.032721      6.844202
  C      -2.493974     -6.271556      7.663913
  C      -2.592471     -6.057621      9.179001
  C      -4.012362     -5.638064      9.629027
  C      -4.954568     -5.545323      8.431080
  C      -4.377869     -4.639749      7.341592
  H       1.782233     -1.824854      3.669635
  H       1.946228     -0.965557      2.105099
  H       1.091714     -2.517270      2.177277
  H       0.214701      0.079339      3.248947
  H      -0.367193     -1.835299      4.764109
  H      -1.658884     -0.784949      4.146349
  H      -0.865644     -3.536916      3.020069
  H      -2.164650     -3.206389      4.127344
  H      -1.173890     -3.554577      0.664622
  H      -0.956744     -1.834987      0.958180
  H      -1.716887     -2.152516     -1.339271
  H      -3.153411     -3.034678     -0.832502
  H      -3.833823     -0.753712     -1.302593
  H      -2.572965     -0.091263     -0.253123
  H      -4.750899     -0.106630      0.949719
  H      -4.917032     -1.848552      0.687358
  H      -4.039652     -1.261542      2.966286
  H      -2.649705     -0.467624      2.222826
  H     -10.459822     -5.922039      6.958757
  H     -10.523397     -5.466933      5.234135
  H     -10.836063     -7.146664      5.705237
  H      -8.600667     -7.446177      6.254915
  H      -8.131938     -5.195140      7.204778
  H      -6.886306     -5.980285      6.221287
  H      -7.240041     -3.558807      5.801199
  H      -8.867767     -3.858057      5.225151
  H      -8.623041     -6.166558      3.402824
  H      -9.303650     -4.600574      3.091457
  H      -8.986941     -5.538410      0.945392
  H      -7.360406     -6.108360      1.273932
  H      -7.862311     -3.765749     -0.094549
  H      -6.386820     -4.018918      0.838780
  H      -8.898831     -2.695486      1.982722
  H      -7.453628     -1.845394      1.440840
  H      -6.046477     -2.867663      3.052674
  H      -7.463477     -2.265952      3.928717
  H      -4.247493     -1.287348      8.993671
  H      -3.942363      0.063051      7.873753
  H      -2.724033     -0.358968      9.116444
  H      -2.249585     -1.210469      6.835817
  H      -2.755489     -3.201449      8.907038
  H      -1.207599     -2.448402      8.529165
  H      -1.671662     -3.428523      6.085474
  H      -0.910896     -4.401955      7.321107
  H      -1.451687     -6.523638      7.421829
  H      -3.111089     -7.137054      7.373962
  H      -2.290168     -6.988662      9.679428
  H      -1.852259     -5.302972      9.486833
  H      -4.412736     -6.346118     10.368940
  H      -3.977754     -4.658579     10.133296
  H      -5.937002     -5.159808      8.742725
  H      -5.137545     -6.552793      8.023172
  H      -4.391895     -3.605657      7.712185
  H      -5.055348     -4.663308      6.476238
  N      -4.652049     -2.565500      5.101288
  H      -5.625899     -2.588600      5.412423
  H      -4.578731     -1.742766      4.495292
  H      -4.065356     -2.351648      5.941466
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.370065725023
  N      -3.515103     -3.782276      2.204005
  C      -3.536093     -4.824932      1.171583
  C      -2.997510     -6.127932      1.742845
  N      -3.744302     -6.442718      2.986989
  C      -5.055329     -7.091377      2.710820
  C      -6.036045     -6.646200      3.787981
  N      -6.020218     -5.178951      3.833118
  Mo     -4.174101     -4.472308      3.983306
  N      -3.062576     -5.366894      5.395275
  C      -2.109843     -6.310021      4.806525
  C      -2.915405     -7.254356      3.921487
  H      -1.578857     -6.904502      5.561280
  H      -1.326597     -5.802380      4.209302
  H      -3.590957     -7.839561      4.559069
  H      -2.276568     -7.950188      3.351291
  H      -7.036894     -7.044021      3.579967
  H      -5.726638     -7.079902      4.757627
  H      -5.412518     -6.743661      1.732779
  H      -4.935442     -8.186997      2.671249
  H      -2.943909     -4.567458      0.287779
  H      -4.569977     -4.984512      0.813826
  H      -1.939353     -5.993334      2.009751
  H      -3.071092     -6.965484      1.025393
  C       1.262159     -1.576459      2.753470
  N       0.002995     -0.855436      2.930022
  C      -0.917973     -1.510568      3.853185
  C      -1.618395     -2.754541      3.292003
  C      -2.583074     -2.622763      2.078882
  C      -1.727844     -2.597849      0.785468
  C      -2.456743     -2.230998     -0.514710
  C      -3.270758     -0.945415     -0.371566
  C      -4.194405     -1.047805      0.840486
  C      -3.382065     -1.300835      2.109851
  C     -10.216635     -6.310634      5.888094
  N      -8.798253     -6.615967      5.719728
  C      -7.905565     -5.548400      6.168682
  C      -7.882202     -4.309783      5.271342
  C      -7.331941     -4.458151      3.820141
  C      -8.389035     -5.180108      2.956168
  C      -8.051183     -5.268835      1.463802
  C      -7.473155     -3.945287      0.918100
  C      -7.799090     -2.788722      1.860099
  C      -7.128531     -3.026828      3.215913
  C      -3.413530     -0.746946      8.346618
  N      -2.846634     -1.710761      7.399421
  C      -2.114522     -2.811776      8.050158
  C      -1.839589     -3.930133      7.045546
  C      -2.940603     -5.035923      6.847423
  C      -2.501600     -6.277823      7.668208
  C      -2.585359     -6.056884      9.183190
  C      -3.996016     -5.616696      9.642731
  C      -4.946464     -5.517923      8.451621
  C      -4.366955     -4.625186      7.352982
  H       1.761070     -1.831814      3.711736
  H       1.949212     -0.965516      2.153632
  H       1.087874     -2.514625      2.206864
  H       0.207994      0.083453      3.272616
  H      -0.396125     -1.821172      4.788232
  H      -1.680487     -0.773545      4.148898
  H      -0.871892     -3.525453      3.034866
  H      -2.176550     -3.203350      4.138924
  H      -1.178137     -3.547692      0.676986
  H      -0.963370     -1.828217      0.976960
  H      -1.714136     -2.134133     -1.322058
  H      -3.147018     -3.029940     -0.829196
  H      -3.846032     -0.755922     -1.290490
  H      -2.594177     -0.083667     -0.236007
  H      -4.773180     -0.118709      0.961263
  H      -4.927531     -1.861406      0.694399
  H      -4.057734     -1.272767      2.978197
  H      -2.673292     -0.466507      2.237775
  H     -10.474730     -5.961718      6.909831
  H     -10.520866     -5.526992      5.179214
  H     -10.809660     -7.207267      5.664983
  H      -8.578121     -7.461910      6.246754
  H      -8.164973     -5.203949      7.195807
  H      -6.890394     -5.965275      6.229181
  H      -7.271395     -3.557081      5.800317
  H      -8.892773     -3.872474      5.214791
  H      -8.635902     -6.159482      3.385130
  H      -9.311332     -4.588959      3.071313
  H      -8.976281     -5.525864      0.925103
  H      -7.353381     -6.097444      1.269985
  H      -7.844837     -3.749869     -0.098229
  H      -6.374282     -4.008923      0.841558
  H      -8.890075     -2.680424      1.972426
  H      -7.436048     -1.835897      1.445457
  H      -6.049228     -2.866164      3.070155
  H      -7.474102     -2.264656      3.933406
  H      -4.204138     -1.245796      8.927198
  H      -3.867940      0.085826      7.793375
  H      -2.669326     -0.336792      9.054786
  H      -2.183595     -1.223313      6.788389
  H      -2.728999     -3.177538      8.885475
  H      -1.168661     -2.453856      8.501198
  H      -1.639369     -3.463153      6.071664
  H      -0.899327     -4.430973      7.324559
  H      -1.464816     -6.545680      7.419280
  H      -3.133590     -7.135087      7.385398
  H      -2.291626     -6.990225      9.684573
  H      -1.833022     -5.310580      9.482207
  H      -4.399933     -6.315740     10.389373
  H      -3.944474     -4.635154     10.141720
  H      -5.921518     -5.118336      8.768943
  H      -5.146066     -6.525071      8.049990
  H      -4.368426     -3.588582      7.716638
  H      -5.050518     -4.648936      6.492608
  N      -4.659786     -2.581234      5.112307
  H      -5.617467     -2.629348      5.467262
  H      -4.636659     -1.761095      4.498746
  H      -4.042505     -2.351632      5.926522
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.370785183723
  N      -3.506765     -3.785684      2.207042
  C      -3.532738     -4.824283      1.169767
  C      -3.002509     -6.131956      1.739823
  N      -3.751511     -6.443602      2.985162
  C      -5.063960     -7.090272      2.706456
  C      -6.046917     -6.642583      3.781143
  N      -6.029007     -5.173618      3.827093
  Mo     -4.178108     -4.472325      3.981744
  N      -3.066227     -5.369371      5.395923
  C      -2.115546     -6.315063      4.804393
  C      -2.924394     -7.257713      3.920068
  H      -1.586959     -6.913455      5.557756
  H      -1.330884     -5.809417      4.207624
  H      -3.601351     -7.839145      4.559654
  H      -2.287924     -7.956549      3.351040
  H      -7.047384     -7.040021      3.572440
  H      -5.740134     -7.077144      4.751129
  H      -5.417302     -6.742787      1.726954
  H      -4.946958     -8.186227      2.668950
  H      -2.934268     -4.568471      0.289488
  H      -4.566110     -4.977171      0.807932
  H      -1.943420     -6.004296      2.005976
  H      -3.082008     -6.967345      1.020703
  C       1.262723     -1.579407      2.789504
  N       0.004783     -0.851679      2.947429
  C      -0.930848     -1.497580      3.862348
  C      -1.622788     -2.745267      3.300484
  C      -2.582382     -2.621705      2.081936
  C      -1.721627     -2.597153      0.792623
  C      -2.444561     -2.231942     -0.511469
  C      -3.269223     -0.952130     -0.372802
  C      -4.197491     -1.058985      0.835590
  C      -3.387602     -1.303809      2.108309
  C     -10.185947     -6.343907      5.886660
  N      -8.761329     -6.626195      5.727665
  C      -7.890741     -5.539726      6.175197
  C      -7.885598     -4.304076      5.273397
  C      -7.339236     -4.450842      3.820445
  C      -8.402071     -5.164542      2.955970
  C      -8.063465     -5.253112      1.463528
  C      -7.481996     -3.930215      0.918914
  C      -7.800230     -2.774204      1.864470
  C      -7.132029     -3.018013      3.220374
  C      -3.411662     -0.742047      8.296418
  N      -2.837256     -1.716851      7.364511
  C      -2.108413     -2.809630      8.033526
  C      -1.832845     -3.941603      7.044772
  C      -2.940813     -5.041063      6.848001
  C      -2.508526     -6.285413      7.667893
  C      -2.585939     -6.061948      9.182851
  C      -3.992213     -5.612188      9.646599
  C      -4.946124     -5.511231      8.458309
  C      -4.365485     -4.624616      7.355184
  H       1.744071     -1.839813      3.755486
  H       1.962843     -0.970209      2.203184
  H       1.092843     -2.515257      2.237503
  H       0.209902      0.087982      3.287776
  H      -0.423961     -1.801062      4.808136
  H      -1.697289     -0.757206      4.139190
  H      -0.870340     -3.511607      3.046816
  H      -2.184420     -3.196649      4.143967
  H      -1.172962     -3.547875      0.686769
  H      -0.957446     -1.827863      0.987365
  H      -1.696308     -2.127793     -1.312696
  H      -3.126432     -3.035255     -0.833401
  H      -3.842534     -0.769525     -1.294367
  H      -2.600475     -0.084508     -0.235988
  H      -4.782380     -0.133195      0.952863
  H      -4.924783     -1.877521      0.688171
  H      -4.064443     -1.279456      2.975599
  H      -2.684631     -0.464626      2.236326
  H     -10.453598     -5.984780      6.902316
  H     -10.501317     -5.576208      5.165309
  H     -10.761841     -7.254378      5.674882
  H      -8.529032     -7.463594      6.263256
  H      -8.161142     -5.196264      7.199754
  H      -6.867875     -5.936809      6.240089
  H      -7.280668     -3.543840      5.798294
  H      -8.900737     -3.877243      5.219283
  H      -8.650689     -6.144437      3.382757
  H      -9.321032     -4.568392      3.071217
  H      -8.988148     -5.508042      0.923179
  H      -7.366725     -6.082712      1.270990
  H      -7.857868     -3.730866     -0.095126
  H      -6.383720     -3.997390      0.837151
  H      -8.890518     -2.659179      1.977135
  H      -7.431331     -1.822988      1.451098
  H      -6.052005     -2.862115      3.076654
  H      -7.475371     -2.257081      3.939929
  H      -4.206882     -1.233533      8.877079
  H      -3.861363      0.084380      7.729822
  H      -2.673048     -0.323468      9.005376
  H      -2.171116     -1.235914      6.751761
  H      -2.725638     -3.163333      8.872125
  H      -1.163198     -2.447325      8.482052
  H      -1.621150     -3.487024      6.067576
  H      -0.898867     -4.446300      7.337775
  H      -1.474381     -6.561080      7.416667
  H      -3.147878     -7.137826      7.386664
  H      -2.296396     -6.996704      9.684111
  H      -1.828341     -5.319404      9.478176
  H      -4.397796     -6.306809     10.396504
  H      -3.932956     -4.629555     10.142659
  H      -5.917836     -5.105052      8.777732
  H      -5.153305     -6.518176      8.059820
  H      -4.364809     -3.586272      7.713447
  H      -5.050350     -4.653332      6.496100
  N      -4.660721     -2.594292      5.120080
  H      -5.595567     -2.670496      5.526143
  H      -4.696465     -1.778027      4.502089
  H      -4.008206     -2.346148      5.901771
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.366173440276
  N      -3.481046     -3.766220      2.202493
  C      -3.503234     -4.823969      1.146123
  C      -2.997077     -6.150398      1.718754
  N      -3.763141     -6.461923      2.971787
  C      -5.096551     -7.101130      2.688926
  C      -6.088149     -6.647680      3.769182
  N      -6.057675     -5.152908      3.829649
  Mo     -4.184954     -4.439871      3.993869
  N      -3.072939     -5.385955      5.410454
  C      -2.116406     -6.368893      4.821126
  C      -2.940368     -7.298126      3.919030
  H      -1.603582     -6.973405      5.579640
  H      -1.318742     -5.873439      4.233644
  H      -3.635773     -7.869558      4.547188
  H      -2.312712     -8.005149      3.351438
  H      -7.092132     -7.032407      3.553619
  H      -5.792579     -7.088145      4.739814
  H      -5.440939     -6.746114      1.709528
  H      -4.989122     -8.197803      2.647214
  H      -2.895477     -4.568102      0.273970
  H      -4.535633     -4.958289      0.774801
  H      -1.939487     -6.038046      1.997718
  H      -3.081165     -6.985289      1.000535
  C       1.317988     -1.524824      2.790010
  N       0.058922     -0.801313      2.939628
  C      -0.875941     -1.441433      3.860657
  C      -1.559895     -2.695965      3.308452
  C      -2.522998     -2.589431      2.075023
  C      -1.654573     -2.581821      0.792866
  C      -2.374437     -2.234434     -0.517327
  C      -3.203178     -0.957879     -0.400340
  C      -4.136199     -1.051940      0.804874
  C      -3.331721     -1.275943      2.082856
  C     -10.191612     -6.427683      5.918736
  N      -8.763837     -6.678650      5.743484
  C      -7.914210     -5.571995      6.181306
  C      -7.945556     -4.335406      5.277267
  C      -7.405909     -4.451630      3.820997
  C      -8.436082     -5.191767      2.938797
  C      -8.087734     -5.241956      1.447748
  C      -7.564757     -3.885520      0.924950
  C      -7.944861     -2.764744      1.885428
  C      -7.267831     -2.999033      3.237081
  C      -3.395439     -0.749674      8.195780
  N      -2.810890     -1.752874      7.307080
  C      -2.090167     -2.825921      8.017600
  C      -1.821187     -3.973700      7.053540
  C      -2.942483     -5.063973      6.877591
  C      -2.525256     -6.314727      7.699703
  C      -2.588282     -6.088668      9.215353
  C      -3.981982     -5.617306      9.689298
  C      -4.941742     -5.502883      8.509277
  C      -4.356769     -4.627033      7.399140
  H       1.800827     -1.775145      3.757130
  H       2.017207     -0.920800      2.198027
  H       1.152089     -2.465575      2.246385
  H       0.256279      0.142515      3.273374
  H      -0.374685     -1.736434      4.811741
  H      -1.643889     -0.699820      4.128531
  H      -0.808240     -3.465539      3.067785
  H      -2.131691     -3.141929      4.167218
  H      -1.104975     -3.532858      0.702289
  H      -0.890721     -1.811368      0.981988
  H      -1.625137     -2.139239     -1.318085
  H      -3.051676     -3.044656     -0.828434
  H      -3.773443     -0.790620     -1.326167
  H      -2.537662     -0.086774     -0.274482
  H      -4.727510     -0.129206      0.905113
  H      -4.858447     -1.879194      0.665408
  H      -4.008555     -1.247160      2.945733
  H      -2.631747     -0.434459      2.205592
  H     -10.456798     -6.074818      6.937093
  H     -10.534292     -5.667327      5.202963
  H     -10.751843     -7.348776      5.713258
  H      -8.508653     -7.510163      6.277124
  H      -8.183630     -5.232504      7.206429
  H      -6.882825     -5.947115      6.241049
  H      -7.356802     -3.559058      5.800857
  H      -8.972029     -3.936319      5.231688
  H      -8.649202     -6.185330      3.348157
  H      -9.378270     -4.635045      3.058946
  H      -8.997986     -5.526557      0.898503
  H      -7.357300     -6.039134      1.246732
  H      -7.945376     -3.687132     -0.086998
  H      -6.463486     -3.895895      0.847044
  H      -9.039646     -2.706695      1.994216
  H      -7.623356     -1.789083      1.491532
  H      -6.203765     -2.778335      3.083156
  H      -7.645306     -2.270699      3.972585
  H      -4.199284     -1.222824      8.778971
  H      -3.837727      0.058325      7.598696
  H      -2.667603     -0.308108      8.901593
  H      -2.135322     -1.294695      6.686118
  H      -2.711943     -3.155321      8.861631
  H      -1.146551     -2.454953      8.462009
  H      -1.610029     -3.527888      6.070643
  H      -0.891130     -4.483977      7.344646
  H      -1.497309     -6.606458      7.444365
  H      -3.177313     -7.158163      7.424252
  H      -2.308820     -7.026452      9.715907
  H      -1.817312     -5.358477      9.503335
  H      -4.390668     -6.304328     10.443560
  H      -3.904260     -4.635515     10.182999
  H      -5.903840     -5.080306      8.835194
  H      -5.168547     -6.505702      8.113575
  H      -4.336724     -3.588916      7.755705
  H      -5.051755     -4.648504      6.552754
  N      -4.660460     -2.492381      5.147068
  H      -5.601045     -2.545753      5.551361
  H      -4.680937     -1.671553      4.532630
  H      -4.013328     -2.239884      5.935445
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.368310544656
  N      -3.474697     -3.775620      2.222451
  C      -3.498055     -4.822123      1.160207
  C      -3.001535     -6.152939      1.726753
  N      -3.772989     -6.466678      2.973372
  C      -5.102639     -7.101819      2.679661
  C      -6.097563     -6.652759      3.754706
  N      -6.067120     -5.161173      3.822815
  Mo     -4.195905     -4.452391      3.999602
  N      -3.084191     -5.397695      5.412383
  C      -2.134147     -6.381469      4.822006
  C      -2.958344     -7.306377      3.919850
  H      -1.625262     -6.989572      5.580211
  H      -1.334524     -5.888421      4.235798
  H      -3.656918     -7.875316      4.546864
  H      -2.331981     -8.015124      3.353021
  H      -7.100111     -7.036324      3.533335
  H      -5.807005     -7.098340      4.724250
  H      -5.440126     -6.742432      1.699362
  H      -4.996299     -8.198389      2.634751
  H      -2.881166     -4.563904      0.294793
  H      -4.528478     -4.948597      0.781000
  H      -1.944242     -6.048188      2.009315
  H      -3.088506     -6.982450      1.002840
  C       1.301875     -1.503720      2.834634
  N       0.037802     -0.784792      2.967485
  C      -0.904010     -1.423884      3.881880
  C      -1.573960     -2.686495      3.331656
  C      -2.530996     -2.593213      2.094816
  C      -1.657378     -2.586514      0.816346
  C      -2.370141     -2.243583     -0.499075
  C      -3.210330     -0.973192     -0.388511
  C      -4.149575     -1.072063      0.811645
  C      -3.349429     -1.285851      2.094343
  C     -10.197698     -6.446854      5.884973
  N      -8.767948     -6.696016      5.720189
  C      -7.923044     -5.590845      6.170513
  C      -7.950083     -4.347794      5.276320
  C      -7.409591     -4.455879      3.820210
  C      -8.446689     -5.179169      2.931971
  C      -8.094829     -5.224908      1.441553
  C      -7.558867     -3.870280      0.927664
  C      -7.927563     -2.751227      1.895655
  C      -7.257348     -3.000838      3.248447
  C      -3.331978     -0.714934      8.129413
  N      -2.770649     -1.743803      7.253291
  C      -2.063771     -2.816181      7.979350
  C      -1.811217     -3.987532      7.037655
  C      -2.943256     -5.069704      6.875007
  C      -2.526619     -6.318656      7.698471
  C      -2.574931     -6.083520      9.213227
  C      -3.962090     -5.600734      9.696709
  C      -4.932466     -5.489289      8.524406
  C      -4.352814     -4.624570      7.402739
  H       1.772125     -1.752443      3.808633
  H       2.006770     -0.896113      2.252921
  H       1.147715     -2.445122      2.288308
  H       0.227995      0.161668      3.297979
  H      -0.412118     -1.708710      4.841274
  H      -1.679786     -0.684901      4.134696
  H      -0.813595     -3.449546      3.096135
  H      -2.143080     -3.133767      4.186540
  H      -1.106460     -3.537400      0.730635
  H      -0.895513     -1.814314      1.007865
  H      -1.614683     -2.141707     -1.293393
  H      -3.038160     -3.058976     -0.817403
  H      -3.776802     -0.812725     -1.318018
  H      -2.553242     -0.095871     -0.260343
  H      -4.748750     -0.153576      0.906746
  H      -4.864156     -1.904748      0.670397
  H      -4.029510     -1.259397      2.955151
  H      -2.656869     -0.437882      2.216739
  H     -10.470329     -6.092848      6.901011
  H     -10.536247     -5.688008      5.165390
  H     -10.754799     -7.369480      5.677061
  H      -8.515699     -7.529124      6.253206
  H      -8.199363     -5.259215      7.196507
  H      -6.891029     -5.964284      6.232450
  H      -7.359429     -3.578165      5.806262
  H      -8.974861     -3.943774      5.232550
  H      -8.670280     -6.173458      3.334801
  H      -9.382832     -4.612134      3.052914
  H      -9.005560     -5.499587      0.887886
  H      -7.369843     -6.026634      1.238872
  H      -7.938552     -3.661711     -0.082739
  H      -6.458075     -3.891608      0.848380
  H      -9.021979     -2.680971      2.002529
  H      -7.594020     -1.776854      1.508036
  H      -6.189599     -2.789986      3.101893
  H      -7.630698     -2.274487      3.987882
  H      -4.141109     -1.162278      8.725642
  H      -3.762276      0.091525      7.521170
  H      -2.591963     -0.275433      8.823731
  H      -2.091509     -1.307513      6.620663
  H      -2.686701     -3.120536      8.832163
  H      -1.113236     -2.450506      8.413012
  H      -1.591933     -3.563711      6.047077
  H      -0.888036     -4.503605      7.341399
  H      -1.502738     -6.618228      7.435476
  H      -3.186726     -7.159147      7.432371
  H      -2.296551     -7.020341      9.716472
  H      -1.797160     -5.355980      9.490419
  H      -4.367945     -6.280089     10.459663
  H      -3.874243     -4.615804     10.182877
  H      -5.889503     -5.059154      8.855734
  H      -5.168896     -6.493839      8.137619
  H      -4.328791     -3.583023      7.748805
  H      -5.054385     -4.653348      6.561002
  N      -4.670216     -2.516607      5.156666
  H      -5.595548     -2.589689      5.591560
  H      -4.726912     -1.699181      4.540414
  H      -4.002862     -2.254538      5.927278
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.371262994439
  N      -3.455123     -3.796003      2.240964
  C      -3.479055     -4.829705      1.176360
  C      -2.994773     -6.162987      1.739079
  N      -3.772357     -6.474167      2.977286
  C      -5.096175     -7.103245      2.670963
  C      -6.094512     -6.658568      3.737837
  N      -6.062505     -5.173388      3.816049
  Mo     -4.194491     -4.469964      4.002121
  N      -3.083067     -5.407832      5.411345
  C      -2.144776     -6.394830      4.823950
  C      -2.969650     -7.314838      3.924345
  H      -1.644276     -7.007305      5.584008
  H      -1.340271     -5.908398      4.239527
  H      -3.672788     -7.877996      4.551670
  H      -2.345881     -8.028517      3.360834
  H      -7.095741     -7.039105      3.507949
  H      -5.812030     -7.111490      4.706191
  H      -5.424929     -6.739231      1.689260
  H      -4.991818     -8.199862      2.622816
  H      -2.850097     -4.571587      0.319862
  H      -4.506541     -4.947474      0.786611
  H      -1.937644     -6.067007      2.025173
  H      -3.086022     -6.988125      1.010894
  C       1.277516     -1.464256      2.831927
  N       0.005671     -0.756333      2.955633
  C      -0.930846     -1.394233      3.876023
  C      -1.583748     -2.671393      3.340305
  C      -2.540892     -2.600476      2.107007
  C      -1.667170     -2.581593      0.828122
  C      -2.376097     -2.235871     -0.489450
  C      -3.238606     -0.979980     -0.373017
  C      -4.181713     -1.102857      0.821944
  C      -3.380806     -1.306309      2.106110
  C     -10.205945     -6.406014      5.882839
  N      -8.779685     -6.678467      5.720738
  C      -7.918931     -5.585656      6.172554
  C      -7.928249     -4.341878      5.280218
  C      -7.391951     -4.457726      3.823710
  C      -8.447009     -5.157716      2.937828
  C      -8.093266     -5.217881      1.448527
  C      -7.522973     -3.878864      0.931942
  C      -7.863945     -2.746385      1.896356
  C      -7.207162     -3.007420      3.254482
  C      -3.318910     -0.705662      8.098195
  N      -2.775886     -1.751802      7.228501
  C      -2.066770     -2.815708      7.964571
  C      -1.810458     -4.004507      7.043643
  C      -2.945035     -5.082473      6.872035
  C      -2.532495     -6.332629      7.693437
  C      -2.580837     -6.096579      9.208002
  C      -3.966724     -5.607949      9.691125
  C      -4.937429     -5.495595      8.518449
  C      -4.355136     -4.635009      7.394923
  H       1.745115     -1.703335      3.809885
  H       1.979131     -0.852032      2.250929
  H       1.135547     -2.410050      2.289531
  H       0.186501      0.195827      3.274638
  H      -0.436995     -1.661167      4.840105
  H      -1.716042     -0.661001      4.117019
  H      -0.811221     -3.423753      3.107889
  H      -2.143033     -3.118790      4.194342
  H      -1.110424     -3.528930      0.739338
  H      -0.910576     -1.805155      1.024990
  H      -1.615176     -2.112181     -1.275614
  H      -3.027168     -3.058330     -0.824523
  H      -3.803446     -0.822826     -1.304226
  H      -2.597570     -0.092260     -0.234809
  H      -4.799035     -0.196423      0.919138
  H      -4.878128     -1.947589      0.673813
  H      -4.061056     -1.293298      2.967798
  H      -2.703091     -0.446257      2.229408
  H     -10.473053     -6.039750      6.895984
  H     -10.532179     -5.647763      5.156724
  H     -10.776573     -7.322136      5.682238
  H      -8.541524     -7.514226      6.256332
  H      -8.191671     -5.251015      7.198706
  H      -6.891537     -5.972313      6.233675
  H      -7.324440     -3.583630      5.809628
  H      -8.945838     -3.919475      5.238641
  H      -8.693607     -6.146262      3.342574
  H      -9.368400     -4.566241      3.055949
  H      -9.008144     -5.474592      0.892923
  H      -7.385281     -6.036081      1.251914
  H      -7.896907     -3.663573     -0.079339
  H      -6.423763     -3.930907      0.853447
  H      -8.956597     -2.646456      1.998739
  H      -7.502982     -1.782748      1.505751
  H      -6.131960     -2.822983      3.117674
  H      -7.568515     -2.272225      3.990865
  H      -4.123599     -1.136168      8.712433
  H      -3.749943      0.096072      7.483814
  H      -2.566350     -0.262647      8.776460
  H      -2.103242     -1.328396      6.581208
  H      -2.687727     -3.105868      8.824432
  H      -1.114934     -2.443422      8.389452
  H      -1.572457     -3.598251      6.050598
  H      -0.895624     -4.521178      7.371702
  H      -1.509157     -6.635049      7.431376
  H      -3.195121     -7.170931      7.425619
  H      -2.306012     -7.034574      9.711310
  H      -1.800632     -5.371401      9.485481
  H      -4.374839     -6.284449     10.455666
  H      -3.875330     -4.622113     10.175209
  H      -5.893031     -5.061065      8.848724
  H      -5.178074     -6.500010      8.133702
  H      -4.332430     -3.591549      7.736114
  H      -5.055536     -4.668511      6.550746
  N      -4.664382     -2.550186      5.158051
  H      -5.564919     -2.649106      5.636923
  H      -4.771613     -1.739959      4.539921
  H      -3.967348     -2.273495      5.900504
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.372732860708
  N      -3.443926     -3.802420      2.257317
  C      -3.467126     -4.822146      1.185891
  C      -2.993718     -6.159750      1.741658
  N      -3.779409     -6.473650      2.971173
  C      -5.099185     -7.098332      2.652482
  C      -6.101292     -6.659442      3.714537
  N      -6.069451     -5.178888      3.799011
  Mo     -4.204508     -4.480730      3.999292
  N      -3.096905     -5.417087      5.407375
  C      -2.164475     -6.403206      4.819876
  C      -2.987337     -7.317889      3.918391
  H      -1.669837     -7.020672      5.579962
  H      -1.356153     -5.918492      4.239523
  H      -3.695162     -7.878575      4.542956
  H      -2.364215     -8.033816      3.356870
  H      -7.101587     -7.038132      3.476935
  H      -5.825714     -7.118143      4.682229
  H      -5.420907     -6.728766      1.670279
  H      -4.995965     -8.194914      2.599305
  H      -2.826682     -4.560691      0.338673
  H      -4.491363     -4.930776      0.784769
  H      -1.937465     -6.071313      2.033661
  H      -3.085947     -6.979057      1.007091
  C       1.252957     -1.417425      2.884159
  N      -0.026982     -0.720715      2.992457
  C      -0.968011     -1.365192      3.903258
  C      -1.601096     -2.651492      3.365597
  C      -2.549783     -2.597221      2.126552
  C      -1.667577     -2.572500      0.853536
  C      -2.367861     -2.235436     -0.471116
  C      -3.251740     -0.992871     -0.362859
  C      -4.202622     -1.128271      0.824879
  C      -3.407024     -1.314255      2.115443
  C     -10.182420     -6.398671      5.905849
  N      -8.755977     -6.668698      5.737229
  C      -7.896981     -5.567897      6.173608
  C      -7.917509     -4.331736      5.271455
  C      -7.391335     -4.459063      3.812701
  C      -8.456706     -5.157282      2.938072
  C      -8.106897     -5.234885      1.448368
  C      -7.524821     -3.906146      0.917622
  C      -7.850936     -2.760189      1.872047
  C      -7.196755     -3.014620      3.232986
  C      -3.225799     -0.683712      8.043456
  N      -2.711523     -1.757423      7.188587
  C      -2.035670     -2.830125      7.942697
  C      -1.799857     -4.038954      7.042097
  C      -2.954845     -5.095702      6.867091
  C      -2.561749     -6.352739      7.686167
  C      -2.601569     -6.114760      9.200777
  C      -3.977590     -5.602149      9.688172
  C      -4.950487     -5.477611      8.518265
  C      -4.358635     -4.629192      7.390311
  H       1.708219     -1.656211      3.868209
  H       1.957502     -0.796357      2.315987
  H       1.127663     -2.362512      2.336016
  H       0.141454      0.233716      3.311513
  H      -0.482439     -1.623583      4.874302
  H      -1.763446     -0.638891      4.131901
  H      -0.816292     -3.393615      3.139819
  H      -2.159827     -3.102797      4.213688
  H      -1.102773     -3.515802      0.770943
  H      -0.918940     -1.789280      1.054821
  H      -1.599471     -2.097440     -1.247764
  H      -3.001072     -3.068001     -0.816603
  H      -3.811421     -0.846307     -1.299070
  H      -2.626324     -0.094548     -0.220473
  H      -4.836277     -0.232177      0.914777
  H      -4.882888     -1.985302      0.673562
  H      -4.091273     -1.308188      2.974253
  H      -2.742628     -0.443649      2.238176
  H     -10.442815     -6.016888      6.915101
  H     -10.517031     -5.653337      5.169927
  H     -10.751065     -7.320260      5.724688
  H      -8.511657     -7.497356      6.281126
  H      -8.164577     -5.225585      7.198740
  H      -6.866746     -5.948554      6.230230
  H      -7.310622     -3.569009      5.790466
  H      -8.935687     -3.909908      5.233993
  H      -8.708454     -6.141104      3.352222
  H      -9.372114     -4.556027      3.054036
  H      -9.024538     -5.490247      0.896502
  H      -7.405245     -6.060448      1.259498
  H      -7.900310     -3.696297     -0.094371
  H      -6.426460     -3.971382      0.835813
  H      -8.942378     -2.646407      1.974556
  H      -7.479303     -1.804768      1.470770
  H      -6.119264     -2.842141      3.096288
  H      -7.551552     -2.270361      3.963461
  H      -4.045207     -1.080362      8.661280
  H      -3.629760      0.123246      7.417223
  H      -2.461941     -0.255313      8.718514
  H      -2.025058     -1.361938      6.537949
  H      -2.668974     -3.091616      8.803393
  H      -1.077060     -2.475981      8.367931
  H      -1.538847     -3.653900      6.046422
  H      -0.901738     -4.571318      7.391103
  H      -1.544064     -6.672329      7.421841
  H      -3.239270     -7.179753      7.419371
  H      -2.340860     -7.057123      9.703735
  H      -1.808412     -5.402252      9.475217
  H      -4.393913     -6.269883     10.456229
  H      -3.868299     -4.616374     10.169069
  H      -5.898190     -5.026827      8.850126
  H      -5.208830     -6.479082      8.136925
  H      -4.323545     -3.584190      7.726386
  H      -5.060927     -4.660415      6.547052
  N      -4.674873     -2.576499      5.158108
  H      -5.565665     -2.689289      5.650830
  H      -4.800792     -1.766438      4.544079
  H      -3.969543     -2.300544      5.894686
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.373947843203
  N      -3.428759     -3.818943      2.278553
  C      -3.457639     -4.825073      1.202501
  C      -2.997702     -6.167130      1.752852
  N      -3.788906     -6.479383      2.975151
  C      -5.105666     -7.097168      2.647605
  C      -6.109593     -6.660317      3.704908
  N      -6.073580     -5.185645      3.795804
  Mo     -4.209995     -4.496797      4.002263
  N      -3.101928     -5.425889      5.407254
  C      -2.179785     -6.413670      4.819193
  C      -3.006375     -7.324990      3.922501
  H      -1.687978     -7.034108      5.578704
  H      -1.369938     -5.933676      4.237199
  H      -3.717432     -7.879496      4.549103
  H      -2.387562     -8.046760      3.363472
  H      -7.109752     -7.034406      3.459393
  H      -5.842552     -7.125783      4.671934
  H      -5.421048     -6.722832      1.665020
  H      -5.006083     -8.193972      2.590308
  H      -2.806297     -4.564261      0.363187
  H      -4.479419     -4.921837      0.791839
  H      -1.941587     -6.087901      2.047958
  H      -3.094354     -6.981732      1.013721
  C       1.227533     -1.373125      2.900318
  N      -0.060442     -0.688927      2.995057
  C      -0.998674     -1.333456      3.908689
  C      -1.613527     -2.633761      3.383321
  C      -2.557604     -2.603955      2.141915
  C      -1.668816     -2.578092      0.872963
  C      -2.360218     -2.253980     -0.459757
  C      -3.266120     -1.025742     -0.363428
  C      -4.223792     -1.171517      0.817684
  C      -3.432689     -1.332738      2.114682
  C     -10.203290     -6.387164      5.872712
  N      -8.779307     -6.671369      5.704220
  C      -7.910214     -5.586059      6.159001
  C      -7.914575     -4.337779      5.274397
  C      -7.384610     -4.456447      3.817156
  C      -8.459121     -5.134006      2.937791
  C      -8.104644     -5.210906      1.448955
  C      -7.495968     -3.890580      0.926985
  C      -7.806607     -2.741501      1.883422
  C      -7.168316     -3.011089      3.249203
  C      -3.194575     -0.678286      8.023844
  N      -2.709955     -1.766385      7.168668
  C      -2.019510     -2.830098      7.921018
  C      -1.790992     -4.051739      7.035179
  C      -2.951335     -5.103422      6.863696
  C      -2.558705     -6.359805      7.682675
  C      -2.585427     -6.114178      9.196276
  C      -3.954352     -5.590075      9.692187
  C      -4.936634     -5.468933      8.529493
  C      -4.350351     -4.630816      7.390818
  H       1.677528     -1.600763      3.889443
  H       1.929604     -0.747884      2.333742
  H       1.116445     -2.322967      2.357318
  H       0.096592      0.270953      3.303166
  H      -0.513208     -1.575389      4.884438
  H      -1.802937     -0.613425      4.125856
  H      -0.816347     -3.365513      3.165848
  H      -2.168091     -3.084694      4.230746
  H      -1.095833     -3.517283      0.799632
  H      -0.928469     -1.787284      1.074808
  H      -1.584511     -2.102207     -1.226521
  H      -2.973726     -3.097787     -0.813954
  H      -3.820641     -0.892962     -1.304737
  H      -2.657297     -0.116367     -0.219619
  H      -4.875778     -0.287609      0.896618
  H      -4.884870     -2.042960      0.666907
  H      -4.120140     -1.329251      2.970919
  H      -2.781903     -0.451077      2.230842
  H     -10.460635     -6.010513      6.884625
  H     -10.528552     -5.632445      5.142166
  H     -10.781361     -7.301273      5.683720
  H      -8.545921     -7.509581      6.238478
  H      -8.177734     -5.255435      7.188059
  H      -6.884027     -5.977950      6.211931
  H      -7.301834     -3.588825      5.804964
  H      -8.927460     -3.903447      5.237939
  H      -8.725172     -6.116910      3.346163
  H      -9.365103     -4.518860      3.054396
  H      -9.023307     -5.449365      0.891354
  H      -7.415166     -6.046698      1.260887
  H      -7.862469     -3.669749     -0.085955
  H      -6.398809     -3.977109      0.850866
  H      -8.896491     -2.608078      1.978357
  H      -7.414672     -1.792154      1.487028
  H      -6.086190     -2.854586      3.125538
  H      -7.519726     -2.266169      3.980518
  H      -3.998576     -1.059934      8.670374
  H      -3.609989      0.123667      7.398603
  H      -2.409163     -0.246930      8.671613
  H      -2.039628     -1.382139      6.495415
  H      -2.638073     -3.080505      8.796118
  H      -1.054198     -2.469302      8.325145
  H      -1.522934     -3.682423      6.035208
  H      -0.898198     -4.584252      7.397264
  H      -1.544466     -6.685659      7.412734
  H      -3.242504     -7.184190      7.423660
  H      -2.326407     -7.055813      9.701491
  H      -1.786036     -5.404855      9.460757
  H      -4.367637     -6.249837     10.468753
  H      -3.835218     -4.601269     10.164397
  H      -5.879322     -5.010927      8.865633
  H      -5.203136     -6.471732      8.156988
  H      -4.312485     -3.582783      7.716755
  H      -5.057196     -4.670681      6.550828
  N      -4.673792     -2.607866      5.163450
  H      -5.546465     -2.737510      5.683911
  H      -4.830990     -1.800044      4.554953
  H      -3.950556     -2.326724      5.883196
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.374624374618
  N      -3.405598     -3.834434      2.297352
  C      -3.434023     -4.826216      1.214325
  C      -2.990487     -6.173676      1.757829
  N      -3.791532     -6.486555      2.970445
  C      -5.104899     -7.098382      2.631815
  C      -6.112012     -6.665114      3.684037
  N      -6.074598     -5.195327      3.778699
  Mo     -4.212921     -4.516334      3.997605
  N      -3.109776     -5.439766      5.403182
  C      -2.193351     -6.426373      4.814941
  C      -3.019605     -7.334313      3.919300
  H      -1.705081     -7.050132      5.574126
  H      -1.381089     -5.948192      4.234941
  H      -3.735230     -7.884393      4.544844
  H      -2.403096     -8.060606      3.363344
  H      -7.110606     -7.036852      3.429287
  H      -5.854238     -7.136043      4.650940
  H      -5.413203     -6.718411      1.649071
  H      -5.007671     -8.195224      2.569068
  H      -2.767938     -4.564235      0.387141
  H      -4.450757     -4.910197      0.788266
  H      -1.935774     -6.104225      2.060292
  H      -3.088497     -6.982728      1.012911
  C       1.197057     -1.310583      2.932386
  N      -0.101596     -0.645179      3.018054
  C      -1.034426     -1.299817      3.929722
  C      -1.626484     -2.611974      3.408142
  C      -2.563607     -2.602438      2.163606
  C      -1.666568     -2.557146      0.899993
  C      -2.346644     -2.228693     -0.438261
  C      -3.279851     -1.020696     -0.338891
  C      -4.246731     -1.198891      0.830419
  C      -3.463346     -1.347907      2.133737
  C     -10.184856     -6.335445      5.918915
  N      -8.763975     -6.630144      5.739075
  C      -7.885771     -5.540718      6.167467
  C      -7.894069     -4.308096      5.261311
  C      -7.376005     -4.455286      3.802752
  C      -8.469544     -5.129338      2.943266
  C      -8.127140     -5.239178      1.453328
  C      -7.496487     -3.940454      0.904729
  C      -7.781586     -2.768589      1.841607
  C      -7.143427     -3.022721      3.210869
  C      -3.135781     -0.671410      7.963382
  N      -2.681356     -1.787353      7.126860
  C      -2.006262     -2.846809      7.898055
  C      -1.786085     -4.088113      7.037820
  C      -2.959166     -5.125295      6.859868
  C      -2.580542     -6.388022      7.674663
  C      -2.603954     -6.144057      9.188791
  C      -3.965603     -5.602955      9.686954
  C      -4.948234     -5.472973      8.525489
  C      -4.355020     -4.642574      7.384192
  H       1.642896     -1.531723      3.924992
  H       1.894093     -0.674889      2.371069
  H       1.104143     -2.262078      2.388495
  H       0.038843      0.318480      3.322302
  H      -0.547940     -1.531662      4.907848
  H      -1.849460     -0.590123      4.141307
  H      -0.815342     -3.330526      3.197169
  H      -2.178391     -3.066724      4.251428
  H      -1.082656     -3.489668      0.824857
  H      -0.936905     -1.759612      1.114198
  H      -1.562534     -2.048213     -1.190313
  H      -2.935205     -3.080197     -0.815531
  H      -3.826881     -0.889975     -1.284966
  H      -2.691969     -0.100256     -0.178614
  H      -4.923300     -0.333425      0.907705
  H      -4.881351     -2.086950      0.666668
  H      -4.155877     -1.362207      2.986157
  H      -2.830822     -0.453775      2.256491
  H     -10.427364     -5.935687      6.925660
  H     -10.516105     -5.594935      5.176365
  H     -10.769621     -7.250682      5.757193
  H      -8.529328     -7.460182      6.285523
  H      -8.142344     -5.191404      7.193190
  H      -6.860209     -5.934983      6.217077
  H      -7.275172     -3.552309      5.774267
  H      -8.905199     -3.869563      5.224862
  H      -8.748364     -6.100890      3.370255
  H      -9.363638     -4.496161      3.056330
  H      -9.053302     -5.470992      0.905336
  H      -7.453667     -6.090362      1.276841
  H      -7.864179     -3.730436     -0.110170
  H      -6.401898     -4.050760      0.825330
  H      -8.868763     -2.614901      1.938290
  H      -7.375403     -1.833847      1.425288
  H      -6.058459     -2.885414      3.083569
  H      -7.482484     -2.260887      3.930509
  H      -3.940924     -1.020636      8.626781
  H      -3.539718      0.126609      7.325431
  H      -2.334615     -0.243933      8.594336
  H      -2.007991     -1.429755      6.441649
  H      -2.628981     -3.072084      8.777666
  H      -1.036629     -2.490500      8.296263
  H      -1.493273     -3.742579      6.036035
  H      -0.909079     -4.627463      7.427498
  H      -1.569470     -6.724256      7.405168
  H      -3.273009     -7.204546      7.413250
  H      -2.356044     -7.089703      9.692314
  H      -1.795744     -5.444710      9.453364
  H      -4.384769     -6.256316     10.465911
  H      -3.833765     -4.614333     10.156374
  H      -5.885378     -5.003445      8.861695
  H      -5.226578     -6.473292      8.155268
  H      -4.311769     -3.593559      7.705795
  H      -5.060631     -4.684448      6.542699
  N      -4.673802     -2.641246      5.160161
  H      -5.537950     -2.780745      5.691510
  H      -4.844416     -1.831121      4.559013
  H      -3.944215     -2.362460      5.876080
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.375000177407
  N      -3.380697     -3.841458      2.315076
  C      -3.418418     -4.818561      1.225541
  C      -2.989851     -6.170990      1.762586
  N      -3.794137     -6.481646      2.970206
  C      -5.105557     -7.088606      2.627371
  C      -6.111763     -6.656835      3.677570
  N      -6.071674     -5.192236      3.773855
  Mo     -4.211655     -4.522595      3.995054
  N      -3.110784     -5.435974      5.400984
  C      -2.199142     -6.419819      4.809785
  C      -3.027137     -7.328007      3.919768
  H      -1.707835     -7.043890      5.566746
  H      -1.388817     -5.941206      4.227365
  H      -3.744011     -7.873617      4.547910
  H      -2.414362     -8.059278      3.365873
  H      -7.110151     -7.025770      3.416059
  H      -5.861255     -7.132237      4.644359
  H      -5.411867     -6.704483      1.645430
  H      -5.010459     -8.185482      2.559719
  H      -2.741166     -4.557394      0.406168
  H      -4.432367     -4.885845      0.789082
  H      -1.935309     -6.111077      2.067277
  H      -3.092919     -6.976345      1.014539
  C       1.173371     -1.244010      2.927023
  N      -0.133907     -0.594257      2.998894
  C      -1.059401     -1.246485      3.920076
  C      -1.632905     -2.575474      3.419416
  C      -2.560933     -2.599695      2.169725
  C      -1.655318     -2.568786      0.911385
  C      -2.326489     -2.276661     -0.439542
  C      -3.281335     -1.083221     -0.370828
  C      -4.254486     -1.255179      0.794349
  C      -3.478657     -1.359144      2.106587
  C     -10.185702     -6.320471      5.927683
  N      -8.769889     -6.626219      5.726258
  C      -7.876588     -5.551648      6.160929
  C      -7.879173     -4.308088      5.269680
  C      -7.365386     -4.446513      3.809256
  C      -8.467468     -5.111761      2.953547
  C      -8.134585     -5.219147      1.460937
  C      -7.492547     -3.925679      0.914076
  C      -7.765388     -2.753156      1.853981
  C      -7.126289     -3.013106      3.222155
  C      -3.106604     -0.679177      7.985240
  N      -2.676262     -1.801998      7.144894
  C      -2.003888     -2.865171      7.911926
  C      -1.781990     -4.110471      7.057255
  C      -2.962787     -5.135454      6.859971
  C      -2.598153     -6.408206      7.665076
  C      -2.623120     -6.173510      9.180928
  C      -3.978517     -5.617323      9.680356
  C      -4.959083     -5.473567      8.518794
  C      -4.356254     -4.645636      7.380190
  H       1.619114     -1.443428      3.924228
  H       1.863850     -0.608722      2.357177
  H       1.094004     -2.205399      2.398405
  H      -0.007346      0.376381      3.286207
  H      -0.565919     -1.459276      4.899453
  H      -1.881742     -0.543116      4.124099
  H      -0.809409     -3.284937      3.226305
  H      -2.185289     -3.023785      4.264988
  H      -1.060430     -3.496144      0.860781
  H      -0.937768     -1.757827      1.114302
  H      -1.536914     -2.093586     -1.185301
  H      -2.894036     -3.146047     -0.808595
  H      -3.822551     -0.979864     -1.323611
  H      -2.709847     -0.150374     -0.223346
  H      -4.952457     -0.404961      0.845429
  H      -4.864976     -2.162087      0.645217
  H      -4.176264     -1.366056      2.954794
  H      -2.859831     -0.453390      2.211315
  H     -10.411536     -5.931817      6.942661
  H     -10.519549     -5.566980      5.199364
  H     -10.781584     -7.227763      5.761538
  H      -8.537503     -7.466684      6.257617
  H      -8.120766     -5.212758      7.193172
  H      -6.854955     -5.957465      6.196229
  H      -7.256254     -3.561452      5.790025
  H      -8.887368     -3.862636      5.239053
  H      -8.748473     -6.083834      3.378627
  H      -9.357170     -4.474132      3.075650
  H      -9.065832     -5.439737      0.916950
  H      -7.470282     -6.076419      1.278209
  H      -7.859875     -3.709151     -0.099588
  H      -6.399668     -4.048647      0.832771
  H      -8.851446     -2.593348      1.953856
  H      -7.355025     -1.820420      1.437736
  H      -6.039276     -2.881367      3.096323
  H      -7.461894     -2.252135      3.944345
  H      -3.905080     -1.016169      8.662897
  H      -3.510340      0.122774      7.352025
  H      -2.290574     -0.260351      8.603002
  H      -2.006430     -1.451671      6.453151
  H      -2.626373     -3.086972      8.793007
  H      -1.032338     -2.511515      8.308670
  H      -1.464786     -3.774731      6.059340
  H      -0.919245     -4.656210      7.469005
  H      -1.589017     -6.751905      7.397668
  H      -3.296847     -7.216713      7.395521
  H      -2.387962     -7.125449      9.678730
  H      -1.806834     -5.485910      9.451277
  H      -4.404976     -6.267079     10.458364
  H      -3.834631     -4.630813     10.150645
  H      -5.891086     -4.993852      8.855012
  H      -5.248427     -6.469843      8.145766
  H      -4.307647     -3.597324      7.702948
  H      -5.057821     -4.684518      6.534680
  N      -4.665678     -2.657246      5.157277
  H      -5.529102     -2.797663      5.688781
  H      -4.834547     -1.840784      4.564661
  H      -3.934873     -2.387151      5.875942
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.375314695092
  N      -3.361897     -3.854140      2.328773
  C      -3.403574     -4.826632      1.235101
  C      -2.989064     -6.184178      1.768752
  N      -3.796537     -6.491931      2.974953
  C      -5.109129     -7.095064      2.631414
  C      -6.114945     -6.660338      3.680040
  N      -6.070705     -5.196434      3.774610
  Mo     -4.208720     -4.535697      3.998378
  N      -3.110206     -5.445152      5.405314
  C      -2.200205     -6.428671      4.811022
  C      -3.031450     -7.338351      3.926087
  H      -1.703568     -7.050844      5.566174
  H      -1.393450     -5.949230      4.224424
  H      -3.749132     -7.879981      4.556751
  H      -2.422221     -8.073516      3.373318
  H      -7.113428     -7.026828      3.414520
  H      -5.870118     -7.136806      4.647796
  H      -5.414023     -6.709464      1.649566
  H      -5.016830     -8.192157      2.562345
  H      -2.718417     -4.568448      0.421924
  H      -4.414721     -4.882246      0.790258
  H      -1.934540     -6.133582      2.074647
  H      -3.097480     -6.987477      1.019388
  C       1.156760     -1.191798      2.935498
  N      -0.159179     -0.559852      3.002742
  C      -1.076565     -1.220630      3.925748
  C      -1.635979     -2.557829      3.430490
  C      -2.561252     -2.598049      2.180381
  C      -1.653323     -2.552925      0.923005
  C      -2.321272     -2.260583     -0.430202
  C      -3.293996     -1.082043     -0.358166
  C      -4.269821     -1.276907      0.801103
  C      -3.498002     -1.371581      2.116143
  C     -10.202757     -6.295892      5.922183
  N      -8.789108     -6.611724      5.721744
  C      -7.888199     -5.544045      6.156866
  C      -7.878965     -4.301421      5.264235
  C      -7.361962     -4.445788      3.805804
  C      -8.465788     -5.110998      2.951729
  C      -8.135148     -5.224446      1.459183
  C      -7.486797     -3.936261      0.908205
  C      -7.756210     -2.759376      1.843657
  C      -7.118705     -3.015068      3.213508
  C      -3.065791     -0.682332      7.934845
  N      -2.648351     -1.823540      7.113338
  C      -1.984181     -2.878986      7.897632
  C      -1.767978     -4.138099      7.063253
  C      -2.960236     -5.150212      6.864666
  C      -2.609664     -6.427838      7.668322
  C      -2.630189     -6.192566      9.184368
  C      -3.976676     -5.616803      9.685356
  C      -4.958402     -5.466265      8.525849
  C      -4.349629     -4.648307      7.382982
  H       1.604091     -1.379998      3.934149
  H       1.839347     -0.550558      2.362845
  H       1.090934     -2.157014      2.412016
  H      -0.047446      0.413802      3.285797
  H      -0.578005     -1.426258      4.904196
  H      -1.905402     -0.525385      4.130569
  H      -0.805036     -3.259693      3.242995
  H      -2.185961     -3.005291      4.275946
  H      -1.048221     -3.473604      0.871121
  H      -0.945650     -1.734830      1.131186
  H      -1.530029     -2.059465     -1.169505
  H      -2.873224     -3.135076     -0.809583
  H      -3.832086     -0.979758     -1.312795
  H      -2.736549     -0.142301     -0.201256
  H      -4.985576     -0.441677      0.851059
  H      -4.860453     -2.195685      0.645472
  H      -4.198513     -1.392135      2.961731
  H      -2.892854     -0.457155      2.225183
  H     -10.426689     -5.906260      6.937229
  H     -10.530909     -5.539547      5.194210
  H     -10.805405     -7.198489      5.755012
  H      -8.563101     -7.454196      6.252757
  H      -8.131377     -5.202250      7.188321
  H      -6.870282     -5.958612      6.194334
  H      -7.254878     -3.556955      5.786654
  H      -8.884422     -3.850256      5.228551
  H      -8.749575     -6.080664      3.380439
  H      -9.353644     -4.470647      3.072927
  H      -9.068371     -5.441165      0.917073
  H      -7.475999     -6.086067      1.277968
  H      -7.851632     -3.721412     -0.106686
  H      -6.394820     -4.065552      0.828712
  H      -8.842073     -2.597640      1.942533
  H      -7.344317     -1.828811      1.424260
  H      -6.031225     -2.885172      3.089057
  H      -7.454438     -2.251223      3.932598
  H      -3.864173     -1.000132      8.621717
  H      -3.465132      0.111988      7.289427
  H      -2.243510     -0.260021      8.541990
  H      -1.975973     -1.491330      6.414517
  H      -2.609199     -3.084135      8.780919
  H      -1.010791     -2.525631      8.290579
  H      -1.432163     -3.822105      6.064684
  H      -0.918526     -4.688359      7.495693
  H      -1.604591     -6.783175      7.400857
  H      -3.317573     -7.228319      7.399083
  H      -2.407843     -7.147618      9.682043
  H      -1.803978     -5.516479      9.453501
  H      -4.408646     -6.257528     10.467713
  H      -3.818572     -4.629926     10.150185
  H      -5.884199     -4.974907      8.862204
  H      -5.259398     -6.460708      8.156858
  H      -4.294090     -3.598887      7.700297
  H      -5.050589     -4.688109      6.537230
  N      -4.654970     -2.668466      5.158633
  H      -5.520439     -2.803692      5.689381
  H      -4.817880     -1.847721      4.569962
  H      -3.924193     -2.401432      5.878720
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.375864830165
  N      -3.328403     -3.866566      2.337652
  C      -3.376153     -4.837886      1.239207
  C      -2.982230     -6.202406      1.770164
  N      -3.791487     -6.504276      2.978495
  C      -5.107900     -7.104449      2.639804
  C      -6.111879     -6.662957      3.688171
  N      -6.061911     -5.197033      3.777127
  Mo     -4.195426     -4.546816      3.999689
  N      -3.102891     -5.450844      5.410686
  C      -2.189146     -6.431925      4.810443
  C      -3.023357     -7.348289      3.933198
  H      -1.678021     -7.046087      5.562527
  H      -1.392261     -5.946543      4.215612
  H      -3.740161     -7.886350      4.567793
  H      -2.417955     -8.087138      3.381097
  H      -7.110785     -7.026717      3.418888
  H      -5.873341     -7.137918      4.658217
  H      -5.414422     -6.718679      1.658482
  H      -5.018106     -8.201773      2.570104
  H      -2.681295     -4.585587      0.433000
  H      -4.383311     -4.875961      0.783279
  H      -1.927348     -6.165745      2.075803
  H      -3.100133     -7.004942      1.021742
  C       1.137756     -1.098384      2.917057
  N      -0.191930     -0.496825      2.975008
  C      -1.093476     -1.167032      3.907394
  C      -1.630362     -2.519536      3.427650
  C      -2.552167     -2.589082      2.177657
  C      -1.644282     -2.534469      0.919406
  C      -2.313669     -2.257490     -0.437217
  C      -3.305900     -1.095818     -0.369312
  C      -4.282096     -1.307495      0.786379
  C      -3.514281     -1.382519      2.104334
  C     -10.226122     -6.223993      5.951306
  N      -8.819754     -6.564726      5.745102
  C      -7.897221     -5.508712      6.162700
  C      -7.870658     -4.277125      5.254264
  C      -7.354336     -4.441647      3.798227
  C      -8.459776     -5.115862      2.952150
  C      -8.137336     -5.245626      1.459874
  C      -7.483778     -3.967440      0.894274
  C      -7.751098     -2.779815      1.816438
  C      -7.110338     -3.018798      3.187958
  C      -3.046451     -0.711868      7.950971
  N      -2.630272     -1.854023      7.131328
  C      -1.978668     -2.913718      7.919711
  C      -1.758605     -4.174941      7.090582
  C      -2.959831     -5.174396      6.874781
  C      -2.626474     -6.465000      7.665836
  C      -2.648529     -6.244319      9.184662
  C      -3.984855     -5.648053      9.687776
  C      -4.964907     -5.482569      8.529656
  C      -4.348397     -4.666908      7.388648
  H       1.591988     -1.255757      3.917848
  H       1.804513     -0.454793      2.328636
  H       1.092488     -2.075678      2.414213
  H      -0.105419      0.483009      3.245197
  H      -0.584747     -1.355810      4.883947
  H      -1.932380     -0.484780      4.113519
  H      -0.789667     -3.212261      3.254060
  H      -2.179067     -2.959783      4.277294
  H      -1.022923     -3.444590      0.874104
  H      -0.952425     -1.702355      1.124114
  H      -1.524466     -2.044082     -1.175110
  H      -2.849729     -3.141893     -0.814567
  H      -3.842181     -1.000804     -1.325631
  H      -2.762786     -0.148156     -0.210040
  H      -5.019224     -0.490971      0.828497
  H      -4.849147     -2.241047      0.631774
  H      -4.218450     -1.415242      2.946256
  H      -2.925898     -0.457214      2.213245
  H     -10.439078     -5.827662      6.966184
  H     -10.545132     -5.464119      5.222929
  H     -10.846060     -7.115700      5.789283
  H      -8.604655     -7.407197      6.280266
  H      -8.128746     -5.149700      7.190863
  H      -6.887426     -5.942278      6.202416
  H      -7.241376     -3.532060      5.770157
  H      -8.871513     -3.816253      5.211109
  H      -8.745927     -6.078927      3.393072
  H      -9.346648     -4.473685      3.070873
  H      -9.075696     -5.459699      0.925623
  H      -7.486392     -6.114272      1.281932
  H      -7.845287     -3.762339     -0.123762
  H      -6.392955     -4.104083      0.818003
  H      -8.837240     -2.620397      1.915891
  H      -7.342664     -1.852486      1.386955
  H      -6.023898     -2.887328      3.059723
  H      -7.446000     -2.247300      3.898922
  H      -3.848583     -1.027558      8.634002
  H      -3.440377      0.084858      7.305392
  H      -2.225146     -0.293483      8.562425
  H      -1.948300     -1.524298      6.440509
  H      -2.612543     -3.118915      8.796264
  H      -1.007813     -2.564347      8.323028
  H      -1.395619     -3.868965      6.097516
  H      -0.925657     -4.732282      7.544859
  H      -1.624637     -6.829711      7.399269
  H      -3.342057     -7.254697      7.386210
  H      -2.445242     -7.208072      9.673516
  H      -1.810674     -5.586846      9.463106
  H      -4.424524     -6.282619     10.470652
  H      -3.810682     -4.663741     10.152017
  H      -5.884958     -4.981474      8.867176
  H      -5.276434     -6.472613      8.158486
  H      -4.289983     -3.618054      7.706259
  H      -5.045295     -4.704777      6.539815
  N      -4.630524     -2.664346      5.154592
  H      -5.513087     -2.775873      5.663497
  H      -4.756835     -1.832227      4.571585
  H      -3.911022     -2.410213      5.889541
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376101221137
  N      -3.295484     -3.874452      2.353761
  C      -3.348418     -4.839563      1.246960
  C      -2.980506     -6.213624      1.772150
  N      -3.795569     -6.512342      2.978688
  C      -5.116230     -7.105197      2.639503
  C      -6.118315     -6.660588      3.690355
  N      -6.060869     -5.193633      3.783054
  Mo     -4.189715     -4.555414      4.002386
  N      -3.104858     -5.461507      5.413690
  C      -2.190363     -6.442039      4.807020
  C      -3.029941     -7.359847      3.935187
  H      -1.667752     -7.050970      5.555314
  H      -1.401842     -5.952380      4.204860
  H      -3.749140     -7.892775      4.571336
  H      -2.429929     -8.102927      3.382987
  H      -7.119168     -7.018063      3.417998
  H      -5.884381     -7.139502      4.659651
  H      -5.421962     -6.714237      1.659762
  H      -5.031192     -8.202615      2.565211
  H      -2.638634     -4.593197      0.451360
  H      -4.349626     -4.856184      0.776188
  H      -1.925945     -6.195909      2.080194
  H      -3.109138     -7.011012      1.020337
  C       1.101703     -0.978263      2.923849
  N      -0.244360     -0.414660      2.969409
  C      -1.130286     -1.099265      3.906216
  C      -1.634194     -2.470031      3.441368
  C      -2.542532     -2.579096      2.181945
  C      -1.621556     -2.533122      0.932963
  C      -2.278923     -2.292881     -0.436437
  C      -3.288428     -1.145398     -0.400903
  C      -4.276765     -1.353626      0.744776
  C      -3.527496     -1.393499      2.074580
  C     -10.236890     -6.208557      5.970241
  N      -8.835898     -6.560617      5.750866
  C      -7.898985     -5.517317      6.167570
  C      -7.866288     -4.280190      5.266576
  C      -7.353675     -4.436379      3.808684
  C      -8.457113     -5.109520      2.959741
  C      -8.136311     -5.230212      1.466628
  C      -7.478262     -3.950711      0.908936
  C      -7.749846     -2.766883      1.834024
  C      -7.111332     -3.010590      3.205527
  C      -2.989217     -0.728344      7.898300
  N      -2.590394     -1.893088      7.102735
  C      -1.958690     -2.947367      7.914104
  C      -1.748907     -4.224315      7.109175
  C      -2.967541     -5.201407      6.881274
  C      -2.662779     -6.504435      7.664555
  C      -2.682448     -6.293573      9.185340
  C      -4.000205     -5.659402      9.690390
  C      -4.980021     -5.476216      8.535436
  C      -4.351336     -4.675696      7.390027
  H       1.559257     -1.103973      3.927625
  H       1.751139     -0.328132      2.323315
  H       1.084342     -1.965961      2.439787
  H      -0.189432      0.570639      3.227806
  H      -0.618007     -1.265553      4.885064
  H      -1.985234     -0.435790      4.106676
  H      -0.779899     -3.150736      3.290123
  H      -2.185281     -2.901184      4.293688
  H      -0.984975     -3.433574      0.913548
  H      -0.946703     -1.685253      1.129348
  H      -1.484491     -2.081173     -1.169064
  H      -2.797383     -3.192566     -0.801990
  H      -3.812720     -1.071496     -1.365690
  H      -2.759895     -0.188300     -0.248709
  H      -5.030281     -0.551428      0.760996
  H      -4.824911     -2.300698      0.598985
  H      -4.244759     -1.426065      2.905098
  H      -2.957157     -0.456352      2.177539
  H     -10.440711     -5.824397      6.991784
  H     -10.552566     -5.435339      5.254527
  H     -10.867472     -7.091052      5.799068
  H      -8.624597     -7.410239      6.275804
  H      -8.118506     -5.161784      7.199628
  H      -6.893753     -5.962600      6.198024
  H      -7.232967     -3.541385      5.787172
  H      -8.864960     -3.813810      5.228403
  H      -8.741791     -6.074565      3.397133
  H      -9.345785     -4.470694      3.083556
  H      -9.076599     -5.436587      0.932550
  H      -7.489634     -6.100611      1.281253
  H      -7.832580     -3.741100     -0.110711
  H      -6.386838     -4.089711      0.838565
  H      -8.836776     -2.611675      1.931827
  H      -7.343673     -1.836221      1.409919
  H      -6.025579     -2.873922      3.079826
  H      -7.450389     -2.243629      3.919911
  H      -3.795238     -1.019060      8.587852
  H      -3.372702      0.060484      7.236974
  H      -2.161723     -0.309106      8.500847
  H      -1.900211     -1.588888      6.407407
  H      -2.601128     -3.131953      8.789046
  H      -0.986442     -2.603573      8.319026
  H      -1.354541     -3.943394      6.120251
  H      -0.939589     -4.791500      7.592869
  H      -1.668655     -6.889354      7.398128
  H      -3.394337     -7.276789      7.378545
  H      -2.510269     -7.266531      9.667902
  H      -1.824964     -5.665220      9.471021
  H      -4.452249     -6.277631     10.479173
  H      -3.798114     -4.677147     10.147477
  H      -5.888789     -4.955536      8.874008
  H      -5.312370     -6.460750      8.168177
  H      -4.282293     -3.625375      7.700828
  H      -5.046573     -4.712068      6.539979
  N      -4.611145     -2.660352      5.155670
  H      -5.502941     -2.754003      5.652900
  H      -4.712384     -1.819747      4.579031
  H      -3.895764     -2.415974      5.897953
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376230553251
  N      -3.281461     -3.873924      2.356272
  C      -3.333861     -4.841176      1.251416
  C      -2.975773     -6.216844      1.780009
  N      -3.792200     -6.510988      2.986860
  C      -5.113396     -7.101216      2.647106
  C      -6.116190     -6.653968      3.695350
  N      -6.055270     -5.186463      3.789750
  Mo     -4.181353     -4.550625      4.009409
  N      -3.101972     -5.458139      5.422607
  C      -2.187511     -6.439826      4.816220
  C      -3.028322     -7.358360      3.945778
  H      -1.661171     -7.045090      5.564625
  H      -1.402284     -5.949286      4.210660
  H      -3.748967     -7.888624      4.582356
  H      -2.429390     -8.103066      3.394736
  H      -7.117320     -7.008470      3.420496
  H      -5.884818     -7.133279      4.665094
  H      -5.417111     -6.709349      1.667127
  H      -5.030358     -8.198725      2.573122
  H      -2.617318     -4.600623      0.459812
  H      -4.332065     -4.853458      0.774078
  H      -1.921054     -6.206582      2.087632
  H      -3.109889     -7.013525      1.028529
  C       1.094196     -0.957909      2.846833
  N      -0.252589     -0.397882      2.907113
  C      -1.121139     -1.074050      3.866800
  C      -1.626763     -2.451727      3.423972
  C      -2.539511     -2.573886      2.170986
  C      -1.622121     -2.531248      0.919434
  C      -2.283046     -2.300077     -0.449600
  C      -3.291271     -1.151574     -0.417131
  C      -4.279410     -1.356006      0.729030
  C      -3.530826     -1.393641      2.059208
  C     -10.246200     -6.196171      5.961150
  N      -8.847162     -6.554298      5.742081
  C      -7.904635     -5.517993      6.162634
  C      -7.865707     -4.277968      5.266185
  C      -7.349862     -4.431818      3.809637
  C      -8.448933     -5.109166      2.959033
  C      -8.124422     -5.232191      1.467239
  C      -7.461066     -3.955537      0.911093
  C      -7.740266     -2.768435      1.829778
  C      -7.109181     -3.006663      3.205929
  C      -3.003773     -0.748311      7.974847
  N      -2.605572     -1.900904      7.161386
  C      -1.968590     -2.964672      7.955351
  C      -1.754314     -4.231596      7.134994
  C      -2.971591     -5.206664      6.892220
  C      -2.672536     -6.516727      7.666147
  C      -2.693145     -6.319790      9.188879
  C      -4.002787     -5.671935      9.697511
  C      -4.984889     -5.480961      8.545964
  C      -4.355761     -4.681342      7.400137
  H       1.571809     -1.061934      3.843653
  H       1.729561     -0.318394      2.220532
  H       1.070139     -1.955197      2.383369
  H      -0.196607      0.591111      3.150817
  H      -0.592854     -1.226590      4.839283
  H      -1.975612     -0.412063      4.073688
  H      -0.773501     -3.134513      3.276903
  H      -2.174965     -2.873130      4.283165
  H      -0.981853     -3.429071      0.904067
  H      -0.950545     -1.679419      1.109435
  H      -1.490674     -2.093413     -1.185786
  H      -2.803247     -3.201614     -0.807901
  H      -3.815309     -1.078326     -1.382011
  H      -2.761252     -0.195091     -0.266551
  H      -5.031355     -0.552399      0.743789
  H      -4.829827     -2.301071      0.585177
  H      -4.249570     -1.426968      2.888795
  H      -2.964274     -0.454102      2.160728
  H     -10.451115     -5.820794      6.985721
  H     -10.554938     -5.414322      5.251978
  H     -10.881315     -7.073180      5.779338
  H      -8.640412     -7.407726      6.262465
  H      -8.121673     -5.164758      7.196049
  H      -6.901999     -5.969065      6.191437
  H      -7.230250     -3.543509      5.789980
  H      -8.862838     -3.808495      5.227530
  H      -8.733893     -6.073452      3.397928
  H      -9.339297     -4.472055      3.079530
  H      -9.063958     -5.436321      0.931012
  H      -7.479751     -6.104306      1.283685
  H      -7.805223     -3.749640     -0.112726
  H      -6.369501     -4.096563      0.852074
  H      -8.828033     -2.615212      1.920204
  H      -7.333058     -1.838549      1.405179
  H      -6.023340     -2.867144      3.086337
  H      -7.454411     -2.238504      3.916025
  H      -3.805520     -1.051523      8.664039
  H      -3.393359      0.047776      7.325970
  H      -2.174869     -0.334307      8.578799
  H      -1.919550     -1.585903      6.467948
  H      -2.609111     -3.164032      8.828376
  H      -0.997327     -2.622559      8.363760
  H      -1.355450     -3.939832      6.150828
  H      -0.946968     -4.803267      7.616850
  H      -1.680163     -6.904199      7.397509
  H      -3.407252     -7.283135      7.372813
  H      -2.536380     -7.299836      9.662211
  H      -1.827265     -5.707555      9.483805
  H      -4.457993     -6.284759     10.488606
  H      -3.789426     -4.691266     10.152658
  H      -5.890003     -4.956529      8.888292
  H      -5.323212     -6.463244      8.178213
  H      -4.286239     -3.630866      7.710459
  H      -5.051163     -4.716650      6.549870
  N      -4.595971     -2.649734      5.161472
  H      -5.500619     -2.726714      5.638794
  H      -4.665429     -1.803244      4.588495
  H      -3.891809     -2.423117      5.920742
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376341823046
  N      -3.278096     -3.874138      2.353235
  C      -3.324073     -4.841190      1.248546
  C      -2.967453     -6.216617      1.777908
  N      -3.788349     -6.512048      2.981676
  C      -5.108870     -7.101869      2.638048
  C      -6.113551     -6.657538      3.687393
  N      -6.054894     -5.189883      3.786455
  Mo     -4.181578     -4.551050      4.003926
  N      -3.105850     -5.462556      5.418831
  C      -2.190645     -6.445258      4.815827
  C      -3.028946     -7.361676      3.941348
  H      -1.668291     -7.051456      5.566079
  H      -1.402809     -5.955090      4.213367
  H      -3.752311     -7.892105      4.574759
  H      -2.428280     -8.105735      3.391323
  H      -7.114274     -7.012355      3.413243
  H      -5.879843     -7.138708      4.655646
  H      -5.410450     -6.708653      1.657933
  H      -5.025731     -8.199312      2.563266
  H      -2.603197     -4.600385      0.460702
  H      -4.320176     -4.855939      0.766734
  H      -1.913536     -6.207491      2.088556
  H      -3.099939     -7.011342      1.023990
  C       1.088627     -0.938145      2.864239
  N      -0.261666     -0.384816      2.915778
  C      -1.132528     -1.063671      3.871476
  C      -1.631656     -2.444098      3.428517
  C      -2.541450     -2.572598      2.171269
  C      -1.621672     -2.527766      0.921925
  C      -2.282048     -2.303001     -0.447987
  C      -3.292926     -1.156412     -0.419491
  C      -4.282987     -1.360720      0.725141
  C      -3.537342     -1.396857      2.057447
  C     -10.241436     -6.187769      5.974073
  N      -8.843866     -6.550410      5.752108
  C      -7.897813     -5.514809      6.167328
  C      -7.859823     -4.277028      5.267844
  C      -7.349724     -4.435296      3.809440
  C      -8.453206     -5.110117      2.962871
  C      -8.130275     -5.237165      1.470487
  C      -7.460651     -3.964495      0.911854
  C      -7.737222     -2.773847      1.826536
  C      -7.108260     -3.010991      3.203853
  C      -2.981403     -0.750189      7.969772
  N      -2.593465     -1.907718      7.157804
  C      -1.961957     -2.973941      7.952910
  C      -1.755087     -4.243497      7.134099
  C      -2.976994     -5.211290      6.888975
  C      -2.687465     -6.523336      7.663070
  C      -2.705987     -6.329102      9.186135
  C      -4.006226     -5.663771      9.695884
  C      -4.989864     -5.468256      8.546559
  C      -4.357744     -4.676963      7.396569
  H       1.562537     -1.034924      3.863585
  H       1.723171     -0.297659      2.237975
  H       1.072101     -1.937567      2.405041
  H      -0.211197      0.605010      3.157663
  H      -0.610243     -1.211833      4.847978
  H      -1.991629     -0.405423      4.071839
  H      -0.776273     -3.125420      3.285390
  H      -2.181569     -2.864346      4.288286
  H      -0.976732     -3.422339      0.909409
  H      -0.954783     -1.672296      1.111280
  H      -1.489510     -2.097193     -1.184376
  H      -2.800080     -3.207047     -0.803968
  H      -3.815095     -1.086013     -1.385644
  H      -2.765734     -0.198203     -0.269308
  H      -5.033726     -0.555771      0.739392
  H      -4.835000     -2.305072      0.580119
  H      -4.258570     -1.433212      2.885308
  H      -2.975679     -0.454486      2.160888
  H     -10.442674     -5.809592      6.998349
  H     -10.549500     -5.406488      5.263927
  H     -10.879289     -7.063588      5.795654
  H      -8.637769     -7.402680      6.274748
  H      -8.110625     -5.158620      7.200674
  H      -6.895719     -5.967118      6.193668
  H      -7.218697     -3.543955      5.786492
  H      -8.855643     -3.804430      5.233043
  H      -8.741311     -6.072411      3.404218
  H      -9.340935     -4.469046      3.082829
  H      -9.070911     -5.437668      0.934747
  H      -7.489656     -6.112467      1.288008
  H      -7.801987     -3.760805     -0.113406
  H      -6.368992     -4.108865      0.855957
  H      -8.824491     -2.615849      1.915423
  H      -7.325884     -1.846933      1.399193
  H      -6.021974     -2.873603      3.084989
  H      -7.452792     -2.240974      3.912337
  H      -3.784014     -1.046099      8.661199
  H      -3.366601      0.047048      7.319523
  H      -2.148282     -0.340652      8.570864
  H      -1.907955     -1.599886      6.460894
  H      -2.603457     -3.167520      8.826718
  H      -0.988468     -2.636824      8.360022
  H      -1.354429     -3.953631      6.150121
  H      -0.951366     -4.820016      7.616568
  H      -1.698361     -6.918229      7.393463
  H      -3.428486     -7.283528      7.368884
  H      -2.564365     -7.312750      9.657001
  H      -1.831248     -5.730868      9.484077
  H      -4.465730     -6.266981     10.491979
  H      -3.780279     -4.683096     10.145035
  H      -5.889900     -4.935883      8.890165
  H      -5.337221     -6.448978      8.182984
  H      -4.281552     -3.625585      7.702685
  H      -5.055010     -4.710746      6.547651
  N      -4.598880     -2.650523      5.154273
  H      -5.503356     -2.727349      5.630861
  H      -4.667397     -1.806311      4.578039
  H      -3.893474     -2.425257      5.913306
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376455164264
  N      -3.271336     -3.872017      2.360637
  C      -3.312370     -4.836542      1.255636
  C      -2.960229     -6.213648      1.783119
  N      -3.785597     -6.511871      2.982670
  C      -5.104731     -7.097103      2.629164
  C      -6.111169     -6.659282      3.677192
  N      -6.053238     -5.192063      3.787128
  Mo     -4.179792     -4.550745      4.011819
  N      -3.111464     -5.474984      5.424668
  C      -2.197015     -6.458769      4.824040
  C      -3.033078     -7.368379      3.940992
  H      -1.681312     -7.068829      5.575281
  H      -1.405254     -5.968603      4.226681
  H      -3.760538     -7.900142      4.568628
  H      -2.430474     -8.110244      3.390166
  H      -7.111591     -7.012432      3.401988
  H      -5.875338     -7.145378      4.642514
  H      -5.400504     -6.697221      1.649943
  H      -5.024018     -8.194394      2.549563
  H      -2.584544     -4.597030      0.473570
  H      -4.305761     -4.852306      0.767975
  H      -1.906704     -6.210697      2.095260
  H      -3.094966     -7.002413      1.023220
  C       1.079193     -0.902387      2.863693
  N      -0.276180     -0.360106      2.915968
  C      -1.141588     -1.045976      3.870141
  C      -1.635449     -2.429346      3.429244
  C      -2.546413     -2.567843      2.174406
  C      -1.627271     -2.519426      0.925000
  C      -2.290595     -2.304640     -0.444418
  C      -3.303479     -1.159507     -0.419055
  C      -4.293818     -1.362379      0.725524
  C      -3.549373     -1.398456      2.059048
  C     -10.226601     -6.216225      5.971510
  N      -8.826609     -6.570822      5.749901
  C      -7.887164     -5.530263      6.168004
  C      -7.856224     -4.288451      5.273805
  C      -7.348626     -4.439409      3.813143
  C      -8.454070     -5.106282      2.963194
  C      -8.128951     -5.228618      1.470142
  C      -7.447042     -3.959144      0.920212
  C      -7.725252     -2.768695      1.835083
  C      -7.107086     -3.011217      3.216812
  C      -2.926840     -0.748051      7.911678
  N      -2.551244     -1.926891      7.124523
  C      -1.950617     -2.991217      7.946287
  C      -1.755252     -4.275905      7.148257
  C      -2.989368     -5.224566      6.895061
  C      -2.728062     -6.539781      7.673527
  C      -2.746483     -6.347241      9.196718
  C      -4.022909     -5.634788      9.702070
  C      -5.007333     -5.433971      8.554577
  C      -4.364440     -4.668172      7.393243
  H       1.557446     -0.988905      3.861897
  H       1.705660     -0.259194      2.231935
  H       1.069927     -1.904368      2.409974
  H      -0.232685      0.629937      3.158158
  H      -0.620880     -1.189418      4.848263
  H      -2.006383     -0.394358      4.068688
  H      -0.779491     -3.110309      3.286074
  H      -2.181947     -2.845669      4.290203
  H      -0.974658     -3.408489      0.915400
  H      -0.967317     -1.657995      1.110859
  H      -1.499888     -2.101773     -1.183786
  H      -2.807829     -3.211529     -0.794991
  H      -3.825186     -1.092380     -1.385722
  H      -2.778889     -0.199526     -0.270371
  H      -5.039625     -0.552554      0.742276
  H      -4.851472     -2.302525      0.579112
  H      -4.272514     -1.438821      2.885515
  H      -2.995495     -0.451444      2.163282
  H     -10.431165     -5.842618      6.996776
  H     -10.537278     -5.434074      5.263464
  H     -10.859080     -7.095216      5.789065
  H      -8.615399     -7.422109      6.272361
  H      -8.101385     -5.179144      7.202844
  H      -6.881870     -5.975661      6.191280
  H      -7.212128     -3.558093      5.792781
  H      -8.852549     -3.816716      5.244895
  H      -8.746436     -6.069426      3.400095
  H      -9.339068     -4.461363      3.083649
  H      -9.069474     -5.418502      0.930342
  H      -7.494507     -6.107682      1.284433
  H      -7.777826     -3.752772     -0.108032
  H      -6.355760     -4.109055      0.875157
  H      -8.812312     -2.604922      1.916498
  H      -7.306092     -1.843499      1.411424
  H      -6.019634     -2.873069      3.107672
  H      -7.457889     -2.244236      3.925549
  H      -3.745676     -1.016790      8.595113
  H      -3.286171      0.045298      7.241982
  H      -2.094443     -0.345136      8.518039
  H      -1.851734     -1.645542      6.429643
  H      -2.608544     -3.158736      8.813494
  H      -0.976933     -2.665367      8.361879
  H      -1.337295     -4.002886      6.166675
  H      -0.968386     -4.860997      7.648132
  H      -1.746800     -6.954897      7.406461
  H      -3.484263     -7.284220      7.376911
  H      -2.646480     -7.337433      9.664959
  H      -1.850784     -5.785047      9.503151
  H      -4.494485     -6.208592     10.512824
  H      -3.765829     -4.652490     10.130568
  H      -5.895832     -4.880866      8.895728
  H      -5.375551     -6.412454      8.204787
  H      -4.275234     -3.613371      7.683539
  H      -5.062034     -4.704798      6.544471
  N      -4.592956     -2.652760      5.163843
  H      -5.493286     -2.728997      5.646968
  H      -4.663462     -1.813137      4.581971
  H      -3.878516     -2.431461      5.915981
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376510236011
  N      -3.262324     -3.873523      2.364913
  C      -3.300819     -4.837535      1.259394
  C      -2.956982     -6.216674      1.786668
  N      -3.787241     -6.513352      2.982967
  C      -5.107312     -7.095575      2.626666
  C      -6.113348     -6.658373      3.676774
  N      -6.054399     -5.191573      3.788844
  Mo     -4.180703     -4.550879      4.010435
  N      -3.119162     -5.478726      5.425835
  C      -2.204196     -6.463247      4.827295
  C      -3.039284     -7.371894      3.942476
  H      -1.690316     -7.073366      5.579838
  H      -1.411256     -5.973218      4.231510
  H      -3.769151     -7.902672      4.568172
  H      -2.436561     -8.114475      3.392845
  H      -7.114649     -7.010019      3.402416
  H      -5.876624     -7.145749      4.641256
  H      -5.401562     -6.693225      1.647958
  H      -5.028776     -8.192927      2.545184
  H      -2.566260     -4.601264      0.482905
  H      -4.290858     -4.849274      0.764651
  H      -1.904492     -6.219501      2.102010
  H      -3.093055     -7.003139      1.024652
  C       1.065025     -0.880369      2.855171
  N      -0.291925     -0.341834      2.903734
  C      -1.154081     -1.022567      3.864737
  C      -1.640922     -2.412123      3.435264
  C      -2.547124     -2.564525      2.176930
  C      -1.621759     -2.512634      0.931617
  C      -2.278353     -2.304684     -0.442166
  C      -3.296971     -1.164754     -0.424295
  C      -4.293351     -1.372534      0.714079
  C      -3.557683     -1.402545      2.052919
  C     -10.224052     -6.223040      5.965316
  N      -8.822897     -6.574636      5.746123
  C      -7.886526     -5.532969      6.169010
  C      -7.856439     -4.289355      5.277247
  C      -7.349181     -4.438698      3.816653
  C      -8.454626     -5.105550      2.967182
  C      -8.129079     -5.227775      1.473810
  C      -7.440853     -3.960864      0.925632
  C      -7.721771     -2.768756      1.837307
  C      -7.108917     -3.009762      3.221681
  C      -2.898197     -0.752251      7.908991
  N      -2.537267     -1.937226      7.123945
  C      -1.943307     -3.004104      7.946828
  C      -1.756342     -4.292999      7.152858
  C      -2.997851     -5.231364      6.896811
  C      -2.747366     -6.551030      7.670739
  C      -2.759224     -6.364050      9.194864
  C      -4.017933     -5.624485      9.705333
  C      -5.009977     -5.420716      8.565106
  C      -4.369291     -4.666610      7.394576
  H       1.546353     -0.951610      3.853067
  H       1.687645     -0.243975      2.212787
  H       1.057287     -1.888506      2.415319
  H      -0.251152      0.650659      3.136462
  H      -0.632804     -1.155031      4.844098
  H      -2.022126     -0.373722      4.057964
  H      -0.782435     -3.091417      3.300411
  H      -2.189716     -2.822364      4.299461
  H      -0.962258     -3.396617      0.928146
  H      -0.969090     -1.645811      1.119006
  H      -1.484724     -2.099510     -1.177750
  H      -2.789291     -3.214506     -0.793691
  H      -3.812984     -1.101043     -1.394233
  H      -2.778438     -0.201947     -0.272796
  H      -5.043186     -0.566304      0.725910
  H      -4.845498     -2.315936      0.564403
  H      -4.287126     -1.447253      2.873414
  H      -3.012037     -0.451095      2.160147
  H     -10.431960     -5.853571      6.991381
  H     -10.533844     -5.438683      5.259373
  H     -10.854709     -7.102248      5.777757
  H      -8.611507     -7.426489      6.267525
  H      -8.103392     -5.184616      7.204189
  H      -6.880326     -5.976189      6.193222
  H      -7.212048     -3.559959      5.796713
  H      -8.852805     -3.817803      5.249167
  H      -8.747363     -6.068675      3.404066
  H      -9.339210     -4.460109      3.087584
  H      -9.070121     -5.412315      0.933109
  H      -7.498485     -6.109530      1.287261
  H      -7.764898     -3.755673     -0.104972
  H      -6.349450     -4.113310      0.887786
  H      -8.809004     -2.604337      1.914778
  H      -7.300868     -1.844445      1.413608
  H      -6.021341     -2.868566      3.117938
  H      -7.465389     -2.244225      3.929034
  H      -3.717388     -1.010215      8.595970
  H      -3.251312      0.042820      7.238044
  H      -2.059562     -0.356357      8.511302
  H      -1.838276     -1.664651      6.425781
  H      -2.601853     -3.164253      8.814661
  H      -0.966903     -2.684160      8.360620
  H      -1.332308     -4.026636      6.171817
  H      -0.976590     -4.882969      7.657832
  H      -1.771183     -6.975490      7.399582
  H      -3.511999     -7.286350      7.373100
  H      -2.682581     -7.358826      9.657888
  H      -1.850396     -5.824793      9.503618
  H      -4.490151     -6.180907     10.527690
  H      -3.740474     -4.641663     10.119736
  H      -5.890820     -4.857790      8.910152
  H      -5.389659     -6.397933      8.224594
  H      -4.275674     -3.609928      7.675314
  H      -5.069942     -4.707894      6.548234
  N      -4.590247     -2.651906      5.160866
  H      -5.491272     -2.722754      5.643086
  H      -4.654579     -1.813523      4.576585
  H      -3.872907     -2.435128      5.911513
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376551966157
  N      -3.258311     -3.870657      2.368476
  C      -3.298059     -4.834506      1.262546
  C      -2.955095     -6.214397      1.788932
  N      -3.785342     -6.511585      2.985092
  C      -5.105702     -7.093176      2.628007
  C      -6.110990     -6.657316      3.678773
  N      -6.052229     -5.190669      3.790595
  Mo     -4.178842     -4.548840      4.013373
  N      -3.120981     -5.478571      5.430235
  C      -2.203576     -6.460733      4.831048
  C      -3.036733     -7.370010      3.944443
  H      -1.689674     -7.071305      5.583330
  H      -1.410567     -5.968848      4.236952
  H      -3.765858     -7.903028      4.569116
  H      -2.432554     -8.111030      3.394371
  H      -7.112408     -7.009448      3.404992
  H      -5.873662     -7.144436      4.643180
  H      -5.400193     -6.688670      1.650266
  H      -5.027428     -8.190416      2.544137
  H      -2.563141     -4.598636      0.486225
  H      -4.287816     -4.844702      0.767317
  H      -1.902629     -6.218014      2.104266
  H      -3.091357     -7.000275      1.026363
  C       1.065704     -0.874876      2.842387
  N      -0.290336     -0.334321      2.891755
  C      -1.151476     -1.011518      3.856236
  C      -1.640023     -2.402471      3.432292
  C      -2.547371     -2.559560      2.176283
  C      -1.623588     -2.507395      0.929087
  C      -2.281867     -2.303128     -0.444661
  C      -3.302135     -1.164796     -0.427325
  C      -4.297320     -1.373446      0.711944
  C      -3.560951     -1.399945      2.050652
  C     -10.222738     -6.227250      5.962241
  N      -8.820662     -6.576431      5.744511
  C      -7.886864     -5.533278      6.169628
  C      -7.856444     -4.289459      5.277937
  C      -7.347467     -4.438470      3.817854
  C      -8.452146     -5.106251      2.967641
  C      -8.127270     -5.228762      1.474238
  C      -7.434897     -3.964110      0.926988
  C      -7.717781     -2.770678      1.836511
  C      -7.108677     -3.009278      3.223106
  C      -2.891141     -0.756231      7.903407
  N      -2.531945     -1.945724      7.124567
  C      -1.944472     -3.011597      7.953268
  C      -1.757081     -4.302914      7.163339
  C      -3.001941     -5.235565      6.902554
  C      -2.758913     -6.559101      7.672284
  C      -2.771659     -6.378859      9.197607
  C      -4.019964     -5.622861      9.708951
  C      -5.014296     -5.416701      8.571370
  C      -4.372618     -4.667390      7.398009
  H       1.549597     -0.941417      3.839343
  H       1.687548     -0.243085      2.194709
  H       1.055001     -1.885390      2.408163
  H      -0.247842      0.658698      3.122092
  H      -0.627793     -1.141691      4.834554
  H      -2.018272     -0.361390      4.050083
  H      -0.782434     -3.082977      3.298995
  H      -2.188576     -2.808477      4.298434
  H      -0.961341     -3.389374      0.926788
  H      -0.973528     -1.638097      1.114101
  H      -1.489551     -2.098119     -1.181664
  H      -2.792197     -3.214073     -0.793752
  H      -3.819360     -1.103192     -1.396775
  H      -2.784919     -0.201067     -0.277439
  H      -5.049130     -0.569089      0.723101
  H      -4.846792     -2.318443      0.563495
  H      -4.290668     -1.445657      2.870949
  H      -3.017920     -0.446914      2.156385
  H     -10.432278     -5.858835      6.988320
  H     -10.532895     -5.442770      5.256598
  H     -10.851980     -7.107147      5.773244
  H      -8.608826     -7.427858      6.266476
  H      -8.106691     -5.185641      7.204348
  H      -6.880147     -5.975145      6.196098
  H      -7.213658     -3.559181      5.798406
  H      -8.853235     -3.818980      5.248087
  H      -8.744534     -6.069511      3.404372
  H      -9.336766     -4.460892      3.087965
  H      -9.069295     -5.408782      0.933734
  H      -7.500206     -6.112866      1.286559
  H      -7.754474     -3.759730     -0.105146
  H      -6.343867     -4.118925      0.893837
  H      -8.805285     -2.606859      1.911280
  H      -7.296435     -1.846586      1.412831
  H      -6.021414     -2.864444      3.124025
  H      -7.470903     -2.245195      3.929028
  H      -3.715065     -1.007303      8.587244
  H      -3.236604      0.038179      7.227739
  H      -2.053421     -0.362449      8.508483
  H      -1.829353     -1.678047      6.428083
  H      -2.607775     -3.167750      8.817857
  H      -0.969083     -2.693270      8.370850
  H      -1.326795     -4.040774      6.183919
  H      -0.982489     -4.894436      7.674100
  H      -1.784448     -6.987547      7.401132
  H      -3.526590     -7.289323      7.370146
  H      -2.712428     -7.377368      9.655205
  H      -1.855715     -5.855116      9.511342
  H      -4.493498     -6.168627     10.537638
  H      -3.731213     -4.639945     10.115510
  H      -5.891878     -4.849235      8.917411
  H      -5.398631     -6.393133      8.234109
  H      -4.277834     -3.609910      7.675019
  H      -5.072344     -4.711231      6.551040
  N      -4.585635     -2.649992      5.163886
  H      -5.487059     -2.716345      5.645557
  H      -4.645714     -1.812916      4.577098
  H      -3.865824     -2.435753      5.911606
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376588961813
  N      -3.258227     -3.865108      2.371788
  C      -3.299225     -4.828844      1.265008
  C      -2.953640     -6.208773      1.790396
  N      -3.783837     -6.508335      2.986261
  C      -5.103940     -7.090382      2.627676
  C      -6.109242     -6.657136      3.679080
  N      -6.051741     -5.190655      3.790494
  Mo     -4.179632     -4.546047      4.015933
  N      -3.126819     -5.477678      5.435992
  C      -2.204641     -6.455175      4.835527
  C      -3.033650     -7.365860      3.945502
  H      -1.691065     -7.067113      5.587098
  H      -1.411080     -5.960196      4.244839
  H      -3.761185     -7.903276      4.568206
  H      -2.426066     -8.103767      3.395022
  H      -7.110388     -7.010812      3.405650
  H      -5.871411     -7.143937      4.643477
  H      -5.398940     -6.682787      1.651375
  H      -5.024782     -8.187300      2.540039
  H      -2.566377     -4.591431      0.487152
  H      -4.289627     -4.839139      0.771324
  H      -1.901358     -6.209746      2.106423
  H      -3.087156     -6.994821      1.027546
  C       1.069973     -0.880115      2.835189
  N      -0.283070     -0.332499      2.885556
  C      -1.146600     -1.005186      3.851057
  C      -1.640585     -2.395260      3.430186
  C      -2.549501     -2.552673      2.176906
  C      -1.627662     -2.499532      0.927623
  C      -2.287631     -2.294749     -0.445457
  C      -3.308691     -1.157198     -0.426046
  C      -4.302136     -1.367895      0.714464
  C      -3.564055     -1.393355      2.052343
  C     -10.218097     -6.242399      5.960578
  N      -8.814499     -6.585153      5.741156
  C      -7.885526     -5.538356      6.168070
  C      -7.858528     -4.293644      5.277433
  C      -7.347702     -4.440116      3.817701
  C      -8.450440     -5.109965      2.965995
  C      -8.125272     -5.232054      1.472757
  C      -7.428828     -3.969267      0.927233
  C      -7.715908     -2.774781      1.834186
  C      -7.112236     -3.009997      3.223825
  C      -2.869187     -0.752686      7.882057
  N      -2.517112     -1.952248      7.115666
  C      -1.944151     -3.016817      7.956217
  C      -1.759334     -4.314009      7.175123
  C      -3.009389     -5.238678      6.910023
  C      -2.775766     -6.566039      7.676076
  C      -2.788317     -6.391894      9.202721
  C      -4.022573     -5.614430      9.714898
  C      -5.020882     -5.407239      8.581240
  C      -4.378603     -4.665475      7.403075
  H       1.554548     -0.947914      3.831727
  H       1.694489     -0.252878      2.185715
  H       1.052994     -1.891171      2.402565
  H      -0.235494      0.660124      3.116685
  H      -0.621952     -1.136791      4.828673
  H      -2.010017     -0.350964      4.045554
  H      -0.785369     -3.078598      3.297040
  H      -2.189637     -2.797100      4.297451
  H      -0.964575     -3.380849      0.924257
  H      -0.978391     -1.629450      1.112107
  H      -1.496443     -2.088771     -1.183298
  H      -2.798304     -3.205475     -0.794346
  H      -3.827990     -1.096122     -1.394420
  H      -2.792000     -0.193152     -0.276930
  H      -5.055900     -0.565512      0.726275
  H      -4.848663     -2.314489      0.566401
  H      -4.293386     -1.440051      2.873040
  H      -3.021766     -0.439958      2.157598
  H     -10.427532     -5.874835      6.986924
  H     -10.532785     -5.459272      5.255460
  H     -10.843812     -7.124957      5.772519
  H      -8.599023     -7.435717      6.263127
  H      -8.108450     -5.192951      7.202762
  H      -6.877182     -5.976473      6.195381
  H      -7.219529     -3.560938      5.799379
  H      -8.857102     -3.827125      5.246112
  H      -8.740694     -6.074126      3.401978
  H      -9.336028     -4.465977      3.086025
  H      -9.068086     -5.407058      0.931983
  H      -7.501793     -6.118504      1.283897
  H      -7.742847     -3.765793     -0.106738
  H      -6.337994     -4.125732      0.900013
  H      -8.803980     -2.613091      1.905030
  H      -7.294897     -1.850338      1.411084
  H      -6.025563     -2.858696      3.131670
  H      -7.483782     -2.248841      3.927998
  H      -3.702517     -0.987690      8.560197
  H      -3.197968      0.040746      7.197042
  H      -2.032168     -0.364695      8.491944
  H      -1.807358     -1.696327      6.421768
  H      -2.615716     -3.162923      8.815829
  H      -0.969873     -2.702925      8.379808
  H      -1.320746     -4.060652      6.197324
  H      -0.992422     -4.907670      7.694721
  H      -1.803803     -7.000101      7.405072
  H      -3.547604     -7.290145      7.370080
  H      -2.751291     -7.393957      9.654844
  H      -1.863379     -5.887164      9.520339
  H      -4.496365     -6.144942     10.553285
  H      -3.719488     -4.630796     10.109292
  H      -5.894287     -4.833968      8.928213
  H      -5.410644     -6.383286      8.249234
  H      -4.282179     -3.606669      7.674284
  H      -5.077336     -4.713926      6.555735
  N      -4.584448     -2.649663      5.167657
  H      -5.485836     -2.711111      5.649271
  H      -4.640874     -1.815264      4.576616
  H      -3.860376     -2.438323      5.910381
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376605644626
  N      -3.258651     -3.861150      2.372570
  C      -3.299617     -4.824959      1.265343
  C      -2.950909     -6.204062      1.790784
  N      -3.781255     -6.505469      2.986188
  C      -5.100575     -7.088717      2.626800
  C      -6.106759     -6.657128      3.678256
  N      -6.050845     -5.190609      3.789836
  Mo     -4.179849     -4.544008      4.015933
  N      -3.129512     -5.475537      5.438540
  C      -2.204199     -6.449887      4.837440
  C      -3.030192     -7.361767      3.945690
  H      -1.690507     -7.062391      5.588604
  H      -1.410547     -5.952967      4.248580
  H      -3.756888     -7.901618      4.567232
  H      -2.420120     -8.097885      3.395511
  H      -7.107293     -7.012213      3.404515
  H      -5.868799     -7.144027      4.642577
  H      -5.395987     -6.679754      1.651171
  H      -5.019964     -8.185360      2.537321
  H      -2.568729     -4.585860      0.486151
  H      -4.290666     -4.836623      0.773078
  H      -1.898899     -6.201538      2.107832
  H      -3.081245     -6.990972      1.028267
  C       1.073956     -0.883647      2.833282
  N      -0.277529     -0.332253      2.883655
  C      -1.142951     -1.002458      3.849282
  C      -1.640625     -2.391685      3.429684
  C      -2.550592     -2.548330      2.177230
  C      -1.630397     -2.495224      0.926760
  C      -2.292245     -2.290790     -0.445434
  C      -3.314680     -1.154357     -0.424786
  C      -4.306051     -1.365792      0.717502
  C      -3.565746     -1.389441      2.054101
  C     -10.213292     -6.245461      5.964157
  N      -8.809313     -6.586194      5.743353
  C      -7.881561     -5.537724      6.169235
  C      -7.857211     -4.293657      5.277782
  C      -7.347081     -4.440507      3.817819
  C      -8.450408     -5.110815      2.966957
  C      -8.125548     -5.234728      1.473724
  C      -7.425378     -3.974381      0.927436
  C      -7.712935     -2.777944      1.831597
  C      -7.112353     -3.010699      3.223019
  C      -2.863345     -0.751319      7.864876
  N      -2.514303     -1.957946      7.108291
  C      -1.947330     -3.018731      7.957477
  C      -1.761742     -4.319918      7.183428
  C      -3.013637     -5.240615      6.913756
  C      -2.785011     -6.571047      7.675879
  C      -2.798327     -6.402525      9.203533
  C      -4.025541     -5.615129      9.716805
  C      -5.025469     -5.405199      8.585181
  C      -4.382238     -4.665645      7.406038
  H       1.557767     -0.953867      3.830057
  H       1.700639     -0.257683      2.184678
  H       1.054260     -1.894265      2.399711
  H      -0.227346      0.660118      3.115391
  H      -0.618163     -1.135103      4.826761
  H      -2.004197     -0.345408      4.043763
  H      -0.786779     -3.076799      3.296644
  H      -2.190285     -2.791397      4.297472
  H      -0.967422     -3.376585      0.922495
  H      -0.981054     -1.625009      1.110420
  H      -1.502016     -2.083695     -1.183978
  H      -2.802433     -3.202060     -0.793914
  H      -3.835917     -1.094614     -1.392212
  H      -2.798852     -0.189612     -0.277268
  H      -5.061656     -0.565192      0.729529
  H      -4.850360     -2.313986      0.571198
  H      -4.293849     -1.436066      2.876065
  H      -3.023464     -0.435915      2.158149
  H     -10.421583     -5.876311      6.990178
  H     -10.530454     -5.464166      5.258067
  H     -10.837805     -7.129435      5.778774
  H      -8.592181     -7.436090      6.265781
  H      -8.104652     -5.192288      7.203870
  H      -6.872574     -5.974390      6.196187
  H      -7.219780     -3.558943      5.798915
  H      -8.856866     -3.829385      5.246386
  H      -8.740475     -6.074533      3.404026
  H      -9.335744     -4.466383      3.086549
  H      -9.069136     -5.406538      0.933208
  H      -7.505202     -6.123413      1.285146
  H      -7.736520     -3.772102     -0.107652
  H      -6.334756     -4.133060      0.903091
  H      -8.801113     -2.615877      1.900252
  H      -7.290921     -1.854364      1.407640
  H      -6.025744     -2.857184      3.134237
  H      -7.487916     -2.249929      3.925547
  H      -3.701584     -0.976350      8.540425
  H      -3.183691      0.039319      7.172653
  H      -2.027081     -0.364065      8.476329
  H      -1.801727     -1.709604      6.414427
  H      -2.623260     -3.159228      8.814639
  H      -0.974396     -2.704536      8.383972
  H      -1.316497     -4.072102      6.207231
  H      -1.000073     -4.913955      7.710295
  H      -1.814211     -7.007596      7.404696
  H      -3.558870     -7.291577      7.366572
  H      -2.772911     -7.406909      9.651229
  H      -1.868923     -5.908151      9.524240
  H      -4.499724     -6.139256     10.559037
  H      -3.715205     -4.631962     10.106797
  H      -5.896681     -4.829334      8.933238
  H      -5.418032     -6.380323      8.253732
  H      -4.284912     -3.606569      7.676182
  H      -5.080068     -4.714978      6.558118
  N      -4.584588     -2.649861      5.168904
  H      -5.487267     -2.707979      5.648131
  H      -4.636794     -1.816488      4.576042
  H      -3.860010     -2.441329      5.911395
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376623748946
  N      -3.262174     -3.855995      2.372087
  C      -3.301257     -4.820753      1.264805
  C      -2.947371     -6.198028      1.791288
  N      -3.778521     -6.502074      2.985622
  C      -5.096177     -7.087474      2.624459
  C      -6.104439     -6.658390      3.675174
  N      -6.051204     -5.191674      3.787800
  Mo     -4.181974     -4.541675      4.015308
  N      -3.134369     -5.472033      5.441580
  C      -2.205085     -6.442635      4.839650
  C      -3.026871     -7.356524      3.946126
  H      -1.690040     -7.054828      5.590181
  H      -1.412237     -5.942976      4.252127
  H      -3.753022     -7.898914      4.566028
  H      -2.413296     -8.090538      3.396942
  H      -7.103885     -7.015218      3.399940
  H      -5.866928     -7.145760      4.639387
  H      -5.391676     -6.677030      1.649411
  H      -5.013099     -8.183709      2.533063
  H      -2.573116     -4.579016      0.483958
  H      -4.293087     -4.835809      0.774291
  H      -1.896009     -6.189662      2.110549
  H      -3.072267     -6.986728      1.029690
  C       1.079036     -0.890031      2.835542
  N      -0.270633     -0.334315      2.886243
  C      -1.139017     -1.003006      3.850259
  C      -1.641816     -2.390039      3.429558
  C      -2.553158     -2.543167      2.177593
  C      -1.635136     -2.489441      0.925925
  C      -2.299514     -2.283283     -0.444677
  C      -3.322918     -1.147670     -0.421131
  C      -4.311379     -1.359975      0.723572
  C      -3.567821     -1.383823      2.058085
  C     -10.211520     -6.252697      5.966951
  N      -8.807408     -6.591557      5.743910
  C      -7.880169     -5.541755      6.167623
  C      -7.858910     -4.298030      5.275813
  C      -7.348881     -4.443762      3.815700
  C      -8.450781     -5.116195      2.964535
  C      -8.124104     -5.241143      1.471609
  C      -7.421377     -3.982166      0.925669
  C      -7.712565     -2.784299      1.826605
  C      -7.116782     -3.013796      3.220676
  C      -2.840314     -0.746118      7.848406
  N      -2.504716     -1.962657      7.101657
  C      -1.943105     -3.020550      7.957720
  C      -1.763127     -4.326877      7.191227
  C      -3.019317     -5.240778      6.917747
  C      -2.798683     -6.574481      7.676584
  C      -2.811146     -6.411083      9.205247
  C      -4.027929     -5.609245      9.720170
  C      -5.030402     -5.394674      8.591771
  C      -4.385625     -4.660605      7.409956
  H       1.560861     -0.966428      3.832853
  H       1.708953     -0.263317      2.190837
  H       1.056841     -1.898643      2.397375
  H      -0.217563      0.657284      3.120467
  H      -0.615174     -1.138545      4.827937
  H      -1.997565     -0.342453      4.044941
  H      -0.790143     -3.077826      3.295968
  H      -2.192529     -2.787880      4.297222
  H      -0.973469     -3.371689      0.919207
  H      -0.984409     -1.620268      1.109496
  H      -1.510418     -2.074312     -1.183902
  H      -2.809477     -3.194553     -0.793811
  H      -3.846660     -1.088189     -1.387211
  H      -2.807470     -0.182530     -0.274873
  H      -5.068282     -0.560693      0.736936
  H      -4.854421     -2.309230      0.579086
  H      -4.293827     -1.430027      2.881999
  H      -3.024213     -0.430955      2.161663
  H     -10.417967     -5.881199      6.992515
  H     -10.531808     -5.473895      5.259497
  H     -10.834792     -7.138346      5.785461
  H      -8.588108     -7.440867      6.266419
  H      -8.102195     -5.196337      7.202483
  H      -6.870743     -5.977423      6.193126
  H      -7.223619     -3.561310      5.796636
  H      -8.859918     -3.836592      5.244519
  H      -8.739246     -6.079987      3.402496
  H      -9.337291     -4.473119      3.082814
  H      -9.067485     -5.411097      0.930071
  H      -7.505417     -6.131105      1.283867
  H      -7.728512     -3.781525     -0.110958
  H      -6.330671     -4.141343      0.905558
  H      -8.801204     -2.623524      1.891375
  H      -7.290355     -1.860951      1.402441
  H      -6.030386     -2.855960      3.136820
  H      -7.498678     -2.254071      3.921018
  H      -3.680768     -0.955645      8.526260
  H      -3.152153      0.041923      7.149337
  H      -1.999543     -0.362668      8.456040
  H      -1.792991     -1.726530      6.402445
  H      -2.619986     -3.153107      8.815529
  H      -0.969047     -2.708077      8.382880
  H      -1.311118     -4.086313      6.216240
  H      -1.008256     -4.923478      7.724993
  H      -1.830691     -7.016613      7.404644
  H      -3.577012     -7.289306      7.365251
  H      -2.800669     -7.417490      9.648910
  H      -1.875238     -5.930754      9.528251
  H      -4.502974     -6.124341     10.567535
  H      -3.706434     -4.627193     10.103963
  H      -5.897174     -4.813285      8.941481
  H      -5.429287     -6.367955      8.262092
  H      -4.284692     -3.601121      7.677431
  H      -5.083700     -4.710092      6.562454
  N      -4.587406     -2.650241      5.170499
  H      -5.491217     -2.704575      5.646973
  H      -4.635248     -1.818102      4.575590
  H      -3.861658     -2.444494      5.912132
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376640465842
  N      -3.265500     -3.851468      2.370649
  C      -3.302358     -4.817457      1.263963
  C      -2.943664     -6.192676      1.792025
  N      -3.775021     -6.498364      2.985697
  C      -5.091252     -7.086254      2.624060
  C      -6.101351     -6.658841      3.674376
  N      -6.050861     -5.191894      3.787744
  Mo     -4.183155     -4.538886      4.014102
  N      -3.136088     -5.466714      5.443243
  C      -2.203713     -6.434244      4.840646
  C      -3.022388     -7.350569      3.947051
  H      -1.686082     -7.044958      5.590572
  H      -1.412762     -5.932054      4.252770
  H      -3.747979     -7.894260      4.566438
  H      -2.406166     -8.083278      3.399012
  H      -7.099855     -7.017322      3.398214
  H      -5.863669     -7.146398      4.638470
  H      -5.387287     -6.675830      1.649089
  H      -5.005933     -8.182247      2.532471
  H      -2.576397     -4.573873      0.481786
  H      -4.294873     -4.836204      0.774967
  H      -1.892800     -6.179009      2.112813
  H      -3.064096     -6.983324      1.031688
  C       1.083593     -0.898023      2.833712
  N      -0.264369     -0.338225      2.884571
  C      -1.134779     -1.003482      3.849333
  C      -1.641814     -2.389197      3.429591
  C      -2.554291     -2.539483      2.177452
  C      -1.637498     -2.485872      0.925429
  C      -2.303287     -2.277982     -0.444119
  C      -3.327206     -1.142790     -0.418729
  C      -4.313490     -1.354850      0.727885
  C      -3.567482     -1.379058      2.060786
  C     -10.208501     -6.256106      5.967706
  N      -8.804353     -6.594490      5.744709
  C      -7.876962     -5.544808      6.168718
  C      -7.858136     -4.300716      5.277686
  C      -7.349612     -4.445508      3.817113
  C      -8.451809     -5.118742      2.967157
  C      -8.124977     -5.244483      1.474071
  C      -7.420335     -3.986694      0.927851
  C      -7.712353     -2.787646      1.826813
  C      -7.119064     -3.015487      3.222260
  C      -2.831995     -0.740892      7.826959
  N      -2.500986     -1.965724      7.091837
  C      -1.947427     -3.019220      7.957937
  C      -1.766195     -4.331094      7.201517
  C      -3.023555     -5.240933      6.920324
  C      -2.808131     -6.578122      7.674389
  C      -2.820801     -6.421074      9.203967
  C      -4.031263     -5.611523      9.720899
  C      -5.034818     -5.392419      8.594519
  C      -4.389195     -4.659486      7.412357
  H       1.563890     -0.979097      3.831412
  H       1.716213     -0.271043      2.191940
  H       1.059188     -1.905174      2.392202
  H      -0.208275      0.653386      3.118084
  H      -0.611622     -1.139443      4.827389
  H      -1.991200     -0.339751      4.043034
  H      -0.791916     -3.079246      3.295862
  H      -2.193501     -2.785437      4.297895
  H      -0.977704     -3.369460      0.916846
  H      -0.984701     -1.618283      1.109130
  H      -1.514660     -2.067449     -1.183428
  H      -2.812772     -3.189172     -0.794323
  H      -3.852552     -1.083506     -1.383935
  H      -2.811921     -0.177375     -0.273548
  H      -5.070788     -0.555972      0.742091
  H      -4.856552     -2.304529      0.585323
  H      -4.291732     -1.423662      2.886356
  H      -3.021895     -0.427148      2.163857
  H     -10.414894     -5.883393      6.992870
  H     -10.529594     -5.478574      5.259210
  H     -10.831062     -7.142563      5.787727
  H      -8.584773     -7.444450      6.265949
  H      -8.097978     -5.200274      7.204126
  H      -6.867327     -5.980052      6.192716
  H      -7.223771     -3.562858      5.797929
  H      -8.860106     -3.841199      5.247732
  H      -8.739350     -6.082340      3.406331
  H      -9.338742     -4.476215      3.085314
  H      -9.068506     -5.413147      0.932347
  H      -7.507679     -6.135420      1.286557
  H      -7.725724     -3.787027     -0.109508
  H      -6.329636     -4.146728      0.909370
  H      -8.801109     -2.626721      1.889649
  H      -7.289515     -1.864893      1.402060
  H      -6.032643     -2.855534      3.141027
  H      -7.504040     -2.256051      3.921293
  H      -3.678070     -0.938401      8.501416
  H      -3.133946      0.043492      7.119454
  H      -1.991979     -0.358487      8.436241
  H      -1.786500     -1.739761      6.392273
  H      -2.629504     -3.144859      8.812903
  H      -0.975160     -2.706188      8.386789
  H      -1.302877     -4.098234      6.229855
  H      -1.019724     -4.927805      7.746931
  H      -1.841951     -7.023490      7.401469
  H      -3.589374     -7.288496      7.360082
  H      -2.819475     -7.429516      9.643139
  H      -1.881022     -5.950453      9.530106
  H      -4.507183     -6.122669     10.570200
  H      -3.702889     -4.630865     10.102456
  H      -5.899119     -4.808522      8.946024
  H      -5.437177     -6.363982      8.264056
  H      -4.286933     -3.600043      7.679556
  H      -5.087264     -4.708174      6.564755
  N      -4.588836     -2.649954      5.172183
  H      -5.493754     -2.701721      5.646579
  H      -4.633194     -1.817922      4.576891
  H      -3.862728     -2.446917      5.914503
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376665484734
  N      -3.269080     -3.846903      2.369304
  C      -3.301824     -4.814621      1.263872
  C      -2.938825     -6.187682      1.794063
  N      -3.770632     -6.494480      2.986855
  C      -5.085035     -7.085137      2.624129
  C      -6.097599     -6.659482      3.672804
  N      -6.050201     -5.192369      3.787132
  Mo     -4.184484     -4.535813      4.013349
  N      -3.137462     -5.459456      5.445339
  C      -2.201853     -6.423819      4.842108
  C      -3.017221     -7.343884      3.949813
  H      -1.679182     -7.030805      5.591469
  H      -1.414769     -5.918197      4.252063
  H      -3.742539     -7.888035      4.569089
  H      -2.398411     -8.075707      3.403488
  H      -7.094976     -7.019320      3.394464
  H      -5.860718     -7.147106      4.637047
  H      -5.380875     -6.675476      1.648732
  H      -4.997460     -8.180978      2.533304
  H      -2.576859     -4.569441      0.481420
  H      -4.294363     -4.837452      0.775080
  H      -1.888546     -6.169320      2.116497
  H      -3.055134     -6.980429      1.035228
  C       1.086589     -0.902185      2.830284
  N      -0.260176     -0.339699      2.882415
  C      -1.131375     -1.002605      3.848004
  C      -1.642008     -2.387204      3.429087
  C      -2.556050     -2.535403      2.177255
  C      -1.641225     -2.480846      0.924423
  C      -2.309679     -2.272977     -0.443793
  C      -3.335876     -1.139925     -0.416365
  C      -4.318752     -1.352411      0.732961
  C      -3.569257     -1.375271      2.063668
  C     -10.206600     -6.261784      5.968889
  N      -8.802496     -6.599554      5.745935
  C      -7.874915     -5.549601      6.168540
  C      -7.858491     -4.305407      5.277617
  C      -7.350658     -4.448562      3.816793
  C      -8.451309     -5.123229      2.966291
  C      -8.122868     -5.248185      1.473284
  C      -7.417392     -3.990369      0.928480
  C      -7.712111     -2.791177      1.826259
  C      -7.122237     -3.017944      3.223446
  C      -2.811441     -0.736375      7.810761
  N      -2.493391     -1.970678      7.085974
  C      -1.945921     -3.020578      7.959547
  C      -1.768185     -4.338920      7.213917
  C      -3.029255     -5.240929      6.923206
  C      -2.823862     -6.582853      7.671847
  C      -2.836795     -6.433228      9.202354
  C      -4.037069     -5.610418      9.721466
  C      -5.041349     -5.383425      8.597518
  C      -4.393184     -4.654866      7.413881
  H       1.565760     -0.988833      3.828048
  H       1.721084     -0.273292      2.192254
  H       1.061044     -1.907217      2.383922
  H      -0.201934      0.651939      3.115127
  H      -0.608369     -1.138712      4.826100
  H      -1.986155     -0.336653      4.041564
  H      -0.793899     -3.079396      3.294980
  H      -2.193916     -2.781610      4.298091
  H      -0.981848     -3.364724      0.913979
  H      -0.987447     -1.613884      1.107284
  H      -1.522467     -2.059834     -1.183908
  H      -2.817122     -3.185170     -0.794355
  H      -3.863407     -1.081900     -1.380438
  H      -2.822164     -0.173369     -0.272963
  H      -5.077362     -0.554780      0.748223
  H      -4.860984     -2.303080      0.593410
  H      -4.290891     -1.418560      2.891579
  H      -3.022979     -0.423493      2.165202
  H     -10.413055     -5.886924      6.993277
  H     -10.528949     -5.486386      5.258642
  H     -10.828207     -7.149427      5.791431
  H      -8.582127     -7.449751      6.266331
  H      -8.094214     -5.205005      7.204314
  H      -6.865123     -5.984498      6.191112
  H      -7.225095     -3.566448      5.797332
  H      -8.861323     -3.847673      5.248781
  H      -8.737514     -6.087128      3.405773
  H      -9.339502     -4.482339      3.083936
  H      -9.065709     -5.416613      0.930282
  H      -7.505494     -6.139089      1.285828
  H      -7.720494     -3.791238     -0.109681
  H      -6.326622     -4.150100      0.912225
  H      -8.801163     -2.631044      1.886308
  H      -7.289086     -1.868335      1.401941
  H      -6.035879     -2.854957      3.145753
  H      -7.511103     -2.259363      3.921255
  H      -3.658947     -0.919220      8.487524
  H      -3.106342      0.044555      7.096482
  H      -1.967020     -0.356956      8.415724
  H      -1.780200     -1.757663      6.381088
  H      -2.629520     -3.137934      8.814658
  H      -0.973067     -2.708474      8.387883
  H      -1.290841     -4.116275      6.246445
  H      -1.033367     -4.937597      7.772735
  H      -1.861251     -7.035088      7.397853
  H      -3.610637     -7.285498      7.353919
  H      -2.849209     -7.443858      9.636451
  H      -1.891195     -5.977619      9.532986
  H      -4.515797     -6.115119     10.573024
  H      -3.697045     -4.632495     10.099794
  H      -5.900693     -4.793444      8.951008
  H      -5.451557     -6.351798      8.267374
  H      -4.287491     -3.595201      7.678615
  H      -5.091673     -4.702433      6.566527
  N      -4.589379     -2.648361      5.174712
  H      -5.495027     -2.697282      5.647814
  H      -4.630350     -1.815764      4.579902
  H      -3.862238     -2.448095      5.917247
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376719274872
  N      -3.275271     -3.837857      2.367597
  C      -3.300135     -4.808902      1.265022
  C      -2.930034     -6.178641      1.798744
  N      -3.761123     -6.486937      2.991282
  C      -5.072677     -7.083675      2.628305
  C      -6.089003     -6.660830      3.674633
  N      -6.048064     -5.193291      3.788904
  Mo     -4.186251     -4.528907      4.013438
  N      -3.137631     -5.444228      5.449617
  C      -2.195080     -6.401703      4.845095
  C      -3.004339     -7.330395      3.956699
  H      -1.660942     -6.999764      5.593421
  H      -1.417092     -5.888577      4.249670
  H      -3.727718     -7.875854      4.577060
  H      -2.380973     -8.060183      3.412881
  H      -7.084510     -7.024009      3.393984
  H      -5.852165     -7.146954      4.639558
  H      -5.368889     -6.677274      1.651638
  H      -4.980996     -8.179430      2.540553
  H      -2.575792     -4.561660      0.482796
  H      -4.292216     -4.838903      0.775674
  H      -1.880218     -6.153769      2.122100
  H      -3.041230     -6.974306      1.042145
  C       1.090494     -0.907687      2.820967
  N      -0.253769     -0.339491      2.874579
  C      -1.126547     -0.996520      3.842483
  C      -1.642549     -2.380299      3.427390
  C      -2.559444     -2.527176      2.176801
  C      -1.647666     -2.471098      0.922452
  C      -2.320146     -2.264111     -0.444016
  C      -3.349121     -1.133781     -0.413943
  C      -4.327070     -1.346013      0.739391
  C      -3.572581     -1.367102      2.067166
  C     -10.207275     -6.272120      5.964657
  N      -8.802985     -6.609758      5.744639
  C      -7.875461     -5.560778      6.169033
  C      -7.859640     -4.315218      5.279976
  C      -7.351984     -4.455006      3.819044
  C      -8.449048     -5.133180      2.967381
  C      -8.118230     -5.255821      1.474530
  C      -7.413320     -3.996640      0.932618
  C      -7.714007     -2.798010      1.829141
  C      -7.128991     -3.022716      3.228902
  C      -2.771086     -0.729830      7.773347
  N      -2.472917     -1.981686      7.070911
  C      -1.944203     -3.024528      7.963048
  C      -1.771178     -4.356667      7.241513
  C      -3.039589     -5.241695      6.929392
  C      -2.856172     -6.594120      7.665346
  C      -2.870326     -6.461888      9.197712
  C      -4.047036     -5.609624      9.722086
  C      -5.052993     -5.365784      8.603628
  C      -4.400121     -4.646246      7.416695
  H       1.567969     -1.002148      3.818818
  H       1.728448     -0.277265      2.187914
  H       1.062021     -1.909891      2.368337
  H      -0.190896      0.652580      3.103922
  H      -0.604087     -1.130985      4.821014
  H      -1.979041     -0.327154      4.034582
  H      -0.797389     -3.075996      3.292952
  H      -2.194075     -2.770373      4.298829
  H      -0.987869     -3.354693      0.909724
  H      -0.993094     -1.604436      1.103561
  H      -1.535313     -2.047961     -1.185843
  H      -2.824960     -3.177758     -0.794344
  H      -3.879829     -1.077738     -1.376378
  H      -2.837404     -0.165683     -0.273487
  H      -5.086435     -0.549086      0.756429
  H      -4.869372     -2.297290      0.604208
  H      -4.290714     -1.408213      2.898219
  H      -3.025789     -0.415209      2.166258
  H     -10.416139     -5.895568      6.987967
  H     -10.529142     -5.498459      5.252318
  H     -10.827821     -7.160683      5.787993
  H      -8.583444     -7.461350      6.262921
  H      -8.094238     -5.217267      7.205306
  H      -6.865743     -5.995864      6.191203
  H      -7.226648     -3.576225      5.800092
  H      -8.862990     -3.858543      5.252385
  H      -8.732187     -6.098115      3.406781
  H      -9.339881     -4.495807      3.084357
  H      -9.059763     -5.424935      0.929520
  H      -7.499359     -6.145682      1.286592
  H      -7.713074     -3.798505     -0.106734
  H      -6.322256     -4.154193      0.920038
  H      -8.803699     -2.640642      1.885140
  H      -7.292119     -1.874282      1.405711
  H      -6.043181     -2.852980      3.157127
  H      -7.525353     -2.266621      3.925105
  H      -3.625116     -0.885176      8.448747
  H      -3.048372      0.044022      7.044447
  H      -1.922291     -0.355992      8.375571
  H      -1.757013     -1.793665      6.361862
  H      -2.635853     -3.123500      8.814156
  H      -0.971991     -2.715741      8.395608
  H      -1.262695     -4.157261      6.284665
  H      -1.062658     -4.957782      7.830575
  H      -1.901374     -7.060816      7.388590
  H      -3.654467     -7.279463      7.338355
  H      -2.914309     -7.476989      9.619561
  H      -1.912770     -6.040566      9.539174
  H      -4.531378     -6.099710     10.578935
  H      -3.681293     -4.638141     10.092833
  H      -5.901800     -4.763290      8.961659
  H      -5.479563     -6.327493      8.274942
  H      -4.287995     -3.585916      7.675506
  H      -5.099318     -4.692635      6.569677
  N      -4.587158     -2.642946      5.180398
  H      -5.491607     -2.687979      5.655911
  H      -4.625943     -1.809662      4.586297
  H      -3.854807     -2.446658      5.919600
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376811978217
  N      -3.281919     -3.829954      2.365431
  C      -3.298597     -4.804384      1.266560
  C      -2.922378     -6.171305      1.803621
  N      -3.750685     -6.479676      2.997653
  C      -5.059728     -7.083713      2.636684
  C      -6.079212     -6.662114      3.680181
  N      -6.044893     -5.194079      3.792003
  Mo     -4.187257     -4.521427      4.014315
  N      -3.133785     -5.426297      5.452680
  C      -2.184553     -6.376927      4.846994
  C      -2.988528     -7.316062      3.965290
  H      -1.636287     -6.963055      5.594439
  H      -1.418072     -5.855949      4.243715
  H      -3.708667     -7.862188      4.588809
  H      -2.361732     -8.044269      3.423424
  H      -7.073080     -7.028906      3.398055
  H      -5.842152     -7.144916      4.646559
  H      -5.356697     -6.683832      1.657619
  H      -4.964006     -8.179658      2.555138
  H      -2.573696     -4.556042      0.485294
  H      -4.289778     -4.841155      0.775796
  H      -1.872222     -6.142512      2.125286
  H      -3.031822     -6.969264      1.049153
  C       1.092185     -0.912194      2.809027
  N      -0.249773     -0.338918      2.865247
  C      -1.122864     -0.990733      3.835917
  C      -1.642411     -2.374413      3.424784
  C      -2.562377     -2.520711      2.176059
  C      -1.653378     -2.463092      0.920073
  C      -2.329579     -2.257654     -0.445001
  C      -3.360317     -1.129208     -0.412802
  C      -4.334099     -1.340534      0.743960
  C      -3.575227     -1.360191      2.069355
  C     -10.209383     -6.280004      5.960784
  N      -8.805043     -6.618505      5.744345
  C      -7.877400     -5.570820      6.170598
  C      -7.860072     -4.324191      5.282781
  C      -7.352047     -4.461392      3.821991
  C      -8.444774     -5.143473      2.968679
  C      -8.111743     -5.262834      1.476135
  C      -7.411634     -3.999948      0.936854
  C      -7.717987     -2.803420      1.834395
  C      -7.134349     -3.027267      3.235035
  C      -2.736128     -0.726083      7.741493
  N      -2.453116     -1.991786      7.058301
  C      -1.943080     -3.028167      7.967570
  C      -1.773516     -4.373493      7.270242
  C      -3.048199     -5.241383      6.934252
  C      -2.888006     -6.605056      7.655681
  C      -2.905462     -6.492283      9.189605
  C      -4.058875     -5.612594      9.719694
  C      -5.064517     -5.349199      8.605720
  C      -4.405867     -4.637239      7.417085
  H       1.569047     -1.013671      3.806464
  H       1.732634     -0.280249      2.180004
  H       1.060781     -1.911736      2.350655
  H      -0.182442      0.653678      3.090682
  H      -0.600312     -1.123012      4.814550
  H      -1.974116     -0.319560      4.027160
  H      -0.799457     -3.072457      3.289069
  H      -2.192004     -2.761240      4.299131
  H      -0.992064     -3.345651      0.905746
  H      -0.998827     -1.596023      1.099189
  H      -1.547239     -2.039849     -1.189027
  H      -2.832559     -3.172590     -0.794197
  H      -3.893678     -1.074731     -1.373872
  H      -2.849885     -0.160006     -0.274982
  H      -5.093071     -0.543179      0.762903
  H      -4.877579     -2.291525      0.612291
  H      -4.290246     -1.399446      2.903100
  H      -3.028510     -0.407899      2.165774
  H     -10.421054     -5.902205      6.983078
  H     -10.529668     -5.507292      5.246717
  H     -10.829690     -7.168726      5.783939
  H      -8.587209     -7.471355      6.261106
  H      -8.096328     -5.227445      7.206920
  H      -6.867955     -6.006615      6.193743
  H      -7.226015     -3.586281      5.803220
  H      -8.863018     -3.866622      5.255866
  H      -8.724749     -6.109795      3.407170
  H      -9.338464     -4.509980      3.085181
  H      -9.051443     -5.436132      0.929368
  H      -7.488193     -6.149502      1.287806
  H      -7.711279     -3.802194     -0.102613
  H      -6.320046     -4.152883      0.924975
  H      -8.808287     -2.649789      1.888935
  H      -7.298926     -1.877907      1.412057
  H      -6.049190     -2.851932      3.166102
  H      -7.535177     -2.273568      3.931117
  H      -3.595117     -0.859950      8.415205
  H      -2.999805      0.041233      7.000729
  H      -1.884358     -0.356021      8.341797
  H      -1.733725     -1.824812      6.347751
  H      -2.643013     -3.109864      8.813776
  H      -0.971905     -2.722851      8.405376
  H      -1.231970     -4.198582      6.326615
  H      -1.093473     -4.975306      7.890943
  H      -1.941494     -7.086453      7.375835
  H      -3.697612     -7.271666      7.317768
  H      -2.980345     -7.511345      9.597833
  H      -1.937974     -6.105603      9.543913
  H      -4.550176     -6.090706     10.579247
  H      -3.667918     -4.649383     10.086003
  H      -5.902759     -4.734506      8.968282
  H      -5.507678     -6.303250      8.277084
  H      -4.287986     -3.576463      7.670626
  H      -5.105132     -4.681976      6.569743
  N      -4.582618     -2.634185      5.184618
  H      -5.483232     -2.678749      5.667743
  H      -4.625438     -1.799705      4.592321
  H      -3.843218     -2.439041      5.918199
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.376912304247
  N      -3.289972     -3.823486      2.362223
  C      -3.297926     -4.801597      1.268197
  C      -2.916331     -6.166085      1.808638
  N      -3.739615     -6.472820      3.006056
  C      -5.046502     -7.085485      2.649669
  C      -6.068509     -6.663342      3.689793
  N      -6.040978     -5.194738      3.796568
  Mo     -4.187736     -4.513397      4.015826
  N      -3.125348     -5.405180      5.454089
  C      -2.170197     -6.349523      4.847368
  C      -2.970061     -7.300919      3.975653
  H      -1.605025     -6.920361      5.593948
  H      -1.417933     -5.820722      4.233304
  H      -3.685728     -7.846627      4.604668
  H      -2.341247     -8.028290      3.435218
  H      -7.061000     -7.033987      3.407076
  H      -5.830935     -7.140826      4.658450
  H      -5.344630     -6.695897      1.666957
  H      -4.946840     -8.181888      2.578021
  H      -2.571367     -4.553160      0.488544
  H      -4.287835     -4.845075      0.775327
  H      -1.864975     -6.135907      2.125841
  H      -3.027520     -6.965925      1.056405
  C       1.092042     -0.917912      2.794844
  N      -0.247702     -0.339933      2.854822
  C      -1.119971     -0.987097      3.828712
  C      -1.641314     -2.371242      3.421243
  C      -2.564623     -2.516880      2.174901
  C      -1.658060     -2.457934      0.917258
  C      -2.337585     -2.254057     -0.446746
  C      -3.368483     -1.126130     -0.412772
  C      -4.338894     -1.335381      0.746888
  C      -3.576137     -1.354674      2.070389
  C     -10.214429     -6.284794      5.955499
  N      -8.810229     -6.625697      5.744079
  C      -7.882038     -5.580138      6.172900
  C      -7.860413     -4.332550      5.285968
  C      -7.351245     -4.467817      3.825650
  C      -8.438679     -5.154236      2.970059
  C      -8.103564     -5.268949      1.477977
  C      -7.413517     -3.999476      0.941170
  C      -7.725145     -2.807033      1.842620
  C      -7.138695     -3.031613      3.242100
  C      -2.709721     -0.724068      7.718261
  N      -2.435486     -1.999021      7.049390
  C      -1.942546     -3.030153      7.972890
  C      -1.774553     -4.387347      7.298590
  C      -3.053813     -5.239053      6.937053
  C      -2.916264     -6.614221      7.642491
  C      -2.938661     -6.522176      9.177476
  C      -4.071407     -5.619958      9.714032
  C      -5.074410     -5.334886      8.603225
  C      -4.409370     -4.627819      7.414976
  H       1.569190     -1.026217      3.791401
  H       1.734253     -0.284170      2.169391
  H       1.057653     -1.914711      2.330694
  H      -0.175844      0.653315      3.075625
  H      -0.596871     -1.116756      4.807169
  H      -1.971048     -0.315705      4.019664
  H      -0.799905     -3.070524      3.282971
  H      -2.187383     -2.756433      4.298885
  H      -0.994674     -3.339119      0.901783
  H      -1.003719     -1.590263      1.094317
  H      -1.557757     -2.036195     -1.193440
  H      -2.839902     -3.169821     -0.794111
  H      -3.903925     -1.072368     -1.372759
  H      -2.858113     -0.156534     -0.277180
  H      -5.095683     -0.535858      0.768056
  H      -4.885509     -2.284698      0.617861
  H      -4.288279     -1.391879      2.906516
  H      -3.029395     -0.402090      2.163963
  H     -10.429863     -5.906312      6.976772
  H     -10.531291     -5.511994      5.240011
  H     -10.835536     -7.172652      5.776932
  H      -8.595624     -7.479966      6.259660
  H      -8.101933     -5.236058      7.208832
  H      -6.873240     -6.017538      6.198644
  H      -7.223649     -3.597169      5.806888
  H      -8.861857     -3.871771      5.259121
  H      -8.715269     -6.122410      3.406657
  H      -9.335589     -4.525215      3.086371
  H      -9.040659     -5.450757      0.929650
  H      -7.471406     -6.149669      1.289316
  H      -7.717107     -3.801308     -0.097070
  H      -6.321147     -4.144744      0.926203
  H      -8.816018     -2.658274      1.898772
  H      -7.310916     -1.878643      1.421724
  H      -6.054236     -2.852117      3.172272
  H      -7.540258     -2.280112      3.939880
  H      -3.571855     -0.844692      8.390485
  H      -2.965339      0.038112      6.969425
  H      -1.856530     -0.355418      8.317398
  H      -1.712188     -1.847380      6.339732
  H      -2.650303     -3.097159      8.813815
  H      -0.972759     -2.728068      8.416564
  H      -1.199258     -4.236885      6.370651
  H      -1.124085     -4.987869      7.950978
  H      -1.978055     -7.109517      7.358971
  H      -3.736314     -7.261682      7.292502
  H      -3.040311     -7.544803      9.571383
  H      -1.964086     -6.167552      9.545877
  H      -4.571112     -6.090804     10.572607
  H      -3.657811     -4.666519     10.080605
  H      -5.902837     -4.709339      8.970394
  H      -5.533374     -6.280518      8.272642
  H      -4.286802     -3.566925      7.664635
  H      -5.108356     -4.669945      6.566845
  N      -4.576310     -2.621893      5.187365
  H      -5.469949     -2.670288      5.683915
  H      -4.630642     -1.785539      4.598450
  H      -3.828040     -2.424120      5.912829
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377106436391
  N      -3.292617     -3.812421      2.364427
  C      -3.296379     -4.792295      1.271061
  C      -2.904563     -6.152599      1.813917
  N      -3.726237     -6.463723      3.011265
  C      -5.029138     -7.084306      2.654892
  C      -6.055903     -6.666180      3.693369
  N      -6.035745     -5.196807      3.800308
  Mo     -4.187183     -4.506473      4.019502
  N      -3.128219     -5.392770      5.463587
  C      -2.161120     -6.323892      4.854171
  C      -2.950677     -7.284360      3.982786
  H      -1.585823     -6.887276      5.598773
  H      -1.417134     -5.785157      4.238819
  H      -3.661918     -7.835890      4.611703
  H      -2.313971     -8.006326      3.444231
  H      -7.045715     -7.041871      3.408585
  H      -5.818161     -7.142835      4.662365
  H      -5.328985     -6.695835      1.672096
  H      -4.922812     -8.179943      2.583116
  H      -2.573872     -4.539992      0.489049
  H      -4.286987     -4.842929      0.780307
  H      -1.853854     -6.112067      2.132245
  H      -3.007771     -6.955443      1.063700
  C       1.095452     -0.912068      2.786528
  N      -0.242654     -0.330895      2.850332
  C      -1.115145     -0.976229      3.824805
  C      -1.642982     -2.358665      3.419796
  C      -2.570188     -2.503982      2.175567
  C      -1.668685     -2.443398      0.914932
  C      -2.354274     -2.241909     -0.446106
  C      -3.389260     -1.117729     -0.408645
  C      -4.353322     -1.328802      0.756050
  C      -3.584496     -1.344371      2.075680
  C     -10.214382     -6.289576      5.956065
  N      -8.810554     -6.632188      5.745118
  C      -7.880723     -5.588460      6.174736
  C      -7.858130     -4.340317      5.289246
  C      -7.348725     -4.474317      3.828978
  C      -8.434040     -5.164553      2.973844
  C      -8.095927     -5.281199      1.482118
  C      -7.402632     -4.013532      0.945479
  C      -7.720662     -2.818871      1.841403
  C      -7.141583     -3.037862      3.244902
  C      -2.651195     -0.721253      7.651222
  N      -2.402401     -2.020371      7.020035
  C      -1.943035     -3.038122      7.975002
  C      -1.784988     -4.412633      7.333950
  C      -3.069933     -5.244049      6.948536
  C      -2.961149     -6.631055      7.635613
  C      -2.987713     -6.562794      9.172431
  C      -4.086044     -5.623976      9.716105
  C      -5.092160     -5.317948      8.613776
  C      -4.421338     -4.621616      7.421917
  H       1.572694     -1.026863      3.782316
  H       1.739007     -0.276755      2.164140
  H       1.058461     -1.906354      2.317165
  H      -0.168365      0.661449      3.073391
  H      -0.590604     -1.107271      4.802492
  H      -1.963018     -0.301058      4.017184
  H      -0.804125     -3.060993      3.280897
  H      -2.188660     -2.738780      4.299397
  H      -1.004213     -3.323585      0.896707
  H      -1.015253     -1.574617      1.089290
  H      -1.577668     -2.020858     -1.195211
  H      -2.854450     -3.159578     -0.791887
  H      -3.929592     -1.067279     -1.366032
  H      -2.881801     -0.146083     -0.276998
  H      -5.113772     -0.532920      0.778915
  H      -4.896051     -2.281264      0.631948
  H      -4.293079     -1.381982      2.914883
  H      -3.038745     -0.390888      2.166930
  H     -10.429045     -5.909102      6.976797
  H     -10.530679     -5.517852      5.239178
  H     -10.836085     -7.177346      5.779353
  H      -8.596995     -7.487208      6.259938
  H      -8.100286     -5.245226      7.211005
  H      -6.872805     -6.027594      6.199690
  H      -7.222055     -3.604743      5.810948
  H      -8.860062     -3.880568      5.262151
  H      -8.707923     -6.132678      3.412464
  H      -9.332916     -4.537937      3.087973
  H      -9.032515     -5.461026      0.932190
  H      -7.465578     -6.163438      1.295152
  H      -7.699827     -3.818483     -0.095209
  H      -6.310055     -4.158817      0.937522
  H      -8.812221     -2.672791      1.891558
  H      -7.306768     -1.890782      1.419779
  H      -6.057842     -2.851037      3.182896
  H      -7.553428     -2.288392      3.938974
  H      -3.526488     -0.800152      8.312573
  H      -2.874344      0.026869      6.878131
  H      -1.797206     -0.359587      8.253348
  H      -1.669106     -1.905310      6.313382
  H      -2.665940     -3.074928      8.804969
  H      -0.976439     -2.741218      8.428946
  H      -1.178297     -4.292524      6.421299
  H      -1.167270     -5.012973      8.017837
  H      -2.033978     -7.143814      7.347599
  H      -3.793905     -7.255277      7.273655
  H      -3.135661     -7.586576      9.548286
  H      -2.001789     -6.255326      9.552297
  H      -4.588365     -6.073900     10.584350
  H      -3.640703     -4.680374     10.071072
  H      -5.906730     -4.678297      8.987105
  H      -5.569735     -6.254938      8.284267
  H      -4.291073     -3.560469      7.666533
  H      -5.118951     -4.662894      6.572654
  N      -4.571434     -2.617572      5.192128
  H      -5.464503     -2.657786      5.688826
  H      -4.619254     -1.783514      4.599706
  H      -3.816806     -2.427635      5.912751
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377315564104
  N      -3.296750     -3.801631      2.365623
  C      -3.295909     -4.783777      1.273794
  C      -2.893652     -6.139667      1.819502
  N      -3.712533     -6.454240      3.017735
  C      -5.011428     -7.083758      2.662833
  C      -6.042694     -6.668783      3.699384
  N      -6.030385     -5.198602      3.804685
  Mo     -4.186917     -4.498664      4.023334
  N      -3.129501     -5.377688      5.472406
  C      -2.150696     -6.295670      4.860763
  C      -2.930012     -7.266399      3.991323
  H      -1.564056     -6.849554      5.603769
  H      -1.416335     -5.747067      4.242750
  H      -3.636188     -7.823234      4.621224
  H      -2.285861     -7.983208      3.454664
  H      -7.029843     -7.049977      3.413102
  H      -5.804410     -7.143263      4.669300
  H      -5.313372     -6.698538      1.679280
  H      -4.898222     -8.178723      2.592981
  H      -2.577238     -4.528140      0.489480
  H      -4.287085     -4.842029      0.785047
  H      -1.843282     -6.089413      2.137660
  H      -2.990145     -6.945584      1.071643
  C       1.098783     -0.908431      2.777349
  N      -0.237467     -0.323560      2.844576
  C      -1.110502     -0.966572      3.819613
  C      -1.644584     -2.347363      3.417030
  C      -2.575823     -2.492197      2.175217
  C      -1.679176     -2.430549      0.911607
  C      -2.370498     -2.231393     -0.446645
  C      -3.408381     -1.109945     -0.406023
  C      -4.366545     -1.321791      0.763439
  C      -3.591977     -1.334245      2.079445
  C     -10.214891     -6.293738      5.956656
  N      -8.811310     -6.638020      5.747094
  C      -7.880266     -5.595627      6.176985
  C      -7.856208     -4.347446      5.292080
  C      -7.346097     -4.480828      3.832099
  C      -8.428500     -5.175471      2.976996
  C      -8.087105     -5.293484      1.485774
  C      -7.393085     -4.026209      0.949239
  C      -7.717753     -2.830210      1.840706
  C      -7.144409     -3.044086      3.247388
  C      -2.596327     -0.721468      7.593261
  N      -2.372439     -2.040902      6.995925
  C      -1.944323     -3.045680      7.978634
  C      -1.796530     -4.435615      7.368896
  C      -3.085615     -5.247312      6.958882
  C      -3.004482     -6.646013      7.625887
  C      -3.035678     -6.602530      9.164015
  C      -4.099396     -5.630302      9.716342
  C      -5.108654     -5.302349      8.623180
  C      -4.433275     -4.615197      7.428053
  H       1.575901     -1.029579      3.772446
  H       1.744026     -0.271933      2.157999
  H       1.058933     -1.900269      2.303034
  H      -0.160313      0.667972      3.069289
  H      -0.584903     -1.098805      4.796701
  H      -1.955355     -0.287840      4.013091
  H      -0.808246     -3.052592      3.277162
  H      -2.189342     -2.722767      4.298703
  H      -1.013667     -3.309801      0.890958
  H      -1.026445     -1.560779      1.083142
  H      -1.597022     -2.008279     -1.198365
  H      -2.869396     -3.150606     -0.790426
  H      -3.953268     -1.062327     -1.360942
  H      -2.902924     -0.136762     -0.278229
  H      -5.129546     -0.528496      0.788026
  H      -4.906581     -2.276587      0.643955
  H      -4.297198     -1.371768      2.921513
  H      -3.046794     -0.380126      2.168249
  H     -10.429457     -5.910877      6.976547
  H     -10.530280     -5.523382      5.237910
  H     -10.837093     -7.181483      5.781783
  H      -8.598904     -7.493334      6.261944
  H      -8.099929     -5.252358      7.213213
  H      -6.873134     -6.036278      6.202024
  H      -7.220401     -3.611776      5.814233
  H      -8.858363     -3.888199      5.264260
  H      -8.699451     -6.143747      3.417259
  H      -9.329686     -4.551762      3.088814
  H      -9.022693     -5.473537      0.934165
  H      -7.456575     -6.175896      1.300724
  H      -7.685518     -3.834101     -0.093347
  H      -6.300162     -4.169855      0.946819
  H      -8.809994     -2.687533      1.886030
  H      -7.305191     -1.901897      1.418489
  H      -6.061484     -2.850356      3.191674
  H      -7.565098     -2.296588      3.938343
  H      -3.481634     -0.762882      8.244658
  H      -2.791049      0.012884      6.799487
  H      -1.741102     -0.366324      8.197412
  H      -1.631043     -1.959434      6.292739
  H      -2.680299     -3.054407      8.797922
  H      -0.980623     -2.753778      8.441885
  H      -1.160059     -4.344875      6.473024
  H      -1.211654     -5.034563      8.082454
  H      -2.088486     -7.175070      7.332175
  H      -3.849079     -7.246655      7.251682
  H      -3.227767     -7.625671      9.521314
  H      -2.040827     -6.341495      9.554710
  H      -4.603153     -6.061548     10.593202
  H      -3.623426     -4.697816     10.061037
  H      -5.909304     -4.649706      9.003684
  H      -5.604505     -6.230207      8.294244
  H      -4.296325     -3.553845      7.667939
  H      -5.129889     -4.655764      6.577891
  N      -4.565864     -2.610799      5.195914
  H      -5.457870     -2.643611      5.693917
  H      -4.608256     -1.778493      4.600884
  H      -3.805154     -2.428521      5.911954
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377462202885
  N      -3.303854     -3.790588      2.366184
  C      -3.297577     -4.774867      1.275594
  C      -2.883698     -6.125910      1.824227
  N      -3.700301     -6.445002      3.022796
  C      -4.994808     -7.083868      2.668465
  C      -6.031786     -6.672262      3.702475
  N      -6.027676     -5.201149      3.806433
  Mo     -4.189743     -4.491531      4.026055
  N      -3.135101     -5.364284      5.480665
  C      -2.142783     -6.266379      4.866168
  C      -2.910446     -7.248169      3.998616
  H      -1.543519     -6.809694      5.607006
  H      -1.419467     -5.706449      4.245421
  H      -3.610961     -7.811087      4.629406
  H      -2.257837     -7.958924      3.464036
  H      -7.015930     -7.059166      3.413945
  H      -5.793719     -7.144767      4.673360
  H      -5.298307     -6.701732      1.684053
  H      -4.874272     -8.178043      2.600311
  H      -2.583490     -4.515136      0.488604
  H      -4.289418     -4.841519      0.789334
  H      -1.834124     -6.064448      2.143200
  H      -2.971572     -6.934976      1.078645
  C       1.103530     -0.909790      2.776786
  N      -0.230399     -0.320350      2.848738
  C      -1.105184     -0.963607      3.821289
  C      -1.646899     -2.340877      3.416912
  C      -2.581694     -2.481300      2.176665
  C      -1.689349     -2.418396      0.910584
  C      -2.385901     -2.219422     -0.444776
  C      -3.425752     -1.099857     -0.400276
  C      -4.378143     -1.312136      0.773928
  C      -3.597693     -1.323242      2.086133
  C     -10.214854     -6.300189      5.956945
  N      -8.810904     -6.644354      5.749699
  C      -7.880328     -5.601202      6.178265
  C      -7.856518     -4.354252      5.292215
  C      -7.346152     -4.488152      3.832397
  C      -8.425697     -5.187968      2.978025
  C      -8.080984     -5.308516      1.487377
  C      -7.385850     -4.042172      0.950017
  C      -7.717470     -2.844035      1.835749
  C      -7.150479     -3.051460      3.245994
  C      -2.542052     -0.722554      7.536884
  N      -2.346876     -2.060139      6.970891
  C      -1.940575     -3.051286      7.976381
  C      -1.807054     -4.454920      7.395064
  C      -3.101140     -5.248642      6.967961
  C      -3.045729     -6.657104      7.617059
  C      -3.079064     -6.636110      9.156207
  C      -4.105380     -5.630477      9.718078
  C      -5.120537     -5.283480      8.636292
  C      -4.443835     -4.606387      7.435804
  H       1.579156     -1.042550      3.771124
  H       1.751796     -0.269762      2.164349
  H       1.060504     -1.896786      2.292703
  H      -0.149875      0.669324      3.079328
  H      -0.579325     -1.100639      4.797738
  H      -1.946379     -0.280948      4.017372
  H      -0.813913     -3.049754      3.274915
  H      -2.191566     -2.712563      4.299578
  H      -1.024114     -3.297665      0.886664
  H      -1.036120     -1.548760      1.080483
  H      -1.615154     -1.994208     -1.198657
  H      -2.884301     -3.139378     -0.787621
  H      -3.975258     -1.054241     -1.352618
  H      -2.921503     -0.125614     -0.276023
  H      -5.142862     -0.520676      0.800721
  H      -4.916434     -2.268754      0.658680
  H      -4.299465     -1.359984      2.931160
  H      -3.051458     -0.369463      2.173082
  H     -10.429893     -5.912695      6.975023
  H     -10.530602     -5.533560      5.234374
  H     -10.836082     -7.189377      5.786201
  H      -8.598379     -7.498664      6.266243
  H      -8.100875     -5.256681      7.213891
  H      -6.873304     -6.041858      6.204167
  H      -7.221857     -3.616971      5.813823
  H      -8.859500     -3.896823      5.263273
  H      -8.693494     -6.156052      3.420820
  H      -9.329240     -4.567174      3.086988
  H      -9.015667     -5.488712      0.934210
  H      -7.450702     -6.191514      1.304830
  H      -7.673136     -3.853932     -0.094710
  H      -6.292555     -4.184117      0.953608
  H      -8.810386     -2.704786      1.875722
  H      -7.306143     -1.915872      1.412223
  H      -6.068609     -2.850048      3.197006
  H      -7.580981     -2.305869      3.933055
  H      -3.431060     -0.728250      8.184568
  H      -2.716069     -0.002686      6.725131
  H      -1.681318     -0.373295      8.136546
  H      -1.604247     -2.010854      6.265365
  H      -2.682300     -3.033984      8.790486
  H      -0.976479     -2.763423      8.441333
  H      -1.149185     -4.390630      6.512168
  H      -1.248794     -5.051733      8.131575
  H      -2.142083     -7.202832      7.316221
  H      -3.902391     -7.234614      7.233979
  H      -3.315552     -7.655789      9.496401
  H      -2.076304     -6.422406      9.554890
  H      -4.606818     -6.041051     10.606145
  H      -3.598447     -4.709049     10.048295
  H      -5.907025     -4.618623      9.024720
  H      -5.633945     -6.203040      8.310152
  H      -4.299612     -3.544701      7.669972
  H      -5.141562     -4.646939      6.586567
  N      -4.562744     -2.604872      5.198860
  H      -5.454578     -2.628829      5.696511
  H      -4.597686     -1.774933      4.600338
  H      -3.796727     -2.431041      5.911055
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377545300308
  N      -3.316781     -3.786447      2.354671
  C      -3.310354     -4.776273      1.270479
  C      -2.893138     -6.126489      1.822188
  N      -3.709212     -6.441817      3.022679
  C      -5.005365     -7.079891      2.671532
  C      -6.038076     -6.665443      3.705555
  N      -6.034466     -5.196052      3.801820
  Mo     -4.196745     -4.483042      4.019711
  N      -3.138991     -5.355121      5.476255
  C      -2.154546     -6.271011      4.871660
  C      -2.925460     -7.247410      3.999990
  H      -1.569219     -6.822088      5.619958
  H      -1.419679     -5.720459      4.256606
  H      -3.631543     -7.805926      4.627996
  H      -2.276832     -7.962808      3.467066
  H      -7.023741     -7.053734      3.420774
  H      -5.796799     -7.132041      4.679126
  H      -5.309663     -6.703716      1.685446
  H      -4.887247     -8.174896      2.609373
  H      -2.599459     -4.518396      0.479549
  H      -4.303643     -4.847374      0.788145
  H      -1.842920     -6.065307      2.139324
  H      -2.982402     -6.936520      1.077810
  C       1.106176     -0.948125      2.773543
  N      -0.220384     -0.342465      2.846690
  C      -1.102166     -0.980917      3.816142
  C      -1.649350     -2.353303      3.404566
  C      -2.582042     -2.484246      2.166084
  C      -1.684656     -2.424410      0.901978
  C      -2.373956     -2.214704     -0.456250
  C      -3.402349     -1.084318     -0.412113
  C      -4.361216     -1.290368      0.757903
  C      -3.584962     -1.313323      2.073394
  C     -10.205434     -6.329383      5.954870
  N      -8.797635     -6.658673      5.747358
  C      -7.878960     -5.603446      6.174923
  C      -7.867172     -4.356628      5.286531
  C      -7.354762     -4.488565      3.827361
  C      -8.428709     -5.194706      2.970432
  C      -8.083784     -5.311333      1.480590
  C      -7.400002     -4.038475      0.943913
  C      -7.736286     -2.843645      1.833602
  C      -7.164440     -3.050124      3.241869
  C      -2.564946     -0.716967      7.597355
  N      -2.357791     -2.041976      7.004437
  C      -1.947431     -3.048000      7.993897
  C      -1.807414     -4.443222      7.394418
  C      -3.098119     -5.235727      6.965255
  C      -3.026207     -6.643004      7.613330
  C      -3.050299     -6.616847      9.151965
  C      -4.083382     -5.622875      9.720051
  C      -5.106123     -5.279228      8.643624
  C      -4.439878     -4.597344      7.439270
  H       1.577589     -1.094186      3.768245
  H       1.764189     -0.311982      2.167233
  H       1.051307     -1.930982      2.282161
  H      -0.127180      0.644072      3.086836
  H      -0.579067     -1.125385      4.792217
  H      -1.939242     -0.294346      4.014005
  H      -0.819499     -3.065433      3.260718
  H      -2.196543     -2.727096      4.285010
  H      -1.024761     -3.307903      0.878450
  H      -1.025323     -1.559494      1.077015
  H      -1.598868     -1.995701     -1.207540
  H      -2.880931     -3.128382     -0.802924
  H      -3.948764     -1.031105     -1.366000
  H      -2.888496     -0.115524     -0.284034
  H      -5.116589     -0.489760      0.785950
  H      -4.909180     -2.239531      0.635243
  H      -4.290075     -1.344374      2.915848
  H      -3.029717     -0.365136      2.162124
  H     -10.423805     -5.942233      6.972294
  H     -10.529742     -5.567247      5.231211
  H     -10.817812     -7.225171      5.786024
  H      -8.576995     -7.509561      6.265956
  H      -8.103864     -5.260192      7.210031
  H      -6.866488     -6.032158      6.202226
  H      -7.238030     -3.613814      5.805826
  H      -8.873740     -3.907176      5.256361
  H      -8.691334     -6.165359      3.409812
  H      -9.335592     -4.578957      3.079488
  H      -9.016968     -5.499613      0.927595
  H      -7.445302     -6.188888      1.297915
  H      -7.692484     -3.850186     -0.099394
  H      -6.306154     -4.172365      0.943690
  H      -8.829726     -2.709538      1.876896
  H      -7.330407     -1.912374      1.411109
  H      -6.083465     -2.843997      3.190256
  H      -7.596070     -2.307662      3.931389
  H      -3.454545     -0.741067      8.243865
  H      -2.741873      0.018297      6.800294
  H      -1.707615     -0.374096      8.206128
  H      -1.614692     -1.972616      6.303156
  H      -2.691306     -3.042345      8.805730
  H      -0.984187     -2.765670      8.464448
  H      -1.153998     -4.371104      6.511764
  H      -1.245785     -5.045058      8.124056
  H      -2.115444     -7.175332      7.305985
  H      -3.878125     -7.229190      7.232126
  H      -3.268250     -7.638279      9.500345
  H      -2.047304     -6.383983      9.539337
  H      -4.577163     -6.040689     10.609155
  H      -3.582194     -4.698361     10.050830
  H      -5.894047     -4.619139      9.037823
  H      -5.615307     -6.201131      8.320921
  H      -4.296544     -3.535999      7.675501
  H      -5.141559     -4.637788      6.592937
  N      -4.567779     -2.594751      5.189452
  H      -5.459951     -2.621056      5.690668
  H      -4.603990     -1.762054      4.594128
  H      -3.801205     -2.424262      5.900706
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377660045575
  N      -3.333050     -3.777808      2.349179
  C      -3.321478     -4.771584      1.268252
  C      -2.890548     -6.116411      1.822852
  N      -3.700923     -6.434758      3.026565
  C      -4.993574     -7.083464      2.679311
  C      -6.031714     -6.668777      3.708762
  N      -6.035123     -5.198266      3.800169
  Mo     -4.202510     -4.475790      4.019680
  N      -3.141413     -5.341063      5.478024
  C      -2.144228     -6.241215      4.869898
  C      -2.906386     -7.230208      4.004171
  H      -1.544018     -6.779499      5.614848
  H      -1.422434     -5.679453      4.249274
  H      -3.604493     -7.793954      4.636581
  H      -2.251718     -7.940160      3.471339
  H      -7.014570     -7.062421      3.422380
  H      -5.791861     -7.131010      4.684442
  H      -5.299034     -6.716464      1.690119
  H      -4.868719     -8.178085      2.624680
  H      -2.617536     -4.510166      0.472451
  H      -4.316554     -4.853400      0.791357
  H      -1.840038     -6.045066      2.137085
  H      -2.974411     -6.929625      1.081267
  C       1.114274     -0.971312      2.768870
  N      -0.208326     -0.358642      2.856118
  C      -1.088964     -1.002353      3.823024
  C      -1.646396     -2.368204      3.402875
  C      -2.584727     -2.482835      2.166841
  C      -1.692461     -2.423788      0.899291
  C      -2.387661     -2.207946     -0.454636
  C      -3.410544     -1.072797     -0.403576
  C      -4.363052     -1.274681      0.772457
  C      -3.578449     -1.303470      2.082660
  C     -10.200234     -6.341829      5.948885
  N      -8.790579     -6.666760      5.746803
  C      -7.877515     -5.607571      6.175617
  C      -7.869553     -4.362416      5.285549
  C      -7.357500     -4.494430      3.826222
  C      -8.429801     -5.203247      2.969918
  C      -8.083061     -5.320982      1.480617
  C      -7.403119     -4.046532      0.942176
  C      -7.741223     -2.851475      1.830759
  C      -7.170405     -3.055678      3.239794
  C      -2.554010     -0.710891      7.584632
  N      -2.355119     -2.039405      6.997360
  C      -1.943101     -3.040821      7.990128
  C      -1.810633     -4.440734      7.399928
  C      -3.103592     -5.228691      6.967707
  C      -3.045488     -6.642092      7.607072
  C      -3.074355     -6.630983      9.146085
  C      -4.088312     -5.620665      9.719373
  C      -5.111742     -5.264964      8.647488
  C      -4.443823     -4.587378      7.441626
  H       1.586110     -1.139265      3.759848
  H       1.775326     -0.327820      2.173889
  H       1.052739     -1.944216      2.258932
  H      -0.107929      0.624377      3.108180
  H      -0.561719     -1.158240      4.795442
  H      -1.921673     -0.313090      4.030767
  H      -0.821505     -3.084295      3.250036
  H      -2.191992     -2.745745      4.283633
  H      -1.036737     -3.310174      0.869862
  H      -1.028304     -1.562654      1.073699
  H      -1.615549     -1.991431     -1.209628
  H      -2.900753     -3.118869     -0.799991
  H      -3.962899     -1.017284     -1.353882
  H      -2.891531     -0.106365     -0.279134
  H      -5.113941     -0.470173      0.806055
  H      -4.916379     -2.221277      0.652560
  H      -4.278387     -1.329787      2.929450
  H      -3.015357     -0.359718      2.168580
  H     -10.422564     -5.950695      6.963940
  H     -10.525518     -5.584292      5.220841
  H     -10.808859     -7.240611      5.782805
  H      -8.568825     -7.516008      6.267630
  H      -8.106869     -5.263734      7.209572
  H      -6.863159     -6.031663      6.206250
  H      -7.242349     -3.616916      5.803303
  H      -8.877624     -3.916354      5.254820
  H      -8.691175     -6.173908      3.410265
  H      -9.337798     -4.588776      3.077467
  H      -9.015001     -5.513734      0.927066
  H      -7.441259     -6.196463      1.300223
  H      -7.697407     -3.859808     -0.100864
  H      -6.308880     -4.177489      0.940626
  H      -8.834787     -2.718277      1.873113
  H      -7.335987     -1.920232      1.407510
  H      -6.090019     -2.845782      3.189869
  H      -7.605293     -2.314295      3.928454
  H      -3.438768     -0.729336      8.237813
  H      -2.734781      0.021024      6.785490
  H      -1.691349     -0.367645      8.185500
  H      -1.615838     -1.976055      6.290502
  H      -2.681866     -3.027588      8.806632
  H      -0.976153     -2.759247      8.453480
  H      -1.151585     -4.376657      6.519417
  H      -1.254970     -5.040311      8.135962
  H      -2.142393     -7.184099      7.296289
  H      -3.903441     -7.214854      7.219236
  H      -3.317669     -7.650500      9.482664
  H      -2.068691     -6.425558      9.542004
  H      -4.583088     -6.030154     10.611700
  H      -3.571333     -4.703377     10.045798
  H      -5.892887     -4.599137      9.045185
  H      -5.629590     -6.182386      8.325120
  H      -4.298181     -3.525733      7.675073
  H      -5.145870     -4.628489      6.595939
  N      -4.568715     -2.585499      5.188575
  H      -5.460333     -2.609178      5.690489
  H      -4.603037     -1.752439      4.593968
  H      -3.801746     -2.418523      5.900922
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377708749799
  N      -3.334734     -3.778811      2.349155
  C      -3.323094     -4.772594      1.268851
  C      -2.891956     -6.117809      1.822376
  N      -3.700913     -6.436455      3.026968
  C      -4.993323     -7.086273      2.680537
  C      -6.031116     -6.671230      3.708912
  N      -6.034937     -5.200932      3.798998
  Mo     -4.203082     -4.476856      4.019951
  N      -3.139283     -5.341003      5.475585
  C      -2.142638     -6.242274      4.868232
  C      -2.905332     -7.231904      4.003396
  H      -1.542492     -6.779275      5.613581
  H      -1.420903     -5.680842      4.247124
  H      -3.602722     -7.795501      4.636843
  H      -2.251797     -7.941993      3.469391
  H      -7.013781     -7.065104      3.422478
  H      -5.791343     -7.132617      4.684992
  H      -5.298388     -6.722702      1.690013
  H      -4.868343     -8.181090      2.628938
  H      -2.618964     -4.511374      0.473011
  H      -4.318121     -4.855199      0.791930
  H      -1.840745     -6.048488      2.134643
  H      -2.978477     -6.929796      1.079776
  C       1.108798     -0.963908      2.769406
  N      -0.215962     -0.356008      2.861592
  C      -1.092015     -1.006874      3.827989
  C      -1.645797     -2.373044      3.404317
  C      -2.584288     -2.485693      2.168498
  C      -1.691150     -2.426552      0.901207
  C      -2.384985     -2.209085     -0.452981
  C      -3.404363     -1.070833     -0.401986
  C      -4.358711     -1.271814      0.772667
  C      -3.575853     -1.304076      2.084052
  C     -10.199328     -6.344172      5.951172
  N      -8.790066     -6.670296      5.747771
  C      -7.876481     -5.611707      6.176415
  C      -7.868308     -4.366176      5.286711
  C      -7.356889     -4.496973      3.826864
  C      -8.429788     -5.202617      2.968849
  C      -8.083057     -5.317928      1.479451
  C      -7.403853     -4.042327      0.942838
  C      -7.739062     -2.848875      1.834740
  C      -7.167733     -3.057252      3.243050
  C      -2.560595     -0.716152      7.579406
  N      -2.355693     -2.043084      6.990848
  C      -1.939214     -3.042753      7.983858
  C      -1.808748     -4.443838      7.396624
  C      -3.103734     -5.228635      6.965118
  C      -3.051493     -6.642015      7.606386
  C      -3.078721     -6.627976      9.145002
  C      -4.085960     -5.610410      9.717827
  C      -5.110482     -5.253467      8.647325
  C      -4.443362     -4.583906      7.436584
  H       1.582975     -1.134101      3.758833
  H       1.766554     -0.315760      2.175839
  H       1.049641     -1.934986      2.255817
  H      -0.117908      0.626132      3.118314
  H      -0.561055     -1.164819      4.798278
  H      -1.927243     -0.321973      4.040609
  H      -0.819309     -3.086701      3.248847
  H      -2.190097     -2.755476      4.283683
  H      -1.035218     -3.312886      0.871786
  H      -1.027285     -1.565537      1.076554
  H      -1.612114     -1.995131     -1.207929
  H      -2.900656     -3.118695     -0.798036
  H      -3.955572     -1.012897     -1.352825
  H      -2.882637     -0.106083     -0.275952
  H      -5.107238     -0.465096      0.807190
  H      -4.914495     -2.216439      0.649714
  H      -4.277433     -1.330252      2.929500
  H      -3.011231     -0.361398      2.171186
  H     -10.420645     -5.953852      6.966733
  H     -10.524288     -5.585459      5.224225
  H     -10.809111     -7.242063      5.784457
  H      -8.568871     -7.519748      6.268543
  H      -8.105232     -5.268018      7.210540
  H      -6.862070     -6.035744      6.206671
  H      -7.239355     -3.621938      5.804431
  H      -8.875776     -3.918809      5.256907
  H      -8.693045     -6.173900      3.406749
  H      -9.336795     -4.586733      3.077429
  H      -9.014510     -5.511479      0.925400
  H      -7.439845     -6.192244      1.298277
  H      -7.700133     -3.852956     -0.099151
  H      -6.309838     -4.174150      0.938999
  H      -8.832251     -2.712972      1.877980
  H      -7.331754     -1.917674      1.413170
  H      -6.086953     -2.849445      3.192895
  H      -7.600236     -2.316322      3.933671
  H      -3.440963     -0.741910      8.238208
  H      -2.751594      0.015403      6.782208
  H      -1.696888     -0.367479      8.175606
  H      -1.616572     -1.975413      6.283647
  H      -2.675001     -3.027875      8.803113
  H      -0.970321     -2.760764      8.442957
  H      -1.149225     -4.382560      6.515914
  H      -1.254570     -5.042755      8.134303
  H      -2.151155     -7.187764      7.295112
  H      -3.912317     -7.210847      7.219069
  H      -3.327177     -7.645219      9.484594
  H      -2.071530     -6.427226      9.539777
  H      -4.580954     -6.014753     10.612298
  H      -3.562942     -4.695148     10.040025
  H      -5.887254     -4.582282      9.044682
  H      -5.634025     -6.170005      8.331214
  H      -4.296516     -3.521027      7.663383
  H      -5.146918     -4.629418      6.592310
  N      -4.569767     -2.584762      5.187471
  H      -5.459353     -2.613044      5.692670
  H      -4.608871     -1.748775      4.597323
  H      -3.803624     -2.415230      5.900795
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377777985718
  N      -3.339998     -3.777805      2.346288
  C      -3.328167     -4.772715      1.267588
  C      -2.892484     -6.116252      1.821339
  N      -3.699608     -6.436704      3.026660
  C      -4.990324     -7.090232      2.680973
  C      -6.030037     -6.674844      3.706796
  N      -6.035533     -5.204849      3.794150
  Mo     -4.205863     -4.476370      4.017305
  N      -3.139486     -5.336116      5.472132
  C      -2.141604     -6.237700      4.866572
  C      -2.902059     -7.229684      4.002582
  H      -1.542325     -6.773065      5.613436
  H      -1.419104     -5.676768      4.245931
  H      -3.597402     -7.794389      4.637362
  H      -2.248137     -7.939030      3.468075
  H      -7.011574     -7.070084      3.418491
  H      -5.792268     -7.135133      4.683844
  H      -5.294745     -6.732399      1.688212
  H      -4.863011     -8.185025      2.633888
  H      -2.627172     -4.510635      0.469184
  H      -4.323968     -4.859015      0.793033
  H      -1.841093     -6.044774      2.132397
  H      -2.978361     -6.928233      1.078661
  C       1.104220     -0.960120      2.770582
  N      -0.223092     -0.358100      2.870062
  C      -1.092699     -1.019937      3.836034
  C      -1.643347     -2.384846      3.404545
  C      -2.583316     -2.489632      2.168951
  C      -1.690956     -2.431757      0.900610
  C      -2.384965     -2.209356     -0.452326
  C      -3.397044     -1.064696     -0.398622
  C      -4.351839     -1.263929      0.776026
  C      -3.568849     -1.302386      2.087259
  C     -10.200780     -6.342410      5.954086
  N      -8.792870     -6.672582      5.746609
  C      -7.876049     -5.616705      6.174958
  C      -7.867187     -4.370941      5.285652
  C      -7.357041     -4.501119      3.825266
  C      -8.431122     -5.204375      2.966861
  C      -8.084195     -5.319510      1.477514
  C      -7.405044     -4.043969      0.940733
  C      -7.736869     -2.850661      1.833854
  C      -7.166976     -3.060947      3.242526
  C      -2.578531     -0.721882      7.584633
  N      -2.364862     -2.044326      6.989159
  C      -1.936687     -3.043132      7.978064
  C      -1.808165     -4.445180      7.393084
  C      -3.105521     -5.225731      6.962180
  C      -3.061219     -6.641217      7.600956
  C      -3.081315     -6.628827      9.139390
  C      -4.068422     -5.594811      9.717881
  C      -5.102028     -5.233649      8.657446
  C      -4.443155     -4.578031      7.434331
  H       1.580653     -1.135758      3.757889
  H       1.758261     -0.305042      2.180657
  H       1.047801     -1.927588      2.250139
  H      -0.127097      0.622035      3.135896
  H      -0.554882     -1.183561      4.801899
  H      -1.929675     -0.340079      4.058073
  H      -0.815183     -3.095465      3.244176
  H      -2.187290     -2.776374      4.280645
  H      -1.037377     -3.319746      0.869124
  H      -1.025435     -1.572449      1.076754
  H      -1.611775     -1.999964     -1.208184
  H      -2.906975     -3.115737     -0.796602
  H      -3.948732     -1.001896     -1.348856
  H      -2.869163     -0.103620     -0.271005
  H      -5.097613     -0.454839      0.813017
  H      -4.910285     -2.206470      0.649719
  H      -4.271082     -1.327323      2.932201
  H      -2.998612     -0.363343      2.175456
  H     -10.418061     -5.952854      6.970765
  H     -10.525209     -5.581548      5.229221
  H     -10.813917     -7.238001      5.787563
  H      -8.573697     -7.523131      6.266498
  H      -8.102806     -5.273320      7.209579
  H      -6.862255     -6.042408      6.203801
  H      -7.236577     -3.627684      5.802953
  H      -8.874082     -3.922470      5.256624
  H      -8.695788     -6.175932      3.403320
  H      -9.337100     -4.586954      3.075983
  H      -9.015239     -5.514385      0.923326
  H      -7.439854     -6.193096      1.297150
  H      -7.703242     -3.853001     -0.100381
  H      -6.311389     -4.177710      0.934790
  H      -8.829603     -2.711255      1.876672
  H      -7.326378     -1.920554      1.412861
  H      -6.086121     -2.853323      3.194417
  H      -7.600041     -2.320765      3.933643
  H      -3.448422     -0.761978      8.256514
  H      -2.790433      0.010765      6.793683
  H      -1.711170     -0.364688      8.170374
  H      -1.628609     -1.965995      6.280001
  H      -2.665320     -3.028812      8.803853
  H      -0.964171     -2.759344      8.428209
  H      -1.147934     -4.386687      6.512375
  H      -1.255970     -5.043317      8.132931
  H      -2.166663     -7.192777      7.284075
  H      -3.928294     -7.201253      7.214844
  H      -3.346326     -7.641498      9.479809
  H      -2.069157     -6.444990      9.529840
  H      -4.556733     -5.987170     10.621249
  H      -3.529968     -4.684284     10.027373
  H      -5.867681     -4.552761      9.059667
  H      -5.637662     -6.147954      8.354870
  H      -4.295668     -3.512676      7.648101
  H      -5.151501     -4.634470      6.594636
  N      -4.569219     -2.582443      5.181750
  H      -5.456538     -2.613605      5.690827
  H      -4.610703     -1.741427      4.598968
  H      -3.803734     -2.413465      5.896364
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377818947763
  N      -3.339146     -3.779050      2.344847
  C      -3.328932     -4.774373      1.266474
  C      -2.893394     -6.117661      1.819989
  N      -3.701380     -6.438287      3.024705
  C      -4.991929     -7.091291      2.677926
  C      -6.031413     -6.676064      3.703517
  N      -6.035605     -5.206440      3.791441
  Mo     -4.206088     -4.476907      4.015496
  N      -3.140399     -5.336572      5.469251
  C      -2.143977     -6.241295      4.866088
  C      -2.905032     -7.231824      4.000847
  H      -1.548869     -6.778720      5.615135
  H      -1.417904     -5.682733      4.247620
  H      -3.601122     -7.796462      4.634881
  H      -2.251569     -7.941574      3.466379
  H      -7.013315     -7.070061      3.414277
  H      -5.794700     -7.137569      4.680276
  H      -5.295599     -6.733559      1.684917
  H      -4.864682     -8.186112      2.630753
  H      -2.628995     -4.512633      0.467086
  H      -4.325208     -4.860457      0.792876
  H      -1.842187     -6.046622      2.131757
  H      -2.979441     -6.929478      1.077108
  C       1.096058     -0.946339      2.770645
  N      -0.234691     -0.352434      2.875375
  C      -1.097228     -1.023432      3.841620
  C      -1.641794     -2.388517      3.404437
  C      -2.581208     -2.491803      2.167767
  C      -1.687197     -2.434545      0.900352
  C      -2.379228     -2.210194     -0.453283
  C      -3.386640     -1.061531     -0.400044
  C      -4.344353     -1.259952      0.772336
  C      -3.564426     -1.302507      2.085317
  C     -10.193410     -6.346886      5.962134
  N      -8.785683     -6.675209      5.749894
  C      -7.868830     -5.618321      6.176218
  C      -7.863705     -4.372563      5.286693
  C      -7.356633     -4.502240      3.825425
  C      -8.431980     -5.205628      2.968643
  C      -8.086550     -5.321557      1.478986
  C      -7.407456     -4.046576      0.940871
  C      -7.738135     -2.852702      1.833534
  C      -7.168252     -3.062108      3.242361
  C      -2.578179     -0.725834      7.591931
  N      -2.361728     -2.045214      6.990325
  C      -1.934344     -3.047398      7.976743
  C      -1.808966     -4.449630      7.390841
  C      -3.108674     -5.225655      6.959428
  C      -3.072827     -6.641617      7.597647
  C      -3.091927     -6.630326      9.136105
  C      -4.065056     -5.584453      9.716403
  C      -5.101140     -5.216464      8.660657
  C      -4.443579     -4.572419      7.430199
  H       1.577455     -1.118976      3.756055
  H       1.743708     -0.287441      2.177885
  H       1.043141     -1.914213      2.250597
  H      -0.143308      0.626704      3.146211
  H      -0.554440     -1.189152      4.804213
  H      -1.936955     -0.349201      4.069952
  H      -0.810861     -3.095476      3.242439
  H      -2.185618     -2.786516      4.277372
  H      -1.034370     -3.323022      0.869488
  H      -1.021449     -1.575540      1.077632
  H      -1.604623     -2.004449     -1.208715
  H      -2.904924     -3.114492     -0.797335
  H      -3.936254     -0.994870     -1.351223
  H      -2.854882     -0.102993     -0.269552
  H      -5.088635     -0.449487      0.809184
  H      -4.904400     -2.201091      0.642665
  H      -4.268892     -1.327730      2.928064
  H      -2.991826     -0.365218      2.176221
  H     -10.408234     -5.960073      6.980384
  H     -10.520596     -5.584533      5.240089
  H     -10.806175     -7.242621      5.794943
  H      -8.564182     -7.525766      6.268862
  H      -8.093191     -5.275274      7.211490
  H      -6.854456     -6.042943      6.202734
  H      -7.232661     -3.628426      5.802308
  H      -8.871127     -3.925183      5.259864
  H      -8.696243     -6.177101      3.405489
  H      -9.337687     -4.587992      3.078719
  H      -9.018183     -5.516786      0.925924
  H      -7.442368     -6.195288      1.298569
  H      -7.706519     -3.855814     -0.100041
  H      -6.313915     -4.181184      0.934010
  H      -8.830790     -2.712625      1.876508
  H      -7.327152     -1.923111      1.411890
  H      -6.087696     -2.852824      3.194829
  H      -7.602684     -2.322528      3.933272
  H      -3.443141     -0.773643      8.269770
  H      -2.799436      0.009055      6.805609
  H      -1.709039     -0.366218      8.173598
  H      -1.623943     -1.961720      6.283336
  H      -2.662139     -3.032633      8.803105
  H      -0.960906     -2.766106      8.426336
  H      -1.148506     -4.391947      6.510676
  H      -1.258868     -5.049877      8.130546
  H      -2.181692     -7.198320      7.279701
  H      -3.943859     -7.195050      7.210876
  H      -3.371091     -7.639472      9.475821
  H      -2.077234     -6.460227      9.526082
  H      -4.551660     -5.968879     10.624145
  H      -3.515789     -4.678611     10.020484
  H      -5.857122     -4.526068      9.064943
  H      -5.648277     -6.126617      8.366335
  H      -4.292946     -3.505882      7.635118
  H      -5.153565     -4.634326      6.592182
  N      -4.569732     -2.580971      5.176203
  H      -5.456282     -2.613913      5.686834
  H      -4.612792     -1.737556      4.596811
  H      -3.804288     -2.411008      5.890575
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377863622720
  N      -3.337629     -3.780056      2.344478
  C      -3.330595     -4.774838      1.265282
  C      -2.893666     -6.117461      1.818528
  N      -3.702294     -6.438980      3.022606
  C      -4.992331     -7.092028      2.674861
  C      -6.032672     -6.677558      3.700694
  N      -6.035737     -5.208203      3.789529
  Mo     -4.206020     -4.477703      4.014557
  N      -3.141333     -5.337227      5.467989
  C      -2.145230     -6.242696      4.866062
  C      -2.906006     -7.232025      3.999136
  H      -1.553876     -6.782851      5.616734
  H      -1.416097     -5.685351      4.250288
  H      -3.601781     -7.797972      4.632311
  H      -2.251395     -7.941069      3.465058
  H      -7.014608     -7.070892      3.410407
  H      -5.797227     -7.140709      4.677066
  H      -5.295958     -6.732429      1.682487
  H      -4.864163     -8.186618      2.625611
  H      -2.633479     -4.512580      0.463653
  H      -4.328184     -4.860308      0.794478
  H      -1.842979     -6.044240      2.131573
  H      -2.977597     -6.929939      1.076058
  C       1.089476     -0.934125      2.771631
  N      -0.244714     -0.348708      2.881135
  C      -1.100151     -1.028145      3.848351
  C      -1.638895     -2.393008      3.404796
  C      -2.578655     -2.493613      2.167246
  C      -1.684335     -2.437340      0.900120
  C      -2.376038     -2.210260     -0.453365
  C      -3.379414     -1.058139     -0.398926
  C      -4.338416     -1.256454      0.772482
  C      -3.559544     -1.302361      2.085869
  C     -10.193314     -6.342806      5.967455
  N      -8.786565     -6.672751      5.750796
  C      -7.866820     -5.617406      6.175979
  C      -7.861824     -4.371751      5.286175
  C      -7.356202     -4.502655      3.824646
  C      -8.433325     -5.206607      2.969974
  C      -8.088858     -5.325412      1.480114
  C      -7.407266     -4.052825      0.939496
  C      -7.737003     -2.856859      1.829442
  C      -7.169110     -3.063435      3.239492
  C      -2.584506     -0.728477      7.591781
  N      -2.361469     -2.046170      6.988424
  C      -1.936298     -3.048938      7.975672
  C      -1.809672     -4.451925      7.390556
  C      -3.109777     -5.226124      6.958447
  C      -3.079184     -6.642829      7.593657
  C      -3.095098     -6.635914      9.132503
  C      -4.052785     -5.579416      9.717609
  C      -5.094328     -5.204106      8.669742
  C      -4.442082     -4.570138      7.430574
  H       1.577151     -1.099941      3.755106
  H       1.729506     -0.273331      2.172718
  H       1.039719     -1.904273      2.255564
  H      -0.158184      0.629940      3.155325
  H      -0.552318     -1.195838      4.807468
  H      -1.941949     -0.358745      4.082841
  H      -0.804711     -3.095312      3.239475
  H      -2.182216     -2.799930      4.274224
  H      -1.033547     -3.327165      0.868676
  H      -1.017303     -1.579373      1.078006
  H      -1.600737     -2.007414     -1.208871
  H      -2.905588     -3.112261     -0.797476
  H      -3.928126     -0.987444     -1.350310
  H      -2.844068     -0.101985     -0.265763
  H      -5.082302     -0.445685      0.809555
  H      -4.899014     -2.197178      0.641099
  H      -4.264571     -1.328081      2.927866
  H      -2.984159     -0.367048      2.178894
  H     -10.404921     -5.958653      6.987364
  H     -10.521038     -5.577911      5.248380
  H     -10.807727     -7.237175      5.799074
  H      -8.565149     -7.524075      6.268516
  H      -8.088737     -5.274361      7.211773
  H      -6.853239     -6.044128      6.200829
  H      -7.230890     -3.626871      5.800913
  H      -8.869322     -3.924488      5.260056
  H      -8.697202     -6.177325      3.408573
  H      -9.338575     -4.588405      3.079846
  H      -9.021475     -5.519143      0.928153
  H      -7.446976     -6.200958      1.300545
  H      -7.705716     -3.863407     -0.101847
  H      -6.313965     -4.189475      0.933109
  H      -8.829615     -2.716080      1.871156
  H      -7.324937     -1.928453      1.406332
  H      -6.088977     -2.851877      3.194224
  H      -7.607016     -2.323972      3.928346
  H      -3.446589     -0.783259      8.272836
  H      -2.814184      0.005352      6.806901
  H      -1.716068     -0.362605      8.170604
  H      -1.620270     -1.958474      6.285911
  H      -2.666000     -3.033975      8.800075
  H      -0.964208     -2.767099      8.427625
  H      -1.148645     -4.393961      6.511410
  H      -1.260784     -5.052834      8.130781
  H      -2.191925     -7.204390      7.272611
  H      -3.954687     -7.189581      7.207432
  H      -3.390246     -7.641796      9.468513
  H      -2.077451     -6.481974      9.521203
  H      -4.534595     -5.957040     10.630858
  H      -3.493012     -4.678123     10.016167
  H      -5.839472     -4.504895      9.078826
  H      -5.653232     -6.109734      8.384117
  H      -4.290588     -3.502212      7.626232
  H      -5.154405     -4.639781      6.595041
  N      -4.569223     -2.581662      5.171811
  H      -5.453733     -2.616788      5.686208
  H      -4.616587     -1.737241      4.594156
  H      -3.801118     -2.410703      5.882916
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377892889203
  N      -3.333871     -3.781649      2.345078
  C      -3.330372     -4.775020      1.264276
  C      -2.894751     -6.118312      1.816665
  N      -3.703826     -6.439229      3.020613
  C      -4.994342     -7.090901      2.672818
  C      -6.033971     -6.676662      3.699961
  N      -6.035487     -5.207449      3.789616
  Mo     -4.204577     -4.478256      4.014928
  N      -3.141965     -5.340215      5.467994
  C      -2.146292     -6.245418      4.865839
  C      -2.907809     -7.232946      3.997165
  H      -1.557066     -6.788280      5.616463
  H      -1.415552     -5.688146      4.251960
  H      -3.603851     -7.799711      4.629251
  H      -2.252506     -7.941544      3.463247
  H      -7.016408     -7.069287      3.410392
  H      -5.798148     -7.140722      4.675891
  H      -5.298727     -6.727747      1.681935
  H      -4.866574     -8.185343      2.620409
  H      -2.634226     -4.512819      0.461836
  H      -4.328888     -4.857763      0.795042
  H      -1.844209     -6.045003      2.130222
  H      -2.978411     -6.931140      1.074550
  C       1.086915     -0.923582      2.773334
  N      -0.249693     -0.344249      2.884216
  C      -1.101665     -1.028135      3.851250
  C      -1.636437     -2.393245      3.404413
  C      -2.576349     -2.494114      2.166593
  C      -1.682216     -2.438012      0.899509
  C      -2.374147     -2.210462     -0.453981
  C      -3.377603     -1.058455     -0.398957
  C      -4.336760     -1.257675      0.772184
  C      -3.557817     -1.303444      2.085411
  C     -10.188540     -6.342665      5.971800
  N      -8.781651     -6.670255      5.752648
  C      -7.862533     -5.613610      6.176603
  C      -7.859903     -4.368405      5.286172
  C      -7.355432     -4.500688      3.824449
  C      -8.434015     -5.205705      2.972047
  C      -8.091197     -5.327160      1.481919
  C      -7.407577     -4.056742      0.938863
  C      -7.736754     -2.858806      1.826333
  C      -7.168832     -3.062655      3.236754
  C      -2.580161     -0.728249      7.589265
  N      -2.358402     -2.047162      6.987871
  C      -1.940056     -3.050514      7.977810
  C      -1.812118     -4.453385      7.391929
  C      -3.111214     -5.228272      6.958620
  C      -3.081908     -6.644397      7.593651
  C      -3.098428     -6.638510      9.132853
  C      -4.052767     -5.579725      9.718013
  C      -5.094842     -5.202268      8.671462
  C      -4.443510     -4.571956      7.429589
  H       1.579386     -1.080925      3.755803
  H       1.721218     -0.263506      2.167535
  H       1.039555     -1.897119      2.263514
  H      -0.167486      0.634661      3.158624
  H      -0.552247     -1.195991      4.809220
  H      -1.944900     -0.361395      4.087959
  H      -0.799871     -3.092131      3.236698
  H      -2.178482     -2.805681      4.272095
  H      -1.032053     -3.328243      0.867903
  H      -1.014844     -1.580287      1.077269
  H      -1.598844     -2.007691     -1.209498
  H      -2.904139     -3.112028     -0.798478
  H      -3.925972     -0.986605     -1.350427
  H      -2.842176     -0.102508     -0.264503
  H      -5.081354     -0.447563      0.808970
  H      -4.896770     -2.198887      0.641104
  H      -4.262389     -1.330083      2.927633
  H      -2.982633     -0.368082      2.178985
  H     -10.399339     -5.960777      6.992712
  H     -10.518176     -5.576896      5.254540
  H     -10.801806     -7.237634      5.802431
  H      -8.557910     -7.521273      6.269858
  H      -8.083601     -5.270628      7.212591
  H      -6.848727     -6.039792      6.200401
  H      -7.230144     -3.621885      5.799823
  H      -8.868131     -3.922680      5.260745
  H      -8.697347     -6.175555      3.412796
  H      -9.338949     -4.587159      3.081859
  H      -9.025054     -5.518947      0.931335
  H      -7.451936     -6.204635      1.302569
  H      -7.705476     -3.869050     -0.102956
  H      -6.314393     -4.194601      0.932960
  H      -8.829408     -2.718359      1.868046
  H      -7.324951     -1.931102      1.401521
  H      -6.088848     -2.850394      3.191334
  H      -7.607874     -2.322437      3.924067
  H      -3.443842     -0.780680      8.268438
  H      -2.807347      0.004425      6.802589
  H      -1.712407     -0.362306      8.169016
  H      -1.613714     -1.962312      6.288827
  H      -2.674226     -3.034446      8.797972
  H      -0.970257     -2.769603      8.435131
  H      -1.150959     -4.393839      6.513169
  H      -1.263034     -5.055286      8.131242
  H      -2.195758     -7.208139      7.273232
  H      -3.958557     -7.189684      7.207837
  H      -3.399033     -7.643560      9.466638
  H      -2.080423     -6.489391      9.522250
  H      -4.534142     -5.956070     10.632095
  H      -3.491408     -4.679383     10.016741
  H      -5.836355     -4.499739      9.081411
  H      -5.657917     -6.105972      8.388292
  H      -4.293200     -3.503267      7.621142
  H      -5.155305     -4.645992      6.594031
  N      -4.569098     -2.582893      5.170325
  H      -5.452522     -2.619750      5.686685
  H      -4.619971     -1.739604      4.591382
  H      -3.798964     -2.411606      5.879030
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377920026752
  N      -3.329998     -3.783577      2.346551
  C      -3.330704     -4.775023      1.263827
  C      -2.896466     -6.119494      1.814914
  N      -3.703904     -6.438997      3.020414
  C      -4.995203     -7.090474      2.675162
  C      -6.033342     -6.675675      3.704136
  N      -6.034504     -5.206339      3.792502
  Mo     -4.202223     -4.478411      4.016995
  N      -3.139531     -5.342037      5.469107
  C      -2.143662     -6.245330      4.865137
  C      -2.906067     -7.232504      3.996308
  H      -1.553694     -6.789368      5.614400
  H      -1.413755     -5.686801      4.251387
  H      -3.600987     -7.800235      4.628723
  H      -2.250297     -7.940437      3.461978
  H      -7.016155     -7.069102      3.417026
  H      -5.795547     -7.138763      4.680116
  H      -5.301891     -6.725052      1.685770
  H      -4.867532     -8.184773      2.620714
  H      -2.635363     -4.512995      0.460604
  H      -4.330261     -4.854601      0.796335
  H      -1.845374     -6.046738      2.126836
  H      -2.981587     -6.932633      1.073373
  C       1.083948     -0.912334      2.775058
  N      -0.255053     -0.339324      2.887347
  C      -1.103761     -1.027736      3.853807
  C      -1.633841     -2.393520      3.404014
  C      -2.574282     -2.494813      2.166784
  C      -1.680870     -2.438909      0.899298
  C      -2.373340     -2.211494     -0.454089
  C      -3.378668     -1.061086     -0.398533
  C      -4.337090     -1.261491      0.773072
  C      -3.556957     -1.305145      2.085573
  C     -10.193369     -6.334628      5.970873
  N      -8.786734     -6.663906      5.752745
  C      -7.866557     -5.608163      6.177020
  C      -7.860785     -4.363755      5.285490
  C      -7.354268     -4.498748      3.824516
  C      -8.433018     -5.205008      2.972957
  C      -8.090765     -5.328653      1.482888
  C      -7.406848     -4.059300      0.937687
  C      -7.735801     -2.860144      1.823691
  C      -7.166475     -3.062062      3.233802
  C      -2.576043     -0.727305      7.581336
  N      -2.355680     -2.048984      6.985471
  C      -1.944208     -3.050558      7.980399
  C      -1.812213     -4.453238      7.394888
  C      -3.108944     -5.230758      6.960048
  C      -3.077860     -6.646974      7.593684
  C      -3.095265     -6.642981      9.133203
  C      -4.052010     -5.587087      9.718873
  C      -5.093491     -5.208297      8.672169
  C      -4.442744     -4.576948      7.430332
  H       1.581767     -1.060028      3.756350
  H       1.712100     -0.253664      2.161331
  H       1.038955     -1.889798      2.272631
  H      -0.177666      0.640023      3.161520
  H      -0.553164     -1.195323      4.811100
  H      -1.948872     -0.364029      4.092387
  H      -0.794166     -3.087753      3.232306
  H      -2.172786     -2.812958      4.270435
  H      -1.030960     -3.329342      0.867425
  H      -1.013328     -1.581227      1.076626
  H      -1.598453     -2.007507     -1.209677
  H      -2.902431     -3.113452     -0.799047
  H      -3.927380     -0.989695     -1.349834
  H      -2.844724     -0.104308     -0.263869
  H      -5.082833     -0.452417      0.809509
  H      -4.895902     -2.203701      0.643487
  H      -4.260281     -1.332453      2.928828
  H      -2.982911     -0.368998      2.178135
  H     -10.404669     -5.953759      6.992060
  H     -10.520965     -5.567380      5.254236
  H     -10.807769     -7.228467      5.799592
  H      -8.564122     -7.514827      6.270604
  H      -8.088659     -5.264219      7.212451
  H      -6.853727     -6.036422      6.202425
  H      -7.231742     -3.616919      5.799500
  H      -8.868675     -3.917272      5.258156
  H      -8.696075     -6.174132      3.415391
  H      -9.337912     -4.586310      3.081953
  H      -9.025263     -5.519786      0.933104
  H      -7.452784     -6.207166      1.304195
  H      -7.705128     -3.873122     -0.104302
  H      -6.313613     -4.197004      0.931472
  H      -8.828548     -2.720675      1.866328
  H      -7.325077     -1.932576      1.397577
  H      -6.086378     -2.850964      3.186568
  H      -7.604466     -2.320274      3.920140
  H      -3.443130     -0.774625      8.256468
  H      -2.797715      0.002668      6.790551
  H      -1.709835     -0.361226      8.163246
  H      -1.607405     -1.969388      6.289603
  H      -2.684360     -3.033264      8.795010
  H      -0.977732     -2.768968      8.444261
  H      -1.150640     -4.392053      6.516455
  H      -1.261998     -5.054650      8.133783
  H      -2.191835     -7.210959      7.273393
  H      -3.954396     -7.192742      7.208076
  H      -3.395040     -7.649126      9.464426
  H      -2.077750     -6.492779      9.523313
  H      -4.534522     -5.966757     10.631046
  H      -3.493226     -4.686509     10.021850
  H      -5.834465     -4.505775      9.083124
  H      -5.657149     -6.111241      8.387879
  H      -4.295598     -3.507650      7.620833
  H      -5.153227     -4.654230      6.594022
  N      -4.569010     -2.583964      5.170707
  H      -5.449368     -2.625574      5.691857
  H      -4.628179     -1.742533      4.590138
  H      -3.795718     -2.411067      5.875446
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.377940992444
  N      -3.325835     -3.786102      2.347947
  C      -3.330525     -4.775577      1.263552
  C      -2.899061     -6.121737      1.813158
  N      -3.704767     -6.439365      3.020301
  C      -4.997100     -7.090232      2.677616
  C      -6.033483     -6.673923      3.707840
  N      -6.034177     -5.204395      3.794412
  Mo     -4.200616     -4.478561      4.018360
  N      -3.138382     -5.344140      5.469649
  C      -2.142296     -6.245875      4.863926
  C      -2.905609     -7.233076      3.995439
  H      -1.550823     -6.790205      5.611658
  H      -1.413655     -5.686235      4.249631
  H      -3.599629     -7.801056      4.628603
  H      -2.250210     -7.940886      3.460465
  H      -7.016732     -7.067962      3.423126
  H      -5.793901     -7.135598      4.684046
  H      -5.305523     -6.723864      1.689069
  H      -4.870273     -8.184548      2.622395
  H      -2.634683     -4.514344      0.460456
  H      -4.330544     -4.851655      0.796446
  H      -1.847146     -6.051386      2.122900
  H      -2.987323     -6.934463      1.071629
  C       1.080440     -0.899076      2.777732
  N      -0.261490     -0.333535      2.890769
  C      -1.106704     -1.027534      3.856212
  C      -1.631369     -2.394568      3.403898
  C      -2.571901     -2.496517      2.167332
  C      -1.678760     -2.441011      0.899468
  C      -2.370832     -2.213742     -0.454099
  C      -3.378111     -1.064984     -0.398744
  C      -4.336259     -1.266320      0.772989
  C      -3.555579     -1.307733      2.085212
  C     -10.193368     -6.330533      5.973283
  N      -8.786458     -6.658934      5.755526
  C      -7.867372     -5.601495      6.177813
  C      -7.861491     -4.358687      5.284149
  C      -7.353458     -4.496116      3.823726
  C      -8.432132     -5.203012      2.972522
  C      -8.090422     -5.327881      1.482544
  C      -7.407892     -4.058455      0.935685
  C      -7.736092     -2.859043      1.821744
  C      -7.163477     -3.060523      3.230529
  C      -2.570968     -0.726762      7.575694
  N      -2.356098     -2.051268      6.984171
  C      -1.949004     -3.051546      7.982396
  C      -1.814124     -4.453720      7.396751
  C      -3.108679     -5.233892      6.960937
  C      -3.075290     -6.650035      7.594249
  C      -3.092033     -6.645271      9.133852
  C      -4.052457     -5.592221      9.718874
  C      -5.094254     -5.215380      8.671676
  C      -4.444679     -4.583151      7.429703
  H       1.582794     -1.037400      3.758094
  H       1.702534     -0.241060      2.157158
  H       1.039126     -1.880112      2.282078
  H      -0.189919      0.646138      3.165497
  H      -0.554959     -1.194587      4.813066
  H      -1.954420     -0.367779      4.096679
  H      -0.788449     -3.084084      3.228792
  H      -2.167024     -2.820414      4.269335
  H      -1.028885     -3.331506      0.867739
  H      -1.011313     -1.583309      1.076738
  H      -1.595944     -2.008307     -1.209255
  H      -2.898579     -3.116282     -0.799728
  H      -3.926959     -0.994774     -1.350055
  H      -2.845931     -0.107194     -0.264299
  H      -5.082797     -0.457966      0.808933
  H      -4.893981     -2.209312      0.644326
  H      -4.258352     -1.335282      2.928970
  H      -2.982723     -0.370757      2.176533
  H     -10.404981     -5.949320      6.994275
  H     -10.521076     -5.563631      5.256322
  H     -10.807377     -7.224662      5.802151
  H      -8.562730     -7.508346      6.275447
  H      -8.090499     -5.255887      7.212455
  H      -6.854404     -6.029227      6.204352
  H      -7.233376     -3.610789      5.797647
  H      -8.869589     -3.912743      5.255189
  H      -8.695273     -6.171695      3.415811
  H      -9.336949     -4.584120      3.081148
  H      -9.025233     -5.519671      0.933487
  H      -7.452314     -6.206367      1.304328
  H      -7.707652     -3.873030     -0.106002
  H      -6.314502     -4.195282      0.928101
  H      -8.828852     -2.720397      1.866654
  H      -7.326821     -1.931241      1.394758
  H      -6.082923     -2.852621      3.179472
  H      -7.597569     -2.316733      3.917235
  H      -3.440190     -0.767172      8.248447
  H      -2.786416      0.001887      6.781959
  H      -1.704274     -0.363623      8.158678
  H      -1.606623     -1.977697      6.288779
  H      -2.693264     -3.033388      8.793280
  H      -0.984643     -2.769647      8.450433
  H      -1.152917     -4.391062      6.517859
  H      -1.262116     -5.054530      8.134825
  H      -2.189188     -7.213512      7.273643
  H      -3.951373     -7.197397      7.209787
  H      -3.387534     -7.652403      9.465703
  H      -2.074866     -6.490287      9.522956
  H      -4.535506     -5.974032     10.629883
  H      -3.496898     -4.690256     10.023706
  H      -5.836434     -4.514167      9.082634
  H      -5.656306     -6.119319      8.387030
  H      -4.301260     -3.513002      7.618683
  H      -5.154196     -4.664312      6.592978
  N      -4.569606     -2.584571      5.170652
  H      -5.447621     -2.631031      5.695279
  H      -4.635258     -1.744150      4.589659
  H      -3.794951     -2.411472      5.873797
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.378224137348
  N      -3.318755     -3.781720      2.348122
  C      -3.325844     -4.777407      1.269682
  C      -2.888398     -6.119027      1.825204
  N      -3.687889     -6.431400      3.037942
  C      -4.979376     -7.088885      2.703783
  C      -6.014492     -6.667910      3.733109
  N      -6.019645     -5.197653      3.808741
  Mo     -4.188220     -4.465196      4.024702
  N      -3.120895     -5.320193      5.478827
  C      -2.121774     -6.221559      4.876583
  C      -2.882442     -7.216567      4.014400
  H      -1.528380     -6.760133      5.626892
  H      -1.394460     -5.663066      4.259677
  H      -3.571669     -7.784580      4.652811
  H      -2.226226     -7.924323      3.480410
  H      -6.997012     -7.067205      3.453169
  H      -5.771490     -7.121831      4.712054
  H      -5.291232     -6.732488      1.712675
  H      -4.849546     -8.183271      2.657200
  H      -2.633711     -4.519281      0.462271
  H      -4.327207     -4.859430      0.806370
  H      -1.834937     -6.045343      2.128898
  H      -2.979403     -6.935627      1.088274
  C       1.074298     -0.869453      2.710316
  N      -0.269641     -0.310069      2.831614
  C      -1.100362     -0.999341      3.813810
  C      -1.622643     -2.373867      3.380680
  C      -2.573861     -2.489820      2.153895
  C      -1.691253     -2.438607      0.877980
  C      -2.394927     -2.224320     -0.471325
  C      -3.405660     -1.078627     -0.416153
  C      -4.354565     -1.276876      0.763711
  C      -3.564813     -1.306709      2.071034
  C     -10.196924     -6.314290      5.970227
  N      -8.789752     -6.647769      5.760906
  C      -7.870262     -5.591507      6.184994
  C      -7.856000     -4.350976      5.288329
  C      -7.340274     -4.492062      3.830737
  C      -8.413407     -5.202630      2.975770
  C      -8.064605     -5.329386      1.487667
  C      -7.386234     -4.057673      0.940450
  C      -7.719783     -2.858465      1.824714
  C      -7.149333     -3.057280      3.234656
  C      -2.542433     -0.740155      7.615593
  N      -2.336615     -2.067524      7.027221
  C      -1.960071     -3.072755      8.031919
  C      -1.826275     -4.475432      7.447984
  C      -3.117152     -5.238141      6.972880
  C      -3.103161     -6.667707      7.577233
  C      -3.140083     -6.692895      9.116007
  C      -4.094114     -5.637694      9.708539
  C      -5.124070     -5.235616      8.658669
  C      -4.458588     -4.591312      7.431442
  H       1.588422     -0.992384      3.686645
  H       1.685687     -0.216210      2.074257
  H       1.032906     -1.857111      2.227982
  H      -0.200482      0.672983      3.095603
  H      -0.536447     -1.154221      4.765862
  H      -1.949224     -0.342179      4.057437
  H      -0.777750     -3.060639      3.204016
  H      -2.148665     -2.795385      4.254337
  H      -1.036269     -3.325384      0.847212
  H      -1.027950     -1.575534      1.044377
  H      -1.627020     -2.022075     -1.234426
  H      -2.922627     -3.131502     -0.805037
  H      -3.962052     -1.017189     -1.363724
  H      -2.876071     -0.118043     -0.292104
  H      -5.104460     -0.471676      0.800218
  H      -4.908476     -2.223324      0.643784
  H      -4.262746     -1.333883      2.918931
  H      -2.996637     -0.366098      2.153167
  H     -10.412525     -5.930072      6.989282
  H     -10.518047     -5.547643      5.249985
  H     -10.813296     -7.206506      5.797625
  H      -8.571609     -7.495773      6.285608
  H      -8.098613     -5.242555      7.217391
  H      -6.858340     -6.021331      6.218309
  H      -7.228162     -3.604197      5.803829
  H      -8.862625     -3.902241      5.252447
  H      -8.676777     -6.171292      3.419006
  H      -9.320062     -4.585410      3.079305
  H      -8.996010     -5.527760      0.935144
  H      -7.420840     -6.204779      1.314737
  H      -7.684765     -3.874283     -0.101942
  H      -6.292258     -4.190464      0.935194
  H      -8.812947     -2.722152      1.867224
  H      -7.311636     -1.930113      1.397713
  H      -6.068632     -2.849937      3.184560
  H      -7.583813     -2.312160      3.919767
  H      -3.422087     -0.768455      8.275356
  H      -2.734860     -0.007757      6.819372
  H      -1.679776     -0.390097      8.212513
  H      -1.573930     -2.004119      6.345465
  H      -2.720995     -3.048214      8.827241
  H      -1.002752     -2.801129      8.520064
  H      -1.138567     -4.421142      6.589015
  H      -1.304136     -5.083288      8.201942
  H      -2.216949     -7.230619      7.256066
  H      -3.977767     -7.200251      7.169364
  H      -3.452271     -7.701924      9.425784
  H      -2.126132     -6.557163      9.520538
  H      -4.588145     -6.026858     10.610498
  H      -3.531062     -4.746200     10.029701
  H      -5.864050     -4.534585      9.073751
  H      -5.690719     -6.131128      8.356130
  H      -4.316787     -3.523093      7.633111
  H      -5.157604     -4.663846      6.585136
  N      -4.556922     -2.565212      5.167096
  H      -5.428833     -2.615178      5.701161
  H      -4.633467     -1.727169      4.584107
  H      -3.777753     -2.384026      5.862870
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.378592754799
  N      -3.311125     -3.773915      2.365144
  C      -3.315971     -4.770505      1.287540
  C      -2.872901     -6.110053      1.842952
  N      -3.670404     -6.425374      3.056482
  C      -4.959291     -7.088395      2.721909
  C      -5.996813     -6.670127      3.749586
  N      -6.008235     -5.199637      3.823552
  Mo     -4.181174     -4.458931      4.040412
  N      -3.110961     -5.307653      5.494606
  C      -2.107407     -6.207370      4.895881
  C      -2.862151     -7.207003      4.033160
  H      -1.514001     -6.742211      5.649237
  H      -1.379260     -5.648437      4.280668
  H      -3.547772     -7.778699      4.672197
  H      -2.203657     -7.911821      3.498152
  H      -6.977424     -7.073808      3.468654
  H      -5.753177     -7.122633      4.728910
  H      -5.271005     -6.737234      1.728943
  H      -4.825312     -8.182425      2.678003
  H      -2.624887     -4.510480      0.479716
  H      -4.316396     -4.857566      0.823005
  H      -1.818986     -6.034401      2.144574
  H      -2.963979     -6.925791      1.105010
  C       1.057777     -0.819588      2.684906
  N      -0.291804     -0.274419      2.811261
  C      -1.107000     -0.966816      3.805977
  C      -1.619509     -2.349386      3.385023
  C      -2.578150     -2.477307      2.165063
  C      -1.701381     -2.423413      0.884146
  C      -2.411105     -2.216428     -0.462479
  C      -3.424287     -1.073109     -0.406195
  C      -4.369728     -1.275472      0.775914
  C      -3.578310     -1.301211      2.082668
  C     -10.204340     -6.322410      5.960487
  N      -8.796530     -6.658881      5.758047
  C      -7.877847     -5.604699      6.188818
  C      -7.855494     -4.361979      5.295519
  C      -7.330962     -4.498444      3.840518
  C      -8.396670     -5.210385      2.977553
  C      -8.040384     -5.329527      1.490763
  C      -7.372182     -4.049397      0.949894
  C      -7.713597     -2.857287      1.840466
  C      -7.142227     -3.060616      3.249123
  C      -2.440731     -0.758375      7.472697
  N      -2.268593     -2.118665      6.952418
  C      -1.956816     -3.087507      8.013907
  C      -1.842620     -4.517342      7.496760
  C      -3.135593     -5.252283      6.989685
  C      -3.160354     -6.691811      7.571552
  C      -3.213000     -6.737292      9.108974
  C      -4.134156     -5.655286      9.706443
  C      -5.154624     -5.220443      8.659688
  C      -4.473165     -4.589468      7.434068
  H       1.581530     -0.924045      3.658311
  H       1.656221     -0.167928      2.035043
  H       1.023505     -1.813980      2.215994
  H      -0.231529      0.711616      3.067461
  H      -0.532863     -1.111072      4.753710
  H      -1.960767     -0.317470      4.053109
  H      -0.769265     -3.029163      3.206718
  H      -2.136257     -2.772003      4.263120
  H      -1.039495     -3.304915      0.852859
  H      -1.045050     -1.554234      1.046691
  H      -1.647021     -2.015055     -1.229641
  H      -2.938569     -3.126370     -0.789546
  H      -3.983952     -1.015202     -1.352128
  H      -2.897080     -0.110972     -0.284831
  H      -5.123880     -0.474393      0.814038
  H      -4.917820     -2.225227      0.655169
  H      -4.277042     -1.335130      2.929686
  H      -3.016760     -0.356792      2.164929
  H     -10.423946     -5.940670      6.979658
  H     -10.519202     -5.552306      5.241139
  H     -10.822617     -7.212032      5.781556
  H      -8.583425     -7.506951      6.284961
  H      -8.112187     -5.257585      7.220507
  H      -6.866550     -6.035640      6.227140
  H      -7.227866     -3.619130      5.817408
  H      -8.860656     -3.910526      5.254047
  H      -8.657793     -6.182490      3.414529
  H      -9.306880     -4.598010      3.079644
  H      -8.967540     -5.536081      0.934074
  H      -7.386777     -6.197711      1.318678
  H      -7.671701     -3.862285     -0.091529
  H      -6.277179     -4.174196      0.944653
  H      -8.807449     -2.726631      1.883293
  H      -7.309935     -1.924565      1.418683
  H      -6.061771     -2.852097      3.199002
  H      -7.576685     -2.318947      3.938108
  H      -3.336635     -0.724638      8.110260
  H      -2.585326     -0.056732      6.639539
  H      -1.581120     -0.412485      8.076759
  H      -1.483940     -2.114157      6.293232
  H      -2.744398     -3.006973      8.779324
  H      -1.009290     -2.820912      8.523502
  H      -1.115026     -4.521132      6.669727
  H      -1.376998     -5.109350      8.298980
  H      -2.283457     -7.268483      7.248814
  H      -4.042137     -7.197406      7.145537
  H      -3.563264     -7.737924      9.404483
  H      -2.198665     -6.640144      9.523603
  H      -4.636954     -6.031632     10.609023
  H      -3.543289     -4.782154     10.027803
  H      -5.876461     -4.502988      9.078220
  H      -5.743439     -6.100971      8.354275
  H      -4.320763     -3.521510      7.631394
  H      -5.165859     -4.659593      6.582256
  N      -4.550395     -2.563125      5.189057
  H      -5.421415     -2.619372      5.723817
  H      -4.626599     -1.717839      4.616576
  H      -3.774594     -2.389597      5.888912
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.378835082846
  N      -3.299737     -3.771931      2.368610
  C      -3.304807     -4.772689      1.294460
  C      -2.865102     -6.111380      1.853719
  N      -3.665224     -6.423079      3.066605
  C      -4.954639     -7.084604      2.731229
  C      -5.993524     -6.661617      3.755491
  N      -6.002354     -5.190918      3.827803
  Mo     -4.174617     -4.452042      4.043564
  N      -3.107653     -5.297078      5.500837
  C      -2.104168     -6.199137      4.907038
  C      -2.858213     -7.202197      4.046414
  H      -1.511278     -6.730158      5.664298
  H      -1.375539     -5.642503      4.291007
  H      -3.543492     -7.773058      4.686423
  H      -2.199467     -7.908017      3.512909
  H      -6.974751     -7.063362      3.473272
  H      -5.752937     -7.113290      4.735793
  H      -5.263007     -6.736990      1.736141
  H      -4.822537     -8.179061      2.691198
  H      -2.611889     -4.516187      0.487135
  H      -4.303957     -4.859967      0.827286
  H      -1.811512     -6.037825      2.156747
  H      -2.957369     -6.928108      1.116915
  C       1.067531     -0.805821      2.663329
  N      -0.284030     -0.264061      2.783591
  C      -1.096403     -0.949881      3.786937
  C      -1.607237     -2.337209      3.376797
  C      -2.569223     -2.474998      2.159663
  C      -1.694123     -2.427227      0.876659
  C      -2.405374     -2.227796     -0.470215
  C      -3.414602     -1.080955     -0.418452
  C      -4.360494     -1.277851      0.764245
  C      -3.571056     -1.300588      2.072373
  C     -10.189479     -6.336056      5.961205
  N      -8.780318     -6.665900      5.756683
  C      -7.866040     -5.608891      6.190024
  C      -7.849317     -4.362072      5.302552
  C      -7.325919     -4.490341      3.847072
  C      -8.390966     -5.201340      2.982283
  C      -8.038551     -5.308858      1.493825
  C      -7.383110     -4.019701      0.958497
  C      -7.725902     -2.837092      1.860851
  C      -7.143481     -3.048466      3.263491
  C      -2.467077     -0.760703      7.436269
  N      -2.329087     -2.134044      6.938744
  C      -2.002528     -3.083088      8.013905
  C      -1.875853     -4.523325      7.526994
  C      -3.153850     -5.263258      6.996695
  C      -3.177242     -6.710177      7.561047
  C      -3.225344     -6.770948      9.098178
  C      -4.121515     -5.675495      9.707972
  C      -5.158758     -5.236808      8.679393
  C      -4.496196     -4.613183      7.439157
  H       1.592844     -0.894246      3.637491
  H       1.662768     -0.161433      2.003264
  H       1.036243     -1.807020      2.208842
  H      -0.226265      0.725287      3.028109
  H      -0.522007     -1.085182      4.734955
  H      -1.951099     -0.300542      4.029561
  H      -0.756590     -3.017436      3.202530
  H      -2.121235     -2.753246      4.259292
  H      -1.030821     -3.307658      0.849828
  H      -1.039442     -1.555847      1.033945
  H      -1.641968     -2.033905     -1.240024
  H      -2.936805     -3.137949     -0.790198
  H      -3.974537     -1.024993     -1.364357
  H      -2.884196     -0.120184     -0.300599
  H      -5.113984     -0.476039      0.799507
  H      -4.908938     -2.227531      0.645224
  H      -4.272249     -1.334339      2.917409
  H      -3.010948     -0.355410      2.153889
  H     -10.409829     -5.959501      6.982132
  H     -10.507689     -5.564181      5.245274
  H     -10.804192     -7.227407      5.778731
  H      -8.563118     -7.513610      6.282613
  H      -8.099900     -5.267162      7.223554
  H      -6.852915     -6.035532      6.224769
  H      -7.222039     -3.620683      5.826628
  H      -8.855493     -3.912667      5.264262
  H      -8.646889     -6.177641      3.412877
  H      -9.303766     -4.594086      3.090996
  H      -8.965909     -5.520237      0.939314
  H      -7.378107     -6.170382      1.314561
  H      -7.690684     -3.826100     -0.079362
  H      -6.287375     -4.136618      0.945217
  H      -8.820106     -2.712834      1.912305
  H      -7.330450     -1.898811      1.443910
  H      -6.063733     -2.837360      3.207091
  H      -7.574245     -2.312498      3.960723
  H      -3.342958     -0.700647      8.099239
  H      -2.625715     -0.073880      6.593690
  H      -1.585618     -0.414968      8.008443
  H      -1.561833     -2.154027      6.260707
  H      -2.786599     -2.994590      8.782090
  H      -1.054963     -2.799497      8.514486
  H      -1.124796     -4.545845      6.721362
  H      -1.435371     -5.099082      8.354567
  H      -2.302005     -7.284011      7.227892
  H      -4.061319     -7.208550      7.131616
  H      -3.596236     -7.766285      9.386405
  H      -2.208042     -6.698137      9.510432
  H      -4.608885     -6.041392     10.623216
  H      -3.514085     -4.806957     10.011365
  H      -5.869590     -4.515166      9.109031
  H      -5.756988     -6.115395      8.387414
  H      -4.356145     -3.540592      7.620205
  H      -5.193159     -4.704846      6.592720
  N      -4.524102     -2.559371      5.199709
  H      -5.389217     -2.613110      5.744803
  H      -4.598051     -1.707881      4.635761
  H      -3.737282     -2.402479      5.889218
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.379354200960
  N      -3.293195     -3.775409      2.355982
  C      -3.286945     -4.782379      1.287370
  C      -2.847245     -6.117448      1.856356
  N      -3.652967     -6.425298      3.066723
  C      -4.938850     -7.092944      2.728978
  C      -5.985223     -6.667551      3.745089
  N      -5.999211     -5.196431      3.812799
  Mo     -4.175036     -4.450780      4.029624
  N      -3.107121     -5.278049      5.495893
  C      -2.099961     -6.179877      4.910385
  C      -2.846692     -7.194430      4.055410
  H      -1.502632     -6.699183      5.672628
  H      -1.376091     -5.622747      4.289837
  H      -3.531203     -7.764641      4.696628
  H      -2.182194     -7.900372      3.528993
  H      -6.963984     -7.073554      3.460342
  H      -5.747669     -7.113980      4.728364
  H      -5.242932     -6.752047      1.730405
  H      -4.803202     -8.187237      2.695900
  H      -2.588788     -4.527697      0.484009
  H      -4.282167     -4.875398      0.812898
  H      -1.795680     -6.039506      2.164943
  H      -2.932797     -6.938222      1.123297
  C       1.052151     -0.763918      2.677386
  N      -0.305974     -0.236689      2.784428
  C      -1.120976     -0.930905      3.779211
  C      -1.616484     -2.322169      3.363031
  C      -2.572505     -2.472870      2.142350
  C      -1.693722     -2.422237      0.861717
  C      -2.402646     -2.234828     -0.488387
  C      -3.422129     -1.096731     -0.443346
  C      -4.370011     -1.298405      0.737079
  C      -3.585374     -1.308945      2.048194
  C     -10.176927     -6.335222      5.981088
  N      -8.770440     -6.669466      5.766310
  C      -7.850107     -5.612665      6.186528
  C      -7.836610     -4.367839      5.296113
  C      -7.324904     -4.499533      3.836776
  C      -8.393847     -5.213373      2.979039
  C      -8.052873     -5.316043      1.487785
  C      -7.413609     -4.019987      0.948740
  C      -7.752445     -2.842941      1.859816
  C      -7.149874     -3.056927      3.253206
  C      -2.366064     -0.767412      7.510677
  N      -2.270990     -2.135902      6.989494
  C      -1.986461     -3.112337      8.052367
  C      -1.889045     -4.553402      7.556873
  C      -3.171767     -5.258706      6.992372
  C      -3.231342     -6.711577      7.539953
  C      -3.278782     -6.785884      9.077083
  C      -4.124597     -5.657871      9.697213
  C      -5.163537     -5.188960      8.684177
  C      -4.502318     -4.586990      7.432047
  H       1.571472     -0.841639      3.655657
  H       1.645143     -0.116458      2.018221
  H       1.034869     -1.767610      2.227649
  H      -0.261130      0.752821      3.028874
  H      -0.556109     -1.061999      4.732607
  H      -1.983245     -0.289377      4.014686
  H      -0.758812     -2.994393      3.192533
  H      -2.128127     -2.740875      4.244273
  H      -1.021794     -3.296275      0.841000
  H      -1.047982     -1.543997      1.017413
  H      -1.638832     -2.037509     -1.256927
  H      -2.925626     -3.150434     -0.806601
  H      -3.979625     -1.048250     -1.391102
  H      -2.900566     -0.130987     -0.326513
  H      -5.130798     -0.503261      0.767099
  H      -4.909454     -2.253583      0.619763
  H      -4.289414     -1.348455      2.891130
  H      -3.036257     -0.357390      2.129048
  H     -10.387936     -5.953940      7.002179
  H     -10.498654     -5.565450      5.264547
  H     -10.795281     -7.225757      5.807133
  H      -8.550096     -7.514065      6.296013
  H      -8.072953     -5.267172      7.221126
  H      -6.838431     -6.042581      6.212884
  H      -7.201148     -3.627403      5.813406
  H      -8.841415     -3.914837      5.265462
  H      -8.643122     -6.191327      3.409570
  H      -9.308222     -4.610140      3.095688
  H      -8.983079     -5.534654      0.940929
  H      -7.386758     -6.171805      1.301824
  H      -7.735852     -3.825003     -0.084375
  H      -6.317154     -4.127416      0.920955
  H      -8.846535     -2.725200      1.926250
  H      -7.368046     -1.900734      1.441617
  H      -6.070925     -2.845412      3.181928
  H      -7.570598     -2.322581      3.957999
  H      -3.249723     -0.688834      8.161465
  H      -2.488829     -0.061446      6.678341
  H      -1.481378     -0.462736      8.100665
  H      -1.500932     -2.172459      6.314725
  H      -2.778695     -3.011946      8.810856
  H      -1.039776     -2.860417      8.571465
  H      -1.113558     -4.600537      6.774774
  H      -1.492015     -5.141423      8.397187
  H      -2.374251     -7.307071      7.197521
  H      -4.130770     -7.179669      7.108385
  H      -3.693437     -7.766196      9.357195
  H      -2.258916     -6.762240      9.488813
  H      -4.609321     -6.004244     10.621366
  H      -3.481986     -4.809707      9.986858
  H      -5.846125     -4.446629      9.124066
  H      -5.791893     -6.049577      8.402349
  H      -4.347376     -3.514351      7.598881
  H      -5.204639     -4.679585      6.589858
  N      -4.528782     -2.560996      5.179754
  H      -5.395938     -2.614415      5.721968
  H      -4.596327     -1.706664      4.619236
  H      -3.738797     -2.420820      5.871451
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.379684484105
  N      -3.296441     -3.769417      2.370824
  C      -3.291889     -4.779737      1.305682
  C      -2.844404     -6.111482      1.876904
  N      -3.643010     -6.419602      3.092305
  C      -4.926830     -7.094424      2.761521
  C      -5.974530     -6.667609      3.775384
  N      -5.991164     -5.196284      3.837698
  Mo     -4.170515     -4.443004      4.048615
  N      -3.092881     -5.259166      5.513630
  C      -2.084242     -6.158026      4.926824
  C      -2.828633     -7.180930      4.079897
  H      -1.478861     -6.668467      5.688684
  H      -1.368179     -5.598593      4.299373
  H      -3.507240     -7.752547      4.726002
  H      -2.162648     -7.885073      3.553022
  H      -6.951950     -7.075926      3.489570
  H      -5.738085     -7.110682      4.760480
  H      -5.233148     -6.761535      1.760851
  H      -4.787339     -8.188408      2.735236
  H      -2.598503     -4.524878      0.498030
  H      -4.289413     -4.878208      0.836343
  H      -1.791614     -6.029133      2.179925
  H      -2.930703     -6.934419      1.146388
  C       1.026493     -0.730126      2.633334
  N      -0.332631     -0.209669      2.759773
  C      -1.129273     -0.907073      3.766229
  C      -1.621733     -2.301401      3.358209
  C      -2.589694     -2.460870      2.148772
  C      -1.726081     -2.401760      0.858828
  C      -2.453316     -2.221425     -0.482353
  C      -3.480688     -1.090707     -0.424755
  C      -4.413485     -1.299606      0.766475
  C      -3.614047     -1.306262      2.068693
  C     -10.216807     -6.298226      5.936500
  N      -8.806733     -6.640678      5.761924
  C      -7.892890     -5.581373      6.189539
  C      -7.854521     -4.348038      5.284089
  C      -7.315769     -4.498583      3.836063
  C      -8.368359     -5.219653      2.965462
  C      -7.991683     -5.344655      1.484713
  C      -7.337589     -4.057185      0.942346
  C      -7.692531     -2.866350      1.829635
  C      -7.121962     -3.064266      3.238669
  C      -2.301268     -0.797378      7.459187
  N      -2.224222     -2.178186      6.969798
  C      -1.963844     -3.134120      8.056665
  C      -1.885851     -4.586578      7.596208
  C      -3.170991     -5.267596      7.008599
  C      -3.254667     -6.731348      7.525751
  C      -3.310710     -6.838983      9.061227
  C      -4.119603     -5.696422      9.702617
  C      -5.157506     -5.191941      8.705576
  C      -4.496665     -4.590774      7.451612
  H       1.560605     -0.804385      3.603838
  H       1.606484     -0.080333      1.964964
  H       1.007505     -1.734252      2.184624
  H      -0.289533      0.779865      3.003717
  H      -0.551148     -1.033601      4.712178
  H      -1.992345     -0.270404      4.012182
  H      -0.762444     -2.969431      3.179857
  H      -2.122054     -2.719342      4.246069
  H      -1.045770     -3.269046      0.830675
  H      -1.087142     -1.517117      1.007310
  H      -1.700760     -2.019163     -1.260628
  H      -2.973332     -3.141265     -0.793120
  H      -4.049597     -1.045466     -1.365826
  H      -2.964504     -0.121440     -0.313398
  H      -5.179253     -0.509706      0.806330
  H      -4.947896     -2.258020      0.654023
  H      -4.308174     -1.354513      2.919758
  H      -3.072753     -0.349810      2.145431
  H     -10.452060     -5.901812      6.946467
  H     -10.517137     -5.537550      5.201259
  H     -10.834054     -7.188899      5.759424
  H      -8.602711     -7.477674      6.309954
  H      -8.137627     -5.221648      7.214367
  H      -6.883675     -6.014378      6.244486
  H      -7.224846     -3.605145      5.804389
  H      -8.855866     -3.889847      5.228499
  H      -8.631882     -6.190600      3.403413
  H      -9.282543     -4.611275      3.052580
  H      -8.908193     -5.571698      0.918550
  H      -7.321345     -6.203201      1.328427
  H      -7.636795     -3.875587     -0.100062
  H      -6.240959     -4.167647      0.939720
  H      -8.787299     -2.743122      1.869739
  H      -7.294476     -1.931387      1.407580
  H      -6.040170     -2.859804      3.187471
  H      -7.552283     -2.318416      3.925209
  H      -3.187876     -0.690944      8.101810
  H      -2.407757     -0.108558      6.610442
  H      -1.415737     -0.493867      8.048198
  H      -1.451304     -2.242409      6.299721
  H      -2.761789     -3.005913      8.805200
  H      -1.018250     -2.885317      8.579522
  H      -1.088532     -4.670818      6.839890
  H      -1.529542     -5.164087      8.461338
  H      -2.408109     -7.334344      7.170814
  H      -4.161234     -7.173628      7.082046
  H      -3.762451     -7.809360      9.317941
  H      -2.293014     -6.862246      9.478525
  H      -4.602276     -6.040043     10.628831
  H      -3.452352     -4.868431      9.993184
  H      -5.819156     -4.440417      9.161532
  H      -5.807816     -6.035365      8.420846
  H      -4.336134     -3.519258      7.617748
  H      -5.201235     -4.680039      6.610845
  N      -4.520908     -2.549027      5.192662
  H      -5.382951     -2.601420      5.742578
  H      -4.593729     -1.695526      4.631746
  H      -3.722917     -2.406105      5.875848
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.379868224201
  N      -3.288846     -3.759467      2.374947
  C      -3.278480     -4.773856      1.314024
  C      -2.829386     -6.101821      1.891844
  N      -3.629832     -6.407038      3.106802
  C      -4.910068     -7.087851      2.775716
  C      -5.961232     -6.660886      3.785719
  N      -5.984094     -5.189282      3.843789
  Mo     -4.167237     -4.427736      4.053561
  N      -3.088615     -5.231471      5.524161
  C      -2.076335     -6.129928      4.943156
  C      -2.814807     -7.160686      4.099884
  H      -1.468067     -6.631549      5.708860
  H      -1.363576     -5.569973      4.312504
  H      -3.492942     -7.731923      4.746511
  H      -2.144645     -7.864703      3.578132
  H      -6.936643     -7.073925      3.500057
  H      -5.724356     -7.099567      4.772762
  H      -5.215043     -6.760490      1.772760
  H      -4.766643     -8.181420      2.754838
  H      -2.582276     -4.519931      0.507964
  H      -4.273873     -4.876478      0.840976
  H      -1.777463     -6.015780      2.196735
  H      -2.911923     -6.927829      1.164420
  C       1.021242     -0.708973      2.609635
  N      -0.338181     -0.188927      2.733806
  C      -1.132376     -0.877300      3.747919
  C      -1.620769     -2.277071      3.354475
  C      -2.583528     -2.451575      2.143938
  C      -1.712045     -2.408329      0.859558
  C      -2.431717     -2.248560     -0.487875
  C      -3.457583     -1.115718     -0.452264
  C      -4.398018     -1.306424      0.735920
  C      -3.607619     -1.298390      2.043686
  C     -10.194459     -6.349824      5.932772
  N      -8.783259     -6.682714      5.748916
  C      -7.872910     -5.626349      6.191527
  C      -7.846076     -4.376997      5.308206
  C      -7.313751     -4.500396      3.855607
  C      -8.365277     -5.218893      2.981791
  C      -7.999785     -5.315870      1.496216
  C      -7.368752     -4.011051      0.968126
  C      -7.726609     -2.839769      1.880023
  C      -7.136365     -3.055421      3.278109
  C      -2.243439     -0.815241      7.402350
  N      -2.203411     -2.208804      6.946283
  C      -1.967909     -3.143115      8.056833
  C      -1.909314     -4.606567      7.632900
  C      -3.191477     -5.263564      7.015851
  C      -3.304503     -6.734729      7.506834
  C      -3.383447     -6.869291      9.040025
  C      -4.160897     -5.711800      9.692602
  C      -5.186831     -5.171602      8.701537
  C      -4.514473     -4.576988      7.449104
  H       1.558345     -0.771464      3.579324
  H       1.598516     -0.066303      1.932074
  H       1.002036     -1.718189      2.172460
  H      -0.296425      0.803254      2.967322
  H      -0.554588     -0.992284      4.695433
  H      -1.997300     -0.240218      3.986727
  H      -0.758969     -2.944081      3.184406
  H      -2.120936     -2.687669      4.245816
  H      -1.030545     -3.275016      0.848075
  H      -1.074829     -1.520943      1.000043
  H      -1.674942     -2.059064     -1.265230
  H      -2.951204     -3.172656     -0.787073
  H      -4.020811     -1.082290     -1.397217
  H      -2.940251     -0.145898     -0.351168
  H      -5.161826     -0.513999      0.760420
  H      -4.934525     -2.264618      0.632793
  H      -4.307653     -1.337381      2.889967
  H      -3.067425     -0.340691      2.113431
  H     -10.429291     -5.972474      6.950116
  H     -10.499650     -5.577622      5.211675
  H     -10.808021     -7.240055      5.741218
  H      -8.573556     -7.527567      6.282519
  H      -8.113761     -5.286270      7.224129
  H      -6.860910     -6.055052      6.232754
  H      -7.217488     -3.640318      5.837423
  H      -8.850179     -3.923390      5.265708
  H      -8.615072     -6.199574      3.406002
  H      -9.285481     -4.622289      3.085856
  H      -8.917850     -5.547409      0.934445
  H      -7.319012     -6.162364      1.320843
  H      -7.683480     -3.815519     -0.067178
  H      -6.270900     -4.107201      0.949742
  H      -8.822079     -2.729789      1.935626
  H      -7.344600     -1.893262      1.469339
  H      -6.056598     -2.842712      3.216094
  H      -7.562333     -2.322897      3.981544
  H      -3.125842     -0.669804      8.042899
  H      -2.332813     -0.144550      6.537228
  H      -1.349233     -0.521613      7.983192
  H      -1.433439     -2.309612      6.277533
  H      -2.770854     -2.986004      8.794819
  H      -1.023434     -2.897488      8.583551
  H      -1.088263     -4.730080      6.908593
  H      -1.599091     -5.171625      8.523552
  H      -2.466332     -7.347281      7.148349
  H      -4.214497     -7.152030      7.046084
  H      -3.874206     -7.826946      9.272456
  H      -2.373266     -6.937908      9.470680
  H      -4.650423     -6.050824     10.616965
  H      -3.472148     -4.904416      9.988942
  H      -5.828533     -4.408155      9.166139
  H      -5.858862     -5.995754      8.410787
  H      -4.347877     -3.505759      7.610967
  H      -5.214340     -4.665677      6.604019
  N      -4.516153     -2.532308      5.195846
  H      -5.377500     -2.582181      5.746712
  H      -4.585599     -1.677479      4.636974
  H      -3.715726     -2.396419      5.877013
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.379968571895
  N      -3.287918     -3.757742      2.379210
  C      -3.274520     -4.775577      1.321423
  C      -2.824322     -6.101563      1.902629
  N      -3.624537     -6.404672      3.118240
  C      -4.903950     -7.087279      2.788384
  C      -5.956681     -6.659105      3.796042
  N      -5.980074     -5.187184      3.852916
  Mo     -4.163789     -4.423934      4.060592
  N      -3.081154     -5.219912      5.533592
  C      -2.070380     -6.120618      4.953071
  C      -2.808810     -7.155032      4.113527
  H      -1.457344     -6.616320      5.719017
  H      -1.362286     -5.560938      4.317186
  H      -3.487370     -7.724516      4.760826
  H      -2.138111     -7.860243      3.593999
  H      -6.931630     -7.072117      3.508821
  H      -5.721481     -7.096532      4.783877
  H      -5.208031     -6.762631      1.784272
  H      -4.759981     -8.180823      2.770846
  H      -2.577243     -4.523067      0.516251
  H      -4.269109     -4.880903      0.847183
  H      -1.772393     -6.013999      2.207069
  H      -2.906007     -6.929393      1.177204
  C       1.021357     -0.709790      2.574996
  N      -0.335821     -0.183842      2.697387
  C      -1.130301     -0.858807      3.720932
  C      -1.623730     -2.262002      3.343624
  C      -2.592277     -2.445339      2.139893
  C      -1.729100     -2.397674      0.850113
  C      -2.457121     -2.240162     -0.493434
  C      -3.489517     -1.113611     -0.450507
  C      -4.422164     -1.310091      0.742669
  C      -3.624504     -1.299077      2.046004
  C     -10.210363     -6.340107      5.905637
  N      -8.797025     -6.674110      5.742030
  C      -7.892027     -5.614229      6.187692
  C      -7.857283     -4.369910      5.297604
  C      -7.311712     -4.500070      3.850659
  C      -8.353745     -5.224454      2.970427
  C      -7.974213     -5.326527      1.488850
  C      -7.345133     -4.020793      0.960750
  C      -7.714120     -2.848007      1.866280
  C      -7.131784     -3.057448      3.268462
  C      -2.208760     -0.821790      7.434894
  N      -2.201572     -2.214361      6.973103
  C      -1.963944     -3.153797      8.077547
  C      -1.915249     -4.618740      7.656668
  C      -3.193141     -5.265792      7.024178
  C      -3.309223     -6.740697      7.502516
  C      -3.391458     -6.887955      9.035008
  C      -4.154368     -5.727014      9.697878
  C      -5.182547     -5.173226      8.716896
  C      -4.515438     -4.580097      7.459987
  H       1.559841     -0.767347      3.544239
  H       1.599931     -0.073941      1.892117
  H       0.998069     -1.721919      2.144805
  H      -0.290070      0.811552      2.917706
  H      -0.552868     -0.965051      4.669380
  H      -1.993191     -0.216710      3.953869
  H      -0.764247     -2.932304      3.174413
  H      -2.119431     -2.663044      4.242686
  H      -1.043151     -3.260886      0.834685
  H      -1.094731     -1.507823      0.987062
  H      -1.705914     -2.044659     -1.274733
  H      -2.972402     -3.166545     -0.792123
  H      -4.058256     -1.082161     -1.392210
  H      -2.977335     -0.140779     -0.351434
  H      -5.188785     -0.520528      0.772090
  H      -4.955925     -2.270069      0.642224
  H      -4.319204     -1.343192      2.896601
  H      -3.090910     -0.337489      2.113960
  H     -10.458110     -5.954288      6.916675
  H     -10.506669     -5.574245      5.174165
  H     -10.821135     -7.232259      5.714038
  H      -8.593669     -7.514952      6.284305
  H      -8.143041     -5.268029      7.215777
  H      -6.880281     -6.041684      6.241529
  H      -7.233395     -3.630468      5.827832
  H      -8.860996     -3.916525      5.244067
  H      -8.605552     -6.203788      3.396358
  H      -9.276317     -4.629616      3.063324
  H      -8.885624     -5.565658      0.919503
  H      -7.287557     -6.170321      1.323595
  H      -7.653850     -3.830206     -0.077299
  H      -6.246657     -4.111466      0.950024
  H      -8.810326     -2.742117      1.914363
  H      -7.333204     -1.901349      1.455019
  H      -6.051857     -2.844895      3.210859
  H      -7.560890     -2.321595      3.966511
  H      -3.078620     -0.662029      8.088891
  H      -2.298371     -0.146380      6.573581
  H      -1.300649     -0.547186      8.003526
  H      -1.445729     -2.327631      6.291620
  H      -2.760305     -2.993683      8.822374
  H      -1.014673     -2.914183      8.598756
  H      -1.081973     -4.758545      6.949379
  H      -1.628526     -5.181999      8.556370
  H      -2.472826     -7.352400      7.138447
  H      -4.220201     -7.152087      7.038174
  H      -3.896232     -7.840737      9.258135
  H      -2.383225     -6.975339      9.467143
  H      -4.639517     -6.065726     10.624670
  H      -3.456834     -4.926386      9.991356
  H      -5.813044     -4.405874      9.190344
  H      -5.864653     -5.989098      8.427854
  H      -4.350259     -3.507604      7.616156
  H      -5.218314     -4.673614      6.617701
  N      -4.501694     -2.529111      5.208431
  H      -5.376235     -2.561446      5.739492
  H      -4.536568     -1.669357      4.653659
  H      -3.712392     -2.422635      5.906332
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380014167378
  N      -3.288054     -3.758440      2.374639
  C      -3.269985     -4.776363      1.317120
  C      -2.818014     -6.100858      1.899858
  N      -3.619853     -6.404552      3.114029
  C      -4.898267     -7.087865      2.781818
  C      -5.952813     -6.662617      3.789102
  N      -5.977969     -5.190573      3.849412
  Mo     -4.162616     -4.425791      4.056592
  N      -3.078704     -5.218155      5.532243
  C      -2.068624     -6.120321      4.951662
  C      -2.805969     -7.154568      4.111070
  H      -1.454304     -6.614751      5.717111
  H      -1.362268     -5.559823      4.314499
  H      -3.487499     -7.723229      4.755778
  H      -2.133826     -7.860170      3.593971
  H      -6.927020     -7.075882      3.500331
  H      -5.717746     -7.101437      4.776308
  H      -5.201466     -6.761324      1.778010
  H      -4.753363     -8.181257      2.763156
  H      -2.571564     -4.522595      0.513555
  H      -4.263813     -4.883712      0.841672
  H      -1.766857     -6.010484      2.206251
  H      -2.896052     -6.929742      1.175271
  C       1.030343     -0.722463      2.591202
  N      -0.324526     -0.188490      2.702697
  C      -1.131551     -0.857245      3.719761
  C      -1.629874     -2.258939      3.342478
  C      -2.595818     -2.443269      2.136552
  C      -1.733066     -2.390653      0.847214
  C      -2.462061     -2.233557     -0.496022
  C      -3.500801     -1.112925     -0.450674
  C      -4.431674     -1.313920      0.742936
  C      -3.632637     -1.301329      2.045345
  C     -10.201358     -6.339536      5.922467
  N      -8.789535     -6.676623      5.753464
  C      -7.879980     -5.618243      6.193967
  C      -7.848930     -4.374250      5.302960
  C      -7.310117     -4.503928      3.853243
  C      -8.355836     -5.224297      2.974021
  C      -7.979000     -5.325102      1.491683
  C      -7.344529     -4.021308      0.965448
  C      -7.709567     -2.848018      1.872103
  C      -7.127898     -3.060973      3.274076
  C      -2.209784     -0.823644      7.425493
  N      -2.191591     -2.217160      6.967643
  C      -1.959268     -3.153635      8.074755
  C      -1.914752     -4.619606      7.658519
  C      -3.192269     -5.263000      7.022310
  C      -3.309971     -6.736785      7.502588
  C      -3.407436     -6.885123      9.034589
  C      -4.179087     -5.728250      9.693621
  C      -5.194935     -5.168258      8.703853
  C      -4.514765     -4.573374      7.454230
  H       1.558217     -0.790002      3.565600
  H       1.620064     -0.085445      1.919054
  H       1.005689     -1.731392      2.153603
  H      -0.274897      0.806879      2.921646
  H      -0.563627     -0.964762      4.673844
  H      -1.992715     -0.209595      3.943974
  H      -0.772850     -2.933437      3.177289
  H      -2.129214     -2.654356      4.241959
  H      -1.044426     -3.251791      0.830432
  H      -1.100553     -1.499751      0.984965
  H      -1.712048     -2.031292     -1.276768
  H      -2.971374     -3.162084     -0.798095
  H      -4.070123     -1.083045     -1.392062
  H      -2.993881     -0.137317     -0.351059
  H      -5.200345     -0.526350      0.773531
  H      -4.963609     -2.274938      0.643013
  H      -4.325506     -1.348586      2.897544
  H      -3.103238     -0.337397      2.113918
  H     -10.444281     -5.950155      6.933264
  H     -10.499738     -5.575713      5.189740
  H     -10.814262     -7.231444      5.736548
  H      -8.585714     -7.518120      6.294426
  H      -8.124281     -5.271048      7.223302
  H      -6.868674     -6.047211      6.242506
  H      -7.222194     -3.634412      5.829808
  H      -8.852786     -3.920555      5.254933
  H      -8.609916     -6.203231      3.399283
  H      -9.276470     -4.626853      3.069139
  H      -8.891956     -5.559101      0.922693
  H      -7.296568     -6.171802      1.323572
  H      -7.652637     -3.828572     -0.072416
  H      -6.246339     -4.115971      0.954531
  H      -8.805449     -2.738802      1.920150
  H      -7.325764     -1.902132      1.461702
  H      -6.047430     -2.850797      3.216506
  H      -7.554658     -2.324808      3.973235
  H      -3.086606     -0.666838      8.070845
  H      -2.295515     -0.151020      6.561513
  H      -1.308084     -0.543237      8.001317
  H      -1.431548     -2.329710      6.290533
  H      -2.757076     -2.990842      8.817704
  H      -1.010697     -2.914759      8.597773
  H      -1.076235     -4.767757      6.959052
  H      -1.637990     -5.180834      8.562705
  H      -2.468899     -7.346967      7.147325
  H      -4.215646     -7.151652      7.030459
  H      -3.913948     -7.838897      9.249954
  H      -2.403937     -6.973837      9.477485
  H      -4.674909     -6.071743     10.612955
  H      -3.486011     -4.928297      9.998871
  H      -5.825827     -4.399331      9.174326
  H      -5.878263     -5.979406      8.405585
  H      -4.346211     -3.502178      7.614804
  H      -5.212852     -4.660767      6.607103
  N      -4.499049     -2.525673      5.199999
  H      -5.370277     -2.552699      5.736862
  H      -4.537866     -1.671733      4.636594
  H      -3.702031     -2.411043      5.888244
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380029749780
  N      -3.292134     -3.756238      2.378119
  C      -3.277287     -4.770827      1.317404
  C      -2.825215     -6.096600      1.896866
  N      -3.625727     -6.401409      3.111346
  C      -4.904414     -7.084064      2.778821
  C      -5.957605     -6.661770      3.788565
  N      -5.983227     -5.189903      3.851742
  Mo     -4.167500     -4.425145      4.059818
  N      -3.081906     -5.220591      5.533356
  C      -2.073036     -6.121867      4.948838
  C      -2.811647     -7.153716      4.106610
  H      -1.457828     -6.618908      5.711720
  H      -1.367470     -5.559907      4.312000
  H      -3.493627     -7.723302      4.750177
  H      -2.139779     -7.858615      3.588215
  H      -6.931997     -7.074968      3.500216
  H      -5.721019     -7.102443      4.774600
  H      -5.209346     -6.753529      1.776831
  H      -4.759322     -8.177320      2.756054
  H      -2.579569     -4.515364      0.513591
  H      -4.271981     -4.875607      0.843221
  H      -1.773632     -6.006691      2.202079
  H      -2.904221     -6.924611      1.171417
  C       1.029067     -0.722472      2.605564
  N      -0.325935     -0.187855      2.710435
  C      -1.137589     -0.853808      3.725509
  C      -1.635436     -2.255992      3.349268
  C      -2.597500     -2.442109      2.140221
  C      -1.729117     -2.396338      0.854570
  C      -2.451676     -2.244541     -0.492450
  C      -3.489455     -1.122788     -0.457106
  C      -4.425669     -1.316202      0.733496
  C      -3.632070     -1.298871      2.039181
  C     -10.212426     -6.347525      5.908109
  N      -8.800273     -6.684026      5.740706
  C      -7.891581     -5.628128      6.188643
  C      -7.858315     -4.380305      5.303379
  C      -7.316022     -4.504599      3.854685
  C      -8.358932     -5.224400      2.971785
  C      -7.979485     -5.321141      1.489827
  C      -7.344132     -4.015961      0.968193
  C      -7.712894     -2.844884      1.876270
  C      -7.134334     -3.060117      3.279230
  C      -2.199692     -0.821226      7.416000
  N      -2.186271     -2.215636      6.960887
  C      -1.950459     -3.150948      8.068360
  C      -1.908854     -4.617191      7.652401
  C      -3.188987     -5.262453      7.024120
  C      -3.301629     -6.734826      7.508030
  C      -3.391251     -6.879703      9.040754
  C      -4.162586     -5.723508      9.701092
  C      -5.183672     -5.165755      8.715448
  C      -4.510519     -4.573522      7.460931
  H       1.554157     -0.785558      3.581803
  H       1.620909     -0.088773      1.932137
  H       1.005496     -1.733474      2.172653
  H      -0.277354      0.808113      2.926432
  H      -0.573539     -0.959827      4.682201
  H      -1.998905     -0.204670      3.944745
  H      -0.777789     -2.930532      3.187248
  H      -2.136695     -2.651525      4.247160
  H      -1.042056     -3.258818      0.844617
  H      -1.095408     -1.506079      0.991082
  H      -1.697919     -2.046077     -1.270540
  H      -2.960207     -3.174217     -0.792878
  H      -4.054669     -1.097115     -1.401104
  H      -2.982129     -0.147083     -0.360393
  H      -5.192619     -0.526690      0.756685
  H      -4.959588     -2.276398      0.636376
  H      -4.328620     -1.340825      2.888401
  H      -3.101418     -0.335475      2.105662
  H     -10.457669     -5.963054      6.920243
  H     -10.509023     -5.580079      5.178439
  H     -10.825064     -7.238395      5.716409
  H      -8.597933     -7.528421      6.277717
  H      -8.138653     -5.285835      7.218872
  H      -6.880566     -6.057674      6.237655
  H      -7.233645     -3.641991      5.834884
  H      -8.862434     -3.927306      5.254509
  H      -8.612121     -6.204767      3.394485
  H      -9.280555     -4.628477      3.066816
  H      -8.891516     -5.553195      0.918527
  H      -7.297083     -6.167622      1.320419
  H      -7.649267     -3.821291     -0.070196
  H      -6.245843     -4.109989      0.960385
  H      -8.809096     -2.737603      1.921828
  H      -7.329618     -1.897498      1.468896
  H      -6.053990     -2.848689      3.224421
  H      -7.563561     -2.325844      3.978923
  H      -3.072018     -0.661823      8.066791
  H      -2.290058     -0.150060      6.551321
  H      -1.293873     -0.541067      7.985449
  H      -1.429466     -2.331185      6.280387
  H      -2.745182     -2.986994      8.814299
  H      -0.999526     -2.912329      8.587180
  H      -1.074016     -4.765881      6.948294
  H      -1.626555     -5.178454      8.555062
  H      -2.459983     -7.343385      7.151325
  H      -4.207955     -7.154230      7.040904
  H      -3.894406     -7.834277      9.260068
  H      -2.385290     -6.964625      9.478586
  H      -4.654307     -6.067257     10.622511
  H      -3.470545     -4.921221     10.003499
  H      -5.810836     -4.395144      9.188106
  H      -5.869541     -5.976952      8.422678
  H      -4.342986     -3.501586      7.617300
  H      -5.212519     -4.665057      6.617528
  N      -4.504470     -2.524966      5.204576
  H      -5.374323     -2.551735      5.743498
  H      -4.545313     -1.672780      4.638957
  H      -3.705604     -2.409037      5.890316
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380043104758
  N      -3.288891     -3.756379      2.378274
  C      -3.274701     -4.770768      1.317142
  C      -2.822964     -6.096409      1.897114
  N      -3.624461     -6.400549      3.110951
  C      -4.903073     -7.083225      2.777556
  C      -5.956454     -6.661282      3.787399
  N      -5.982195     -5.189474      3.850003
  Mo     -4.166519     -4.424612      4.059466
  N      -3.082492     -5.219971      5.534159
  C      -2.073415     -6.121714      4.950549
  C      -2.811557     -7.152835      4.107233
  H      -1.460457     -6.620565      5.714092
  H      -1.365785     -5.560314      4.315482
  H      -3.494246     -7.722571      4.750146
  H      -2.139146     -7.857820      3.589652
  H      -6.930751     -7.074860      3.499064
  H      -5.719951     -7.101861      4.773500
  H      -5.208033     -6.751720      1.775928
  H      -4.757751     -8.176419      2.753731
  H      -2.577005     -4.515564      0.513409
  H      -4.269336     -4.875076      0.842859
  H      -1.771631     -6.005982      2.203118
  H      -2.901272     -6.924990      1.172217
  C       1.029194     -0.722579      2.600586
  N      -0.325814     -0.188199      2.705983
  C      -1.135945     -0.852467      3.723525
  C      -1.633559     -2.255065      3.349286
  C      -2.595556     -2.441465      2.140181
  C      -1.725934     -2.393877      0.855023
  C      -2.445806     -2.236646     -0.492855
  C      -3.483269     -1.114731     -0.455677
  C      -4.421738     -1.312339      0.732453
  C      -3.630508     -1.298365      2.039612
  C     -10.202141     -6.348956      5.921160
  N      -8.789873     -6.682963      5.749211
  C      -7.881786     -5.624684      6.192559
  C      -7.853453     -4.378508      5.304854
  C      -7.315015     -4.504486      3.854949
  C      -8.359644     -5.226476      2.975846
  C      -7.984378     -5.325071      1.492862
  C      -7.350214     -4.020762      0.967615
  C      -7.717629     -2.848294      1.874350
  C      -7.136367     -3.060681      3.276687
  C      -2.201161     -0.823440      7.410127
  N      -2.187526     -2.218893      6.958330
  C      -1.958279     -3.151877      8.069540
  C      -1.916247     -4.619392      7.657508
  C      -3.193964     -5.264193      7.024556
  C      -3.309183     -6.737423      7.504467
  C      -3.400770     -6.885155      9.036649
  C      -4.167153     -5.726368      9.697914
  C      -5.188809     -5.165396      8.714431
  C      -4.516504     -4.575990      7.458321
  H       1.556518     -0.780807      3.575977
  H       1.619266     -0.091891      1.922788
  H       1.005032     -1.735699      2.172615
  H      -0.277520      0.808211      2.919716
  H      -0.570181     -0.957085      4.679375
  H      -1.996936     -0.202938      3.942709
  H      -0.775499     -2.929086      3.187223
  H      -2.134903     -2.651644      4.246446
  H      -1.039879     -3.257134      0.843525
  H      -1.091229     -1.504710      0.994841
  H      -1.690346     -2.035517     -1.268615
  H      -2.954177     -3.164880     -0.797900
  H      -4.046725     -1.085915     -1.400656
  H      -2.976052     -0.139406     -0.354742
  H      -5.189116     -0.523276      0.756442
  H      -4.954936     -2.272537      0.631254
  H      -4.328835     -1.342668      2.887336
  H      -3.099978     -0.335127      2.109524
  H     -10.444409     -5.963482      6.933651
  H     -10.502931     -5.583127      5.191486
  H     -10.813774     -7.241256      5.732939
  H      -8.584259     -7.526185      6.286871
  H      -8.126800     -5.281138      7.222833
  H      -6.869805     -6.052356      6.239594
  H      -7.228905     -3.637691      5.833293
  H      -8.858730     -3.927894      5.257744
  H      -8.610546     -6.206544      3.400710
  H      -9.281491     -4.631183      3.072741
  H      -8.898212     -5.557334      0.924498
  H      -7.302850     -6.172052      1.322475
  H      -7.657268     -3.827874     -0.070543
  H      -6.251988     -4.114790      0.958005
  H      -8.813844     -2.741752      1.921810
  H      -7.335776     -1.901328      1.464624
  H      -6.056494     -2.847820      3.219845
  H      -7.565610     -2.325981      3.975955
  H      -3.073652     -0.662883      8.060500
  H      -2.291282     -0.153900      6.544209
  H      -1.295657     -0.541914      7.979483
  H      -1.427072     -2.336910      6.282209
  H      -2.756596     -2.985176      8.810923
  H      -1.009691     -2.913018      8.592457
  H      -1.078132     -4.770879      6.957756
  H      -1.638912     -5.179026      8.562824
  H      -2.466938     -7.345638      7.148248
  H      -4.214806     -7.155332      7.034678
  H      -3.908915     -7.837581      9.253412
  H      -2.395521     -6.975132      9.474890
  H      -4.658312     -6.068854     10.620115
  H      -3.472560     -4.925806      9.999891
  H      -5.811400     -4.392001      9.188524
  H      -5.878781     -5.974135      8.423840
  H      -4.350388     -3.503365      7.611485
  H      -5.217594     -4.671564      6.614594
  N      -4.503394     -2.522532      5.201451
  H      -5.376968     -2.544503      5.734286
  H      -4.535679     -1.670620      4.634845
  H      -3.709397     -2.410658      5.893189
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380050063854
  N      -3.287963     -3.757993      2.378049
  C      -3.274584     -4.772641      1.317152
  C      -2.822081     -6.097907      1.897494
  N      -3.622891     -6.401361      3.111907
  C      -4.901623     -7.084519      2.779362
  C      -5.954811     -6.662201      3.789335
  N      -5.980634     -5.190326      3.851403
  Mo     -4.164892     -4.425565      4.060054
  N      -3.080366     -5.219900      5.534825
  C      -2.071132     -6.121399      4.951195
  C      -2.809324     -7.152919      4.108405
  H      -1.458016     -6.620390      5.714567
  H      -1.363547     -5.559988      4.316116
  H      -3.491401     -7.722700      4.751935
  H      -2.136891     -7.857906      3.590817
  H      -6.929100     -7.076060      3.501403
  H      -5.718190     -7.102368      4.775570
  H      -5.207114     -6.753483      1.777783
  H      -4.756008     -8.177680      2.755751
  H      -2.577649     -4.517567      0.512779
  H      -4.269523     -4.877396      0.843703
  H      -1.770588     -6.006944      2.202782
  H      -2.900656     -6.927040      1.173253
  C       1.029560     -0.722051      2.598160
  N      -0.325633     -0.187777      2.701276
  C      -1.136794     -0.850794      3.718985
  C      -1.634439     -2.253916      3.346366
  C      -2.597175     -2.442275      2.138069
  C      -1.728825     -2.394401      0.851770
  C      -2.449668     -2.237975     -0.495704
  C      -3.489069     -1.117825     -0.457860
  C      -4.426414     -1.317105      0.730928
  C      -3.634342     -1.301152      2.037589
  C     -10.203259     -6.353892      5.916342
  N      -8.791032     -6.688018      5.744053
  C      -7.882724     -5.631517      6.190953
  C      -7.852693     -4.382822      5.306833
  C      -7.313298     -4.505011      3.857010
  C      -8.357504     -5.223946      2.974872
  C      -7.981059     -5.318316      1.491863
  C      -7.345257     -4.013010      0.971024
  C      -7.713224     -2.842921      1.880510
  C      -7.134012     -3.059498      3.283064
  C      -2.197792     -0.823844      7.417742
  N      -2.188242     -2.218552      6.963389
  C      -1.957673     -3.153339      8.072928
  C      -1.916346     -4.620645      7.659730
  C      -3.193697     -5.264040      7.025175
  C      -3.313043     -6.737110      7.505051
  C      -3.407750     -6.884296      9.037176
  C      -4.170819     -5.722512      9.696950
  C      -5.190110     -5.158688      8.712516
  C      -4.515273     -4.572721      7.456123
  H       1.555759     -0.778750      3.574256
  H       1.620354     -0.092302      1.920117
  H       1.006081     -1.735816      2.171713
  H      -0.277785      0.808985      2.913599
  H      -0.571656     -0.954307      4.675244
  H      -1.997687     -0.200743      3.936786
  H      -0.776415     -2.928059      3.184614
  H      -2.135524     -2.649578      4.244147
  H      -1.041889     -3.256969      0.839888
  H      -1.094995     -1.504526      0.990852
  H      -1.694890     -2.035289     -1.271736
  H      -2.956634     -3.166957     -0.800805
  H      -4.053262     -1.090254     -1.402443
  H      -2.983616     -0.141555     -0.357442
  H      -5.195282     -0.529512      0.755322
  H      -4.957774     -2.278393      0.630043
  H      -4.332420     -1.346503      2.885587
  H      -3.105629     -0.336879      2.106782
  H     -10.445587     -5.970779      6.929718
  H     -10.503626     -5.586159      5.188489
  H     -10.815222     -7.245466      5.725803
  H      -8.586155     -7.532870      6.279443
  H      -8.128530     -5.290748      7.221979
  H      -6.871077     -6.060004      6.237711
  H      -7.227904     -3.644108      5.837819
  H      -8.857631     -3.931385      5.260107
  H      -8.609254     -6.205112      3.396632
  H      -9.279110     -4.628420      3.072781
  H      -8.894711     -5.547823      0.922082
  H      -7.300246     -6.165436      1.319392
  H      -7.650634     -3.817030     -0.067040
  H      -6.247112     -4.107747      0.962829
  H      -8.809460     -2.736030      1.926773
  H      -7.330366     -1.894972      1.473976
  H      -6.054068     -2.846315      3.228645
  H      -7.564498     -2.326998      3.983866
  H      -3.066658     -0.663482      8.072988
  H      -2.291471     -0.152410      6.553734
  H      -1.289133     -0.544378      7.983158
  H      -1.429602     -2.336926      6.285428
  H      -2.755135     -2.987141      8.815337
  H      -1.008402     -2.915578      8.595078
  H      -1.077790     -4.772680      6.960611
  H      -1.640220     -5.180770      8.565052
  H      -2.471005     -7.346764      7.150788
  H      -4.218197     -7.153536      7.033312
  H      -3.919582     -7.834817      9.253499
  H      -2.403446     -6.977404      9.476879
  H      -4.663942     -6.062951     10.618902
  H      -3.474079     -4.923967      9.999224
  H      -5.809766     -4.382530      9.185909
  H      -5.883026     -5.965041      8.422380
  H      -4.347128     -3.500092      7.607595
  H      -5.215257     -4.668333      6.611523
  N      -4.498560     -2.521542      5.200033
  H      -5.372226     -2.539859      5.733009
  H      -4.527961     -1.670842      4.631387
  H      -3.704316     -2.410946      5.891415
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380053312088
  N      -3.290356     -3.755133      2.377733
  C      -3.276936     -4.769411      1.316598
  C      -2.822932     -6.094520      1.896256
  N      -3.622874     -6.398728      3.111006
  C      -4.901424     -7.082598      2.778789
  C      -5.954539     -6.661262      3.789164
  N      -5.980971     -5.189396      3.851915
  Mo     -4.165593     -4.424141      4.060319
  N      -3.079518     -5.218382      5.534280
  C      -2.070408     -6.119229      4.949742
  C      -2.808529     -7.150488      4.106803
  H      -1.456834     -6.618633      5.712596
  H      -1.363227     -5.557189      4.314783
  H      -3.490046     -7.720753      4.750405
  H      -2.136158     -7.855022      3.588489
  H      -6.928691     -7.075302      3.501001
  H      -5.717793     -7.101813      4.775166
  H      -5.207449     -6.751674      1.777349
  H      -4.755105     -8.175663      2.754928
  H      -2.580826     -4.513441      0.511751
  H      -4.272179     -4.874991      0.843974
  H      -1.771327     -6.002834      2.200896
  H      -2.901392     -6.923602      1.171949
  C       1.030991     -0.725034      2.604042
  N      -0.323065     -0.186941      2.701713
  C      -1.139601     -0.846213      3.717558
  C      -1.639057     -2.249244      3.346562
  C      -2.599872     -2.439446      2.137065
  C      -1.729541     -2.393511      0.851980
  C      -2.448146     -2.239720     -0.496967
  C      -3.488367     -1.120146     -0.462777
  C      -4.427415     -1.317562      0.724990
  C      -3.637463     -1.299055      2.032983
  C     -10.200753     -6.350466      5.921052
  N      -8.787923     -6.683271      5.751272
  C      -7.881421     -5.624092      6.195477
  C      -7.852403     -4.378336      5.307152
  C      -7.313982     -4.504643      3.857289
  C      -8.358235     -5.226163      2.977407
  C      -7.981412     -5.325163      1.494792
  C      -7.344687     -4.021805      0.970351
  C      -7.713551     -2.848706      1.875559
  C      -7.135825     -3.060628      3.279458
  C      -2.197310     -0.825883      7.426538
  N      -2.186966     -2.219356      6.968556
  C      -1.955283     -3.156539      8.075674
  C      -1.914892     -4.622972      7.659892
  C      -3.192728     -5.264474      7.024438
  C      -3.312629     -6.738530      7.501513
  C      -3.410084     -6.889081      9.033350
  C      -4.173649     -5.728735      9.694984
  C      -5.190879     -5.161406      8.710430
  C      -4.513978     -4.572920      7.456099
  H       1.552262     -0.785053      3.582578
  H       1.626933     -0.095722      1.930123
  H       1.006765     -1.737927      2.175590
  H      -0.273315      0.810051      2.912718
  H      -0.578233     -0.948994      4.676064
  H      -1.999737     -0.193709      3.930947
  H      -0.782141     -2.925504      3.187927
  H      -2.142636     -2.641234      4.244691
  H      -1.042451     -3.255999      0.842710
  H      -1.096030     -1.503339      0.990557
  H      -1.692093     -2.037488     -1.271879
  H      -2.953732     -3.169599     -0.801665
  H      -4.051189     -1.094918     -1.408242
  H      -2.983767     -0.143311     -0.363674
  H      -5.196412     -0.530025      0.746969
  H      -4.958529     -2.279017      0.624720
  H      -4.337337     -1.343155      2.879598
  H      -3.109559     -0.334256      2.101375
  H     -10.444256     -5.962964      6.932472
  H     -10.501975     -5.586649      5.189433
  H     -10.811236     -7.243875      5.734412
  H      -8.582566     -7.526194      6.289466
  H      -8.128593     -5.280085      7.225130
  H      -6.869213     -6.050937      6.244709
  H      -7.227492     -3.637756      5.835222
  H      -8.857627     -3.927588      5.259515
  H      -8.610158     -6.205966      3.402171
  H      -9.279759     -4.630163      3.073367
  H      -8.894994     -5.555803      0.925370
  H      -7.300925     -6.173103      1.325053
  H      -7.648719     -3.829277     -0.068747
  H      -6.246572     -4.116798      0.963909
  H      -8.809836     -2.741656      1.920293
  H      -7.330260     -1.902120      1.466247
  H      -6.056114     -2.846282      3.225954
  H      -7.568034     -2.326699      3.977665
  H      -3.064862     -0.668583      8.084218
  H      -2.293940     -0.152150      6.564645
  H      -1.287823     -0.546609      7.990720
  H      -1.428603     -2.335594      6.290001
  H      -2.751860     -2.991767      8.819418
  H      -1.005249     -2.920394      8.597162
  H      -1.076427     -4.774650      6.960680
  H      -1.639122     -5.184302      8.564500
  H      -2.469311     -7.346678      7.147531
  H      -4.216349     -7.154550      7.026914
  H      -3.922442     -7.839948      9.246935
  H      -2.406498     -6.983537      9.474488
  H      -4.668769     -6.071565     10.615017
  H      -3.477135     -4.931534     10.000642
  H      -5.810092     -4.385690      9.185166
  H      -5.884235     -5.966090      8.417444
  H      -4.344604     -3.500931      7.610516
  H      -5.213292     -4.665245      6.610573
  N      -4.495435     -2.518003      5.199384
  H      -5.370905     -2.529652      5.729651
  H      -4.517855     -1.668854      4.628100
  H      -3.702377     -2.409340      5.892511
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380057130755
  N      -3.290274     -3.756341      2.378711
  C      -3.276897     -4.770551      1.317498
  C      -2.823398     -6.095848      1.897334
  N      -3.623821     -6.399536      3.111862
  C      -4.902392     -7.083173      2.779187
  C      -5.955607     -6.661831      3.789307
  N      -5.981966     -5.189953      3.852360
  Mo     -4.166443     -4.425168      4.061254
  N      -3.080414     -5.219282      5.535223
  C      -2.071660     -6.120523      4.951103
  C      -2.810004     -7.151612      4.107962
  H      -1.458670     -6.620407      5.714217
  H      -1.363836     -5.558847      4.316552
  H      -3.491774     -7.721610      4.751447
  H      -2.137768     -7.856402      3.589802
  H      -6.929730     -7.075850      3.501022
  H      -5.719067     -7.102431      4.775337
  H      -5.208187     -6.751783      1.777814
  H      -4.756140     -8.176223      2.754894
  H      -2.580392     -4.514743      0.512999
  H      -4.271970     -4.875938      0.844462
  H      -1.771859     -6.004309      2.202236
  H      -2.901868     -6.925034      1.173183
  C       1.028928     -0.723456      2.607848
  N      -0.325368     -0.185731      2.703148
  C      -1.143314     -0.844334      3.718135
  C      -1.641856     -2.247793      3.347777
  C      -2.601050     -2.439905      2.137458
  C      -1.728660     -2.393722      0.853611
  C      -2.444493     -2.239343     -0.496805
  C      -3.485796     -1.120706     -0.464139
  C      -4.426952     -1.319433      0.721746
  C      -3.639490     -1.300505      2.031274
  C     -10.203593     -6.355295      5.915558
  N      -8.790781     -6.687995      5.745448
  C      -7.884221     -5.630363      6.193209
  C      -7.853845     -4.382158      5.308446
  C      -7.314960     -4.505245      3.858499
  C      -8.359036     -5.224741      2.976695
  C      -7.981892     -5.320463      1.493959
  C      -7.344266     -4.016274      0.972746
  C      -7.713412     -2.844967      1.880186
  C      -7.136521     -3.059965      3.283955
  C      -2.189220     -0.826262      7.417962
  N      -2.182960     -2.220905      6.963518
  C      -1.953256     -3.156060      8.072920
  C      -1.914452     -4.623162      7.659491
  C      -3.193110     -5.264172      7.025417
  C      -3.312822     -6.737760      7.503483
  C      -3.408207     -6.886972      9.035678
  C      -4.170521     -5.725854      9.697387
  C      -5.188968     -5.158878      8.713858
  C      -4.513908     -4.571947      7.457689
  H       1.549108     -0.781939      3.587075
  H       1.625494     -0.094957      1.933726
  H       1.005490     -1.736966      2.180819
  H      -0.276511      0.811433      2.913340
  H      -0.583528     -0.946055      4.677685
  H      -2.003914     -0.191753      3.929490
  H      -0.784597     -2.923901      3.190458
  H      -2.146257     -2.638857      4.245638
  H      -1.041602     -3.256241      0.845373
  H      -1.095342     -1.503626      0.993683
  H      -1.686856     -2.035774     -1.269807
  H      -2.948638     -3.169305     -0.803535
  H      -4.046854     -1.095721     -1.410652
  H      -2.982357     -0.143407     -0.363738
  H      -5.196546     -0.532458      0.742609
  H      -4.957141     -2.281225      0.620011
  H      -4.341180     -1.345334      2.876355
  H      -3.112799     -0.335100      2.100727
  H     -10.447275     -5.970365      6.927914
  H     -10.504374     -5.589453      5.185869
  H     -10.814277     -7.248030      5.726384
  H      -8.585890     -7.532498      6.281335
  H      -8.132113     -5.289090      7.223596
  H      -6.872262     -6.057800      6.241988
  H      -7.228365     -3.643669      5.838739
  H      -8.858710     -3.930525      5.261553
  H      -8.611187     -6.205458      3.399195
  H      -9.280505     -4.628834      3.073738
  H      -8.895558     -5.548988      0.923812
  H      -7.301965     -6.168458      1.322335
  H      -7.647295     -3.821528     -0.066228
  H      -6.246174     -4.111602      0.967095
  H      -8.809702     -2.737861      1.924572
  H      -7.329760     -1.897559      1.473145
  H      -6.056781     -2.845359      3.231807
  H      -7.569431     -2.327773      3.983545
  H      -3.055675     -0.665050      8.076114
  H      -2.285081     -0.154564      6.554342
  H      -1.278432     -0.547729      7.980374
  H      -1.424986     -2.341016      6.285050
  H      -2.750167     -2.988675      8.815739
  H      -1.003145     -2.920327      8.594443
  H      -1.076624     -4.776599      6.959879
  H      -1.638448     -5.183498      8.564684
  H      -2.469931     -7.346137      7.148769
  H      -4.217113     -7.153979      7.030157
  H      -3.920216     -7.837602      9.251068
  H      -2.403864     -6.980862      9.475258
  H      -4.664867     -6.067950     10.618127
  H      -3.473468     -4.928718     10.001760
  H      -5.806940     -4.382436      9.189027
  H      -5.883116     -5.963489      8.422774
  H      -4.344393     -3.499761      7.610345
  H      -5.214316     -4.665439      6.613178
  N      -4.495065     -2.517196      5.197888
  H      -5.370621     -2.525844      5.728087
  H      -4.515855     -1.669927      4.623832
  H      -3.701828     -2.408430      5.890823
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380059423087
  N      -3.289631     -3.756357      2.379463
  C      -3.277096     -4.769852      1.317602
  C      -2.823729     -6.095562      1.896629
  N      -3.624421     -6.399842      3.110861
  C      -4.903031     -7.082961      2.777429
  C      -5.956234     -6.662177      3.787762
  N      -5.982177     -5.190365      3.851966
  Mo     -4.166467     -4.426056      4.061551
  N      -3.081041     -5.221238      5.534890
  C      -2.072478     -6.122715      4.950962
  C      -2.810968     -7.152849      4.106555
  H      -1.460707     -6.623883      5.714219
  H      -1.363450     -5.561200      4.317608
  H      -3.492911     -7.723253      4.749501
  H      -2.138818     -7.857372      3.587933
  H      -6.930458     -7.075746      3.499118
  H      -5.719945     -7.103669      4.773476
  H      -5.208652     -6.750534      1.776313
  H      -4.756861     -8.175985      2.752045
  H      -2.580843     -4.513706      0.512972
  H      -4.272367     -4.874721      0.844829
  H      -1.772248     -6.004181      2.201785
  H      -2.902164     -6.924331      1.172014
  C       1.026555     -0.720642      2.606512
  N      -0.328145     -0.184107      2.702369
  C      -1.144764     -0.842863      3.718353
  C      -1.642256     -2.246751      3.348675
  C      -2.600786     -2.439822      2.137986
  C      -1.727157     -2.394141      0.854950
  C      -2.441477     -2.239734     -0.496282
  C      -3.482600     -1.120851     -0.464897
  C      -4.425159     -1.319509      0.719894
  C      -3.639189     -1.300550      2.030375
  C     -10.201883     -6.358866      5.917506
  N      -8.789094     -6.690688      5.745390
  C      -7.882547     -5.633090      6.193388
  C      -7.852984     -4.383970      5.309819
  C      -7.314998     -4.505613      3.859369
  C      -8.359459     -5.224307      2.977288
  C      -7.982489     -5.319125      1.494411
  C      -7.343808     -4.015086      0.974153
  C      -7.712759     -2.844012      1.881981
  C      -7.136740     -3.059889      3.285984
  C      -2.188392     -0.828105      7.417136
  N      -2.182094     -2.222905      6.963056
  C      -1.953268     -3.157940      8.072879
  C      -1.914614     -4.624976      7.659038
  C      -3.193943     -5.264908      7.025156
  C      -3.316433     -6.737810      7.504421
  C      -3.411652     -6.885430      9.036739
  C      -4.170943     -5.721768      9.697456
  C      -5.188964     -5.153917      8.713919
  C      -4.513702     -4.570137      7.456368
  H       1.548018     -0.776685      3.585217
  H       1.621682     -0.092944      1.930374
  H       1.003492     -1.735033      2.181539
  H      -0.280130      0.813200      2.912009
  H      -0.584230     -0.943617      4.677556
  H      -2.005794     -0.190865      3.929863
  H      -0.784548     -2.922347      3.191706
  H      -2.147008     -2.637985      4.246226
  H      -1.040502     -3.256976      0.847601
  H      -1.093739     -1.504174      0.995571
  H      -1.682835     -2.036485     -1.268373
  H      -2.945590     -3.169560     -0.803495
  H      -4.042569     -1.095792     -1.412044
  H      -2.979037     -0.143681     -0.363880
  H      -5.194803     -0.532572      0.739915
  H      -4.955213     -2.281313      0.617415
  H      -4.342032     -1.345443      2.874459
  H      -3.112625     -0.335117      2.100361
  H     -10.444527     -5.975305      6.930626
  H     -10.503829     -5.592229      5.189131
  H     -10.812372     -7.251645      5.727907
  H      -8.583162     -7.535630      6.280196
  H      -8.129891     -5.292844      7.224236
  H      -6.870432     -6.060316      6.241125
  H      -7.226959     -3.646148      5.840452
  H      -8.857863     -3.932267      5.264103
  H      -8.611588     -6.205313      3.399115
  H      -9.280799     -4.628320      3.074897
  H      -8.896452     -5.546340      0.924204
  H      -7.303286     -6.167548      1.322070
  H      -7.646103     -3.819680     -0.064914
  H      -6.245762     -4.111077      0.969072
  H      -8.809015     -2.736439      1.925944
  H      -7.328467     -1.896570      1.475605
  H      -6.057088     -2.844743      3.234957
  H      -7.570676     -2.328560      3.985859
  H      -3.054456     -0.667000      8.075838
  H      -2.285176     -0.156744      6.553338
  H      -1.277296     -0.548987      7.978727
  H      -1.423620     -2.343347      6.285167
  H      -2.750749     -2.990200      8.814931
  H      -1.003488     -2.922363      8.595055
  H      -1.077452     -4.777753      6.958552
  H      -1.637920     -5.185988      8.563636
  H      -2.475095     -7.348382      7.149875
  H      -4.221941     -7.152212      7.031695
  H      -3.925989     -7.834535      9.253244
  H      -2.407321     -6.981284      9.475910
  H      -4.665528     -6.061643     10.618882
  H      -3.471884     -4.925889     10.000615
  H      -5.805100     -4.375676      9.188505
  H      -5.884873     -5.957686      8.424519
  H      -4.342813     -3.497866      7.606880
  H      -5.214414     -4.664314      6.612131
  N      -4.494068     -2.517672      5.197521
  H      -5.370375     -2.524073      5.726486
  H      -4.512444     -1.670938      4.622636
  H      -3.701770     -2.410042      5.891671
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380060137756
  N      -3.288940     -3.756281      2.379934
  C      -3.276571     -4.769904      1.318235
  C      -2.823411     -6.095648      1.897293
  N      -3.624522     -6.400057      3.111266
  C      -4.903135     -7.082899      2.777338
  C      -5.956567     -6.661959      3.787337
  N      -5.982125     -5.190136      3.851797
  Mo     -4.166286     -4.426199      4.061811
  N      -3.081400     -5.221619      5.534929
  C      -2.072944     -6.123703      4.951825
  C      -2.811451     -7.153468      4.106905
  H      -1.462272     -6.625326      5.715643
  H      -1.362875     -5.562737      4.319132
  H      -3.493584     -7.723891      4.749685
  H      -2.139439     -7.858013      3.588164
  H      -6.930819     -7.075186      3.498318
  H      -5.720800     -7.103757      4.773042
  H      -5.208283     -6.750512      1.776056
  H      -4.757120     -8.175945      2.751994
  H      -2.580285     -4.513948      0.513578
  H      -4.271813     -4.874818      0.845385
  H      -1.772025     -6.004382      2.202815
  H      -2.901746     -6.924273      1.172504
  C       1.025680     -0.717265      2.606142
  N      -0.329582     -0.181885      2.700833
  C      -1.145987     -0.840548      3.717178
  C      -1.642602     -2.245036      3.348482
  C      -2.600760     -2.439666      2.137590
  C      -1.726714     -2.394725      0.854748
  C      -2.440517     -2.241220     -0.496875
  C      -3.481660     -1.122300     -0.466571
  C      -4.424861     -1.320653      0.717753
  C      -3.639651     -1.300943      2.028745
  C     -10.200385     -6.360674      5.917735
  N      -8.787479     -6.691793      5.745154
  C      -7.881378     -5.633978      6.193583
  C      -7.852290     -4.384405      5.310620
  C      -7.314919     -4.505366      3.859896
  C      -8.359687     -5.223696      2.977872
  C      -7.982942     -5.318135      1.494870
  C      -7.343993     -4.014128      0.974907
  C      -7.712747     -2.843159      1.882927
  C      -7.137103     -3.059376      3.287055
  C      -2.186634     -0.829430      7.418908
  N      -2.180946     -2.224116      6.964364
  C      -1.952965     -3.159638      8.073996
  C      -1.915078     -4.626542      7.659436
  C      -3.195029     -5.265245      7.025167
  C      -3.319283     -6.738219      7.503904
  C      -3.414168     -6.886179      9.036106
  C      -4.171201     -5.721249      9.697261
  C      -5.189294     -5.152391      8.714337
  C      -4.514291     -4.569500      7.456256
  H       1.546936     -0.771406      3.585062
  H       1.620400     -0.089992      1.929247
  H       1.003656     -1.732289      2.182629
  H      -0.282468      0.815621      2.909797
  H      -0.585645     -0.940151      4.676592
  H      -2.007532     -0.188996      3.928024
  H      -0.784643     -2.920514      3.192431
  H      -2.147751     -2.635442      4.246142
  H      -1.040015     -3.257540      0.848238
  H      -1.093595     -1.504538      0.995011
  H      -1.681500     -2.038541     -1.268746
  H      -2.944595     -3.171200     -0.803685
  H      -4.041127     -1.097653     -1.414020
  H      -2.978107     -0.145119     -0.365627
  H      -5.194719     -0.533913      0.737115
  H      -4.954627     -2.282617      0.615176
  H      -4.343161     -1.345847      2.872300
  H      -3.113591     -0.335245      2.098583
  H     -10.442977     -5.977884      6.931159
  H     -10.502726     -5.593642      5.189934
  H     -10.810546     -7.253569      5.727628
  H      -8.581010     -7.536866      6.279558
  H      -8.128877     -5.294261      7.224558
  H      -6.869050     -6.060762      6.241121
  H      -7.225682     -3.647101      5.841332
  H      -8.857101     -3.932508      5.265613
  H      -8.611766     -6.204846      3.399417
  H      -9.280962     -4.627662      3.075825
  H      -8.897056     -5.544945      0.924747
  H      -7.303922     -6.166632      1.322214
  H      -7.646130     -3.818481     -0.064163
  H      -6.245973     -4.110298      0.969900
  H      -8.808973     -2.735271      1.926783
  H      -7.328121     -1.895750      1.476770
  H      -6.057587     -2.843620      3.236702
  H      -7.571829     -2.328629      3.987074
  H      -3.052378     -0.668359      8.078045
  H      -2.283722     -0.157806      6.555351
  H      -1.275199     -0.550675      7.980103
  H      -1.422398     -2.344797      6.286602
  H      -2.750612     -2.991570      8.815751
  H      -1.003243     -2.924734      8.596578
  H      -1.078219     -4.778997      6.958518
  H      -1.638350     -5.188309      8.563533
  H      -2.479197     -7.350015      7.148553
  H      -4.225795     -7.150741      7.031360
  H      -3.930076     -7.834410      9.252686
  H      -2.409816     -6.983890      9.474821
  H      -4.665571     -6.060156     10.619140
  H      -3.470506     -4.926484      9.999638
  H      -5.804703     -4.373718      9.189127
  H      -5.885862     -5.955820      8.425443
  H      -4.342909     -3.497235      7.606083
  H      -5.215394     -4.663739      6.612322
  N      -4.491935     -2.516648      5.196220
  H      -5.368766     -2.520212      5.724320
  H      -4.507839     -1.670599      4.620224
  H      -3.700206     -2.409885      5.891071
111
Coordinates from ORCA-job /scratch/magstr/orcajob__5661759-zKrs/orca E -5824.380061072662
  N      -3.288229     -3.756228      2.380580
  C      -3.275910     -4.769882      1.318890
  C      -2.823190     -6.095830      1.897744
  N      -3.624648     -6.400535      3.111436
  C      -4.903322     -7.082998      2.777048
  C      -5.956851     -6.662079      3.786908
  N      -5.982069     -5.190225      3.851838
  Mo     -4.165995     -4.426701      4.062194
  N      -3.081479     -5.222668      5.534902
  C      -2.073213     -6.125247      4.952236
  C      -2.811930     -7.154521      4.106903
  H      -1.463091     -6.627085      5.716305
  H      -1.362688     -5.564555      4.319777
  H      -3.494414     -7.724889      4.749393
  H      -2.140070     -7.859112      3.588055
  H      -6.931141     -7.074947      3.497598
  H      -5.721398     -7.104291      4.772504
  H      -5.208120     -6.750424      1.775720
  H      -4.757573     -8.176081      2.751607
  H      -2.579344     -4.514154      0.514432
  H      -4.271065     -4.874572      0.845774
  H      -1.771872     -6.004878      2.203595
  H      -2.901498     -6.924168      1.172623
  C       1.024567     -0.713995      2.605772
  N      -0.331146     -0.179578      2.699767
  C      -1.147231     -0.838254      3.716393
  C      -1.643017     -2.243324      3.348578
  C      -2.600824     -2.439272      2.137555
  C      -1.726395     -2.394446      0.854950
  C      -2.439693     -2.241301     -0.497013
  C      -3.481116     -1.122638     -0.467269
  C      -4.424884     -1.321210      0.716531
  C      -3.640311     -1.301122      2.027919
  C     -10.200140     -6.360469      5.917353
  N      -8.787167     -6.691599      5.745383
  C      -7.881304     -5.633670      6.194070
  C      -7.851990     -4.384189      5.310976
  C      -7.314957     -4.505471      3.860160
  C      -8.360022     -5.223912      2.978617
  C      -7.983443     -5.319019      1.495595
  C      -7.344372     -4.015331      0.975079
  C      -7.712897     -2.843931      1.882638
  C      -7.137357     -3.059640      3.286919
  C      -2.184718     -0.830938      7.420604
  N      -2.179339     -2.225449      6.965540
  C      -1.951358     -3.161504      8.074656
  C      -1.914223     -4.628095      7.659013
  C      -3.195022     -5.265742      7.025137
  C      -3.320897     -6.738554      7.504126
  C      -3.416189     -6.886432      9.036258
  C      -4.172295     -5.720823      9.697333
  C      -5.189409     -5.150902      8.714035
  C      -4.513520     -4.568529      7.456188
  H       1.545867     -0.766612      3.584738
  H       1.618798     -0.087044      1.928139
  H       1.003306     -1.729513      2.183414
  H      -0.284768      0.818104      2.908174
  H      -0.587106     -0.936846      4.676015
  H      -2.009277     -0.187193      3.926744
  H      -0.784792     -2.918602      3.193157
  H      -2.148212     -2.633074      4.246477
  H      -1.039522     -3.257132      0.848913
  H      -1.093542     -1.504095      0.995177
  H      -1.680380     -2.038583     -1.268584
  H      -2.943446     -3.171395     -0.803981
  H      -4.040067     -1.098051     -1.415020
  H      -2.977799     -0.145364     -0.365986
  H      -5.194904     -0.534617      0.735507
  H      -4.954473     -2.283236      0.613722
  H      -4.344225     -1.346226      2.871124
  H      -3.114861     -0.335099      2.097800
  H     -10.443251     -5.977879      6.930725
  H     -10.502005     -5.593255      5.189551
  H     -10.810234     -7.253299      5.726721
  H      -8.580804     -7.536582      6.279970
  H      -8.129211     -5.293800      7.224893
  H      -6.868951     -6.060336      6.242013
  H      -7.224812     -3.647220      5.841462
  H      -8.856603     -3.931845      5.266217
  H      -8.612239     -6.204854      3.400581
  H      -9.281167     -4.627639      3.076428
  H      -8.897613     -5.545965      0.925622
  H      -7.304516     -6.167654      1.323262
  H      -7.646590     -3.820092     -0.064048
  H      -6.246363     -4.111575      0.969961
  H      -8.809098     -2.735791      1.926481
  H      -7.328089     -1.896779      1.476055
  H      -6.057907     -2.843647      3.236682
  H      -7.572388     -2.328783      3.986646
  H      -3.050610     -0.669857      8.079527
  H      -2.281486     -0.159054      6.557214
  H      -1.273286     -0.552667      7.982024
  H      -1.421141     -2.346167      6.287420
  H      -2.748770     -2.993535      8.816702
  H      -1.001459     -2.927121      8.597157
  H      -1.077946     -4.780058      6.957285
  H      -1.636943     -5.190809      8.562314
  H      -2.481919     -7.351711      7.148583
  H      -4.228150     -7.149694      7.031738
  H      -3.933060     -7.834193      9.252688
  H      -2.412060     -6.985281      9.475239
  H      -4.667331     -6.059231     10.619027
  H      -3.470667     -4.926958      9.999846
  H      -5.804614     -4.371917      9.188561
  H      -5.886306     -5.953862      8.424667
  H      -4.341100     -3.496427      7.605983
  H      -5.214737     -4.661947      6.612249
  N      -4.489913     -2.516413      5.195877
  H      -5.367010     -2.517760      5.723571
  H      -4.504140     -1.670911      4.619040
  H      -3.698279     -2.410467      5.890906
