108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.559584509056
  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
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.605459456371
  N      -3.634753     -3.720990      1.916959
  C      -3.506743     -4.851504      1.019912
  C      -2.849632     -6.050801      1.722049
  N      -3.580238     -6.308189      2.969272
  C      -4.844077     -7.018268      2.712763
  C      -5.853845     -6.604215      3.782267
  N      -5.905226     -5.153604      3.831981
  Mo     -4.077662     -4.343748      3.858484
  N      -2.986045     -5.163077      5.392615
  C      -2.004339     -6.059128      4.820588
  C      -2.750494     -7.050761      3.927172
  H      -1.441385     -6.636687      5.564669
  H      -1.247681     -5.517003      4.218867
  H      -3.408446     -7.638447      4.576261
  H      -2.062297     -7.738428      3.409278
  H      -6.818129     -7.074069      3.557562
  H      -5.514626     -7.009721      4.756224
  H      -5.233206     -6.697342      1.742697
  H      -4.688607     -8.109062      2.687914
  H      -2.929781     -4.633330      0.113972
  H      -4.513121     -5.150910      0.683507
  H      -1.816652     -5.784007      1.977064
  H      -2.830309     -6.945191      1.073540
  C       1.230210     -1.722950      2.777388
  N      -0.050993     -1.051264      2.943980
  C      -0.985172     -1.770389      3.803379
  C      -1.699794     -2.935326      3.112581
  C      -2.607055     -2.673087      1.870354
  C      -1.708101     -2.593565      0.614201
  C      -2.425272     -2.169795     -0.672445
  C      -3.171451     -0.851910     -0.474159
  C      -4.116235     -0.991097      0.716322
  C      -3.321956     -1.306092      1.983068
  C     -10.440863     -5.845784      6.175064
  N      -9.171479     -6.410430      5.744269
  C      -8.007874     -5.620361      6.143510
  C      -7.765594     -4.352608      5.310405
  C      -7.232756     -4.517917      3.848889
  C      -8.313165     -5.254725      3.018672
  C      -8.028624     -5.333045      1.514937
  C      -7.474360     -4.004723      0.974573
  C      -7.839948     -2.865731      1.922050
  C      -7.106999     -3.074274      3.248417
  C      -3.605244     -0.767666      8.581045
  N      -3.023388     -1.658892      7.588016
  C      -2.208988     -2.729924      8.164335
  C      -1.891612     -3.762965      7.083851
  C      -2.916952     -4.930833      6.845815
  C      -2.427871     -6.184184      7.619914
  C      -2.577013     -6.069608      9.140081
  C      -4.015939     -5.742150      9.576589
  C      -4.924756     -5.603875      8.359695
  C      -4.359055     -4.603888      7.348677
  H       1.736402     -1.939259      3.736560
  H       1.885252     -1.094736      2.167348
  H       1.077880     -2.670624      2.251854
  H       0.109431     -0.125036      3.335605
  H      -0.460591     -2.177355      4.693247
  H      -1.732263     -1.053048      4.162005
  H      -0.954263     -3.689597      2.830324
  H      -2.397167     -3.377786      3.856945
  H      -1.183505     -3.546051      0.455370
  H      -0.947854     -1.840587      0.848326
  H      -1.682903     -2.071178     -1.475457
  H      -3.150585     -2.931504     -0.983412
  H      -3.730756     -0.596726     -1.382934
  H      -2.453242     -0.044208     -0.279399
  H      -4.689393     -0.066924      0.860557
  H      -4.823767     -1.809879      0.532464
  H      -4.009809     -1.340220      2.835327
  H      -2.579170     -0.516848      2.142313
  H     -10.486347     -5.652909      7.263868
  H     -10.613549     -4.898433      5.655446
  H     -11.247218     -6.534043      5.906084
  H      -9.080254     -7.347150      6.134069
  H      -8.102940     -5.303712      7.202928
  H      -7.124712     -6.261724      6.069560
  H      -7.023489     -3.755841      5.863461
  H      -8.694625     -3.772118      5.268988
  H      -8.501308     -6.249265      3.426763
  H      -9.242546     -4.695774      3.167436
  H      -8.969326     -5.579595      1.005934
  H      -7.327157     -6.147883      1.303125
  H      -7.851795     -3.813523     -0.037182
  H      -6.379761     -4.044998      0.926794
  H      -8.927942     -2.821733      2.063401
  H      -7.526392     -1.905676      1.494420
  H      -6.039796     -2.928981      3.056036
  H      -7.444167     -2.325724      3.973734
  H      -4.309484     -1.344652      9.191951
  H      -4.158402      0.024610      8.068751
  H      -2.859573     -0.303437      9.250806
  H      -2.429972     -1.117225      6.955861
  H      -2.774025     -3.179051      8.988221
  H      -1.267373     -2.335943      8.594540
  H      -1.800243     -3.222216      6.135128
  H      -0.909835     -4.208518      7.289165
  H      -1.365402     -6.362844      7.414731
  H      -2.984342     -7.056867      7.257005
  H      -2.255852     -7.020146      9.582037
  H      -1.885476     -5.301592      9.504252
  H      -4.404355     -6.524013     10.240007
  H      -4.034922     -4.803073     10.143524
  H      -5.914836     -5.259680      8.681149
  H      -5.061389     -6.583564      7.886526
  H      -4.402266     -3.608983      7.794081
  H      -4.986662     -4.613149      6.459034
  N      -4.809177     -2.907488      5.097075
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.645666860938
  N      -3.634335     -3.722731      1.920026
  C      -3.502502     -4.861002      1.015088
  C      -2.844197     -6.063573      1.710066
  N      -3.581257     -6.327498      2.963474
  C      -4.853599     -7.038466      2.705722
  C      -5.861557     -6.618017      3.773686
  N      -5.910155     -5.156474      3.819500
  Mo     -4.087032     -4.338681      3.856400
  N      -2.995379     -5.164028      5.384641
  C      -2.006665     -6.073972      4.814154
  C      -2.748906     -7.072651      3.928242
  H      -1.445002     -6.647602      5.562485
  H      -1.247602     -5.535214      4.211611
  H      -3.409875     -7.659976      4.578228
  H      -2.059676     -7.763761      3.412352
  H      -6.828772     -7.084270      3.547360
  H      -5.528991     -7.022717      4.751164
  H      -5.241346     -6.717155      1.732298
  H      -4.699514     -8.131215      2.681305
  H      -2.923760     -4.636330      0.109641
  H      -4.509642     -5.160093      0.673522
  H      -1.809748     -5.796674      1.968981
  H      -2.822063     -6.958586      1.059235
  C       1.244672     -1.700186      2.793390
  N      -0.040499     -1.028244      2.959339
  C      -0.978521     -1.754995      3.812191
  C      -1.689862     -2.918743      3.116522
  C      -2.599907     -2.664203      1.873759
  C      -1.707508     -2.594463      0.613341
  C      -2.431676     -2.174272     -0.673592
  C      -3.176593     -0.850895     -0.476546
  C      -4.116065     -0.982561      0.722592
  C      -3.316415     -1.295976      1.989141
  C     -10.441380     -5.824527      6.198399
  N      -9.174047     -6.400058      5.763798
  C      -8.004461     -5.599930      6.144438
  C      -7.770003     -4.341794      5.292821
  C      -7.247653     -4.513857      3.829771
  C      -8.317493     -5.264438      2.996537
  C      -8.030924     -5.346399      1.490997
  C      -7.491144     -4.011009      0.943180
  C      -7.873456     -2.871685      1.889978
  C      -7.137635     -3.064535      3.220357
  C      -3.610040     -0.780553      8.601198
  N      -3.020928     -1.665372      7.605425
  C      -2.199864     -2.736100      8.175374
  C      -1.886393     -3.764183      7.087282
  C      -2.917720     -4.929044      6.853804
  C      -2.425272     -6.187724      7.618890
  C      -2.558571     -6.076416      9.142968
  C      -3.994124     -5.744464      9.599168
  C      -4.916297     -5.598383      8.391467
  C      -4.358727     -4.596207      7.374244
  H       1.748969     -1.926057      3.755246
  H       1.907211     -1.067824      2.189245
  H       1.097712     -2.647717      2.257741
  H       0.114305     -0.103073      3.360117
  H      -0.458123     -2.167213      4.704211
  H      -1.730694     -1.039884      4.172247
  H      -0.943905     -3.677973      2.835323
  H      -2.384672     -3.357869      3.865225
  H      -1.183249     -3.551952      0.458764
  H      -0.941679     -1.840338      0.842278
  H      -1.691856     -2.082115     -1.483724
  H      -3.162403     -2.938652     -0.978528
  H      -3.741372     -0.596966     -1.386343
  H      -2.453301     -0.040691     -0.289279
  H      -4.690451     -0.055730      0.868137
  H      -4.828181     -1.802966      0.542648
  H      -4.000583     -1.328742      2.849961
  H      -2.569726     -0.504728      2.146433
  H     -10.478342     -5.613237      7.287710
  H     -10.620855     -4.880816      5.666250
  H     -11.256738     -6.514898      5.947396
  H      -9.081580     -7.333112      6.166980
  H      -8.090406     -5.266847      7.202023
  H      -7.118512     -6.244486      6.074680
  H      -7.020946     -3.732821      5.832739
  H      -8.703338     -3.760846      5.250938
  H      -8.499554     -6.260836      3.411182
  H      -9.254439     -4.711455      3.142785
  H      -8.970914     -5.605675      0.980815
  H      -7.320018     -6.158816      1.282042
  H      -7.870591     -3.828216     -0.072627
  H      -6.392572     -4.038294      0.893803
  H      -8.966087     -2.842035      2.029672
  H      -7.572825     -1.905031      1.459644
  H      -6.076070     -2.897544      3.023817
  H      -7.480641     -2.319077      3.949163
  H      -4.316104     -1.368316      9.207475
  H      -4.171160      0.012694      8.091300
  H      -2.870803     -0.309319      9.281213
  H      -2.430058     -1.120546      6.971036
  H      -2.762488     -3.191650      9.002295
  H      -1.255247     -2.342917      8.607959
  H      -1.799140     -3.217548      6.140207
  H      -0.900227     -4.214054      7.283603
  H      -1.362855     -6.369873      7.403197
  H      -2.989165     -7.060879      7.256809
  H      -2.233454     -7.031264      9.579669
  H      -1.857461     -5.309662      9.502529
  H      -4.377990     -6.528359     10.268374
  H      -4.003441     -4.804131     10.170865
  H      -5.905023     -5.250713      8.724645
  H      -5.062428     -6.580343      7.916456
  H      -4.392802     -3.597977      7.819547
  H      -4.999613     -4.597129      6.494212
  N      -4.752834     -2.957601      4.975326
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.674974468235
  N      -3.632152     -3.722067      1.931290
  C      -3.498474     -4.864495      1.020671
  C      -2.842474     -6.074467      1.705018
  N      -3.583309     -6.348255      2.958932
  C      -4.860922     -7.055612      2.699286
  C      -5.867397     -6.629686      3.766457
  N      -5.913902     -5.162024      3.812228
  Mo     -4.095620     -4.334466      3.860791
  N      -3.004215     -5.171261      5.376984
  C      -2.012431     -6.091496      4.808080
  C      -2.751345     -7.095669      3.926668
  H      -1.452509     -6.660894      5.560604
  H      -1.251878     -5.554936      4.206082
  H      -3.415294     -7.682962      4.575123
  H      -2.061520     -7.788545      3.412293
  H      -6.837132     -7.090245      3.537979
  H      -5.541755     -7.034722      4.745890
  H      -5.245859     -6.732014      1.724253
  H      -4.709646     -8.149515      2.673388
  H      -2.918232     -4.632022      0.117555
  H      -4.505679     -5.159592      0.674029
  H      -1.807548     -5.810299      1.968778
  H      -2.819181     -6.966892      1.049599
  C       1.253512     -1.680650      2.802287
  N      -0.032413     -1.008520      2.968336
  C      -0.969969     -1.739003      3.821261
  C      -1.678731     -2.904212      3.126386
  C      -2.593749     -2.656588      1.884888
  C      -1.710323     -2.596041      0.619557
  C      -2.442968     -2.179569     -0.664926
  C      -3.185987     -0.853038     -0.468137
  C      -4.117770     -0.977186      0.739251
  C      -3.311526     -1.288917      2.002734
  C     -10.434114     -5.801405      6.212193
  N      -9.171563     -6.387219      5.773514
  C      -7.996696     -5.585560      6.143357
  C      -7.768015     -4.334485      5.281413
  C      -7.255411     -4.512082      3.818422
  C      -8.318496     -5.270704      2.985404
  C      -8.030283     -5.355899      1.479598
  C      -7.498526     -4.017827      0.925791
  C      -7.889829     -2.878074      1.870197
  C      -7.152724     -3.061430      3.202304
  C      -3.612672     -0.784275      8.609368
  N      -3.024012     -1.664630      7.609515
  C      -2.198773     -2.735921      8.172938
  C      -1.890858     -3.765925      7.083099
  C      -2.923940     -4.930338      6.853840
  C      -2.425099     -6.187919      7.614425
  C      -2.547974     -6.074804      9.140059
  C      -3.982498     -5.744360      9.607097
  C      -4.913207     -5.600333      8.404744
  C      -4.364311     -4.597946      7.381988
  H       1.758101     -1.910907      3.764498
  H       1.919613     -1.048184      2.199746
  H       1.108888     -2.628201      2.262980
  H       0.119373     -0.083808      3.372311
  H      -0.450910     -2.151982      4.714516
  H      -1.724848     -1.025809      4.182402
  H      -0.934200     -3.667572      2.846651
  H      -2.368956     -3.339494      3.882436
  H      -1.187494     -3.556289      0.468359
  H      -0.939863     -1.841965      0.841216
  H      -1.708468     -2.093407     -1.481986
  H      -3.177726     -2.945049     -0.962101
  H      -3.756529     -0.601015     -1.376299
  H      -2.459040     -0.041951     -0.289917
  H      -4.692212     -0.049169      0.886038
  H      -4.833425     -1.797663      0.565165
  H      -3.989054     -1.320085      2.870626
  H      -2.562455     -0.497158      2.156364
  H     -10.464132     -5.579958      7.301109
  H     -10.615304     -4.859446      5.674582
  H     -11.257376     -6.488659      5.972574
  H      -9.081519     -7.317951      6.183277
  H      -8.074257     -5.243854      7.199613
  H      -7.111248     -6.233540      6.075509
  H      -7.014556     -3.718912      5.809714
  H      -8.702367     -3.751870      5.241424
  H      -8.498838     -6.266896      3.404600
  H      -9.258937     -4.720626      3.130847
  H      -8.969299     -5.622892      0.969336
  H      -7.315061     -6.166918      1.272921
  H      -7.878269     -3.841082     -0.092058
  H      -6.398410     -4.038260      0.875141
  H      -8.984252     -2.855987      2.008229
  H      -7.596882     -1.908431      1.438188
  H      -6.094283     -2.880468      3.002425
  H      -7.497022     -2.317905      3.933555
  H      -4.318586     -1.377014      9.214018
  H      -4.179329      0.010159      8.104450
  H      -2.876434     -0.310310      9.293967
  H      -2.437679     -1.119403      6.971151
  H      -2.758228     -3.191866      9.003629
  H      -1.250988     -2.344849      8.603686
  H      -1.806572     -3.218456      6.135704
  H      -0.902889     -4.217498      7.274772
  H      -1.363070     -6.368780      7.391862
  H      -2.989635     -7.063903      7.255714
  H      -2.216368     -7.028940      9.576051
  H      -1.844165     -5.306060      9.494294
  H      -4.359775     -6.528201     10.281977
  H      -3.989569     -4.802308     10.178537
  H      -5.902105     -5.253884      8.742976
  H      -5.061412     -6.584771      7.932075
  H      -4.396397     -3.596543      7.822924
  H      -5.014226     -4.596823      6.507392
  N      -4.692763     -3.016207      4.862793
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.688148003623
  N      -3.618419     -3.723116      1.951279
  C      -3.485699     -4.865840      1.034930
  C      -2.841325     -6.092324      1.700788
  N      -3.586537     -6.385763      2.948596
  C      -4.870074     -7.079867      2.683435
  C      -5.874782     -6.644905      3.748827
  N      -5.918623     -5.174028      3.800984
  Mo     -4.104516     -4.333040      3.870024
  N      -3.014280     -5.195112      5.365284
  C      -2.024589     -6.127106      4.797686
  C      -2.759464     -7.135816      3.918370
  H      -1.467657     -6.690415      5.555790
  H      -1.261259     -5.594340      4.196893
  H      -3.427780     -7.723164      4.562986
  H      -2.068898     -7.829978      3.405232
  H      -6.848713     -7.093769      3.516235
  H      -5.559997     -7.054543      4.729293
  H      -5.247748     -6.750509      1.706825
  H      -4.727819     -8.175653      2.653975
  H      -2.901680     -4.622326      0.137352
  H      -4.492832     -5.149047      0.678187
  H      -1.805974     -5.838084      1.974733
  H      -2.818727     -6.976219      1.033283
  C       1.265855     -1.654718      2.806589
  N      -0.019292     -0.983152      2.975952
  C      -0.951563     -1.716214      3.835012
  C      -1.656127     -2.886829      3.145882
  C      -2.582013     -2.648121      1.908553
  C      -1.713936     -2.593886      0.634617
  C      -2.462260     -2.181406     -0.642339
  C      -3.207606     -0.856204     -0.441403
  C      -4.125546     -0.974641      0.777695
  C      -3.307314     -1.285457      2.033267
  C     -10.416505     -5.773718      6.227201
  N      -9.162453     -6.372295      5.781409
  C      -7.979643     -5.575869      6.140654
  C      -7.757349     -4.330565      5.272144
  C      -7.259882     -4.513668      3.807919
  C      -8.319825     -5.278726      2.979920
  C      -8.032640     -5.367314      1.473885
  C      -7.506347     -4.029309      0.911958
  C      -7.899400     -2.887669      1.852495
  C      -7.159623     -3.065007      3.183844
  C      -3.608618     -0.784694      8.613268
  N      -3.029546     -1.660038      7.603902
  C      -2.199965     -2.734158      8.154720
  C      -1.901956     -3.772302      7.067171
  C      -2.935361     -4.937759      6.843389
  C      -2.429444     -6.185630      7.611344
  C      -2.547622     -6.054012      9.136201
  C      -3.984012     -5.724276      9.603836
  C      -4.918748     -5.598250      8.401829
  C      -4.376500     -4.605815      7.366688
  H       1.773853     -1.888031      3.766950
  H       1.932698     -1.023717      2.202491
  H       1.121570     -2.602173      2.265964
  H       0.131131     -0.058152      3.379810
  H      -0.431343     -2.125592      4.729605
  H      -1.709337     -1.006322      4.197787
  H      -0.914772     -3.655222      2.868966
  H      -2.337118     -3.317450      3.915192
  H      -1.190393     -3.554117      0.484222
  H      -0.939627     -1.839132      0.845754
  H      -1.738666     -2.098499     -1.469853
  H      -3.198803     -2.949664     -0.928880
  H      -3.787743     -0.606974     -1.344623
  H      -2.479538     -0.042502     -0.276008
  H      -4.701921     -0.047862      0.928098
  H      -4.844141     -1.795414      0.612501
  H      -3.971875     -1.318560      2.911423
  H      -2.559116     -0.491123      2.182184
  H     -10.436889     -5.544490      7.315302
  H     -10.597110     -4.832579      5.687049
  H     -11.249516     -6.453820      5.998874
  H      -9.078248     -7.301700      6.194900
  H      -8.044014     -5.229895      7.196718
  H      -7.097394     -6.228961      6.071315
  H      -6.999050     -3.710783      5.786062
  H      -8.690081     -3.743322      5.239365
  H      -8.503112     -6.272766      3.404116
  H      -9.261201     -4.729134      3.127826
  H      -8.971713     -5.640383      0.966154
  H      -7.316813     -6.178259      1.267395
  H      -7.886929     -3.858655     -0.106860
  H      -6.405644     -4.046665      0.857049
  H      -8.994178     -2.867894      1.990743
  H      -7.612129     -1.916792      1.418383
  H      -6.103792     -2.871236      2.979722
  H      -7.499683     -2.321678      3.917809
  H      -4.312385     -1.378727      9.219931
  H      -4.181098      0.013152      8.119182
  H      -2.870224     -0.312763      9.298117
  H      -2.453975     -1.115464      6.956436
  H      -2.753539     -3.186110      8.992261
  H      -1.246869     -2.348650      8.579642
  H      -1.818509     -3.228751      6.117252
  H      -0.913747     -4.224695      7.257592
  H      -1.367534     -6.364553      7.387212
  H      -2.990016     -7.069243      7.263849
  H      -2.207707     -7.000248      9.583745
  H      -1.845160     -5.278363      9.479418
  H      -4.354439     -6.500382     10.291662
  H      -3.994198     -4.774921     10.163970
  H      -5.910546     -5.253819      8.735355
  H      -5.063310     -6.589795      7.942313
  H      -4.411357     -3.596539      7.791311
  H      -5.032602     -4.609635      6.494130
  N      -4.636317     -3.040332      4.769370
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.697503761039
  N      -3.587219     -3.734137      1.972164
  C      -3.455710     -4.870497      1.049088
  C      -2.834326     -6.116278      1.697242
  N      -3.590514     -6.431901      2.931432
  C      -4.879761     -7.104808      2.653447
  C      -5.885765     -6.658678      3.712510
  N      -5.924368     -5.187913      3.774658
  Mo     -4.112390     -4.339822      3.875296
  N      -3.032526     -5.234544      5.352319
  C      -2.046693     -6.175471      4.788890
  C      -2.775439     -7.184703      3.906532
  H      -1.495357     -6.732686      5.554745
  H      -1.277611     -5.647446      4.191926
  H      -3.451136     -7.771626      4.543930
  H      -2.082723     -7.879839      3.396737
  H      -6.864210     -7.092462      3.472510
  H      -5.586372     -7.076514      4.693807
  H      -5.242905     -6.768554      1.673411
  H      -4.752723     -8.202805      2.621404
  H      -2.862355     -4.617516      0.160747
  H      -4.461635     -5.135540      0.675505
  H      -1.799404     -5.879366      1.988687
  H      -2.812269     -6.987164      1.012686
  C       1.279096     -1.632671      2.812071
  N      -0.003837     -0.960883      2.988510
  C      -0.929177     -1.695786      3.855283
  C      -1.627435     -2.873743      3.173046
  C      -2.565456     -2.642485      1.941416
  C      -1.713097     -2.578859      0.658901
  C      -2.480770     -2.170205     -0.607307
  C      -3.242761     -0.856984     -0.395375
  C      -4.145198     -0.983287      0.834327
  C      -3.312479     -1.293690      2.079428
  C     -10.383755     -5.739784      6.248971
  N      -9.140218     -6.351498      5.793515
  C      -7.948266     -5.561037      6.133880
  C      -7.735676     -4.322305      5.257121
  C      -7.261128     -4.515020      3.789470
  C      -8.326401     -5.284989      2.975929
  C      -8.047471     -5.382985      1.468983
  C      -7.522440     -4.050599      0.891705
  C      -7.904578     -2.901153      1.824971
  C      -7.158229     -3.073524      3.152587
  C      -3.601815     -0.790251      8.618905
  N      -3.045736     -1.660923      7.593282
  C      -2.202913     -2.734891      8.121228
  C      -1.922093     -3.781199      7.035165
  C      -2.953441     -4.950840      6.824808
  C      -2.437120     -6.181609      7.610344
  C      -2.547412     -6.015823      9.132570
  C      -3.984701     -5.683614      9.599885
  C      -4.926188     -5.590236      8.399718
  C      -4.394240     -4.618793      7.341098
  H       1.791133     -1.871964      3.768836
  H       1.945502     -1.002141      2.207231
  H       1.132437     -2.577701      2.268097
  H       0.148554     -0.036085      3.391717
  H      -0.407186     -2.098917      4.751720
  H      -1.690409     -0.990172      4.219035
  H      -0.889184     -3.646431      2.899879
  H      -2.297781     -3.302693      3.955948
  H      -1.180082     -3.532516      0.503265
  H      -0.941738     -1.818587      0.863518
  H      -1.770025     -2.078358     -1.444746
  H      -3.209957     -2.947340     -0.887777
  H      -3.834044     -0.611759     -1.292179
  H      -2.522915     -0.034099     -0.239224
  H      -4.730261     -0.063383      0.992361
  H      -4.861248     -1.807978      0.674932
  H      -3.961778     -1.339753      2.967739
  H      -2.574144     -0.490093      2.228272
  H     -10.389138     -5.497780      7.334436
  H     -10.566652     -4.803069      5.702306
  H     -11.225463     -6.414869      6.039034
  H      -9.059657     -7.277763      6.213859
  H      -7.993018     -5.210733      7.189546
  H      -7.070352     -6.219154      6.058773
  H      -6.970338     -3.698946      5.751990
  H      -8.664705     -3.728353      5.236427
  H      -8.517964     -6.273358      3.409442
  H      -9.264574     -4.730456      3.128805
  H      -8.989682     -5.659972      0.969389
  H      -7.336440     -6.197535      1.261617
  H      -7.907245     -3.888217     -0.126642
  H      -6.421993     -4.071140      0.826964
  H      -8.998339     -2.875035      1.968184
  H      -7.618713     -1.933035      1.384164
  H      -6.103747     -2.873030      2.943197
  H      -7.487473     -2.325108      3.886501
  H      -4.294649     -1.383376      9.238193
  H      -4.185294      0.010364      8.142579
  H      -2.851084     -0.321560      9.292224
  H      -2.494901     -1.116314      6.926367
  H      -2.738986     -3.183325      8.971949
  H      -1.241494     -2.352791      8.529838
  H      -1.846175     -3.243224      6.081479
  H      -0.931811     -4.231081      7.218430
  H      -1.376163     -6.360029      7.383315
  H      -2.993602     -7.076032      7.285184
  H      -2.196876     -6.947822      9.601127
  H      -1.846949     -5.229748      9.455005
  H      -4.345684     -6.443782     10.309677
  H      -3.998102     -4.721605     10.137763
  H      -5.921198     -5.248110      8.725822
  H      -5.064976     -6.593303      7.964549
  H      -4.433346     -3.597756      7.738046
  H      -5.058272     -4.635703      6.472190
  N      -4.612284     -3.003363      4.730381
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.708596009026
  N      -3.564736     -3.744072      2.008632
  C      -3.438814     -4.870189      1.074597
  C      -2.834785     -6.133658      1.697331
  N      -3.595891     -6.476321      2.916485
  C      -4.891054     -7.125464      2.634241
  C      -5.895345     -6.671878      3.693105
  N      -5.931131     -5.202913      3.764700
  Mo     -4.124313     -4.345687      3.892175
  N      -3.042294     -5.272917      5.339863
  C      -2.063306     -6.220305      4.778238
  C      -2.789252     -7.228870      3.893715
  H      -1.515571     -6.771212      5.551893
  H      -1.290213     -5.696348      4.182470
  H      -3.470229     -7.816387      4.525143
  H      -2.093994     -7.924300      3.387121
  H      -6.878513     -7.091791      3.447782
  H      -5.606704     -7.099274      4.673453
  H      -5.245826     -6.781638      1.653202
  H      -4.781925     -8.225560      2.597949
  H      -2.840012     -4.606169      0.193172
  H      -4.445580     -5.117999      0.689176
  H      -1.799679     -5.912647      2.001511
  H      -2.814205     -6.986685      0.990349
  C       1.286703     -1.592698      2.800318
  N       0.002701     -0.927524      2.987564
  C      -0.908193     -1.665733      3.867209
  C      -1.601797     -2.857105      3.203735
  C      -2.553929     -2.638184      1.981892
  C      -1.717993     -2.570754      0.688964
  C      -2.504479     -2.168727     -0.566720
  C      -3.275771     -0.863780     -0.347333
  C      -4.161283     -0.990849      0.893383
  C      -3.314016     -1.298729      2.127444
  C     -10.380688     -5.709990      6.256343
  N      -9.140351     -6.329730      5.804185
  C      -7.945110     -5.540369      6.130915
  C      -7.732282     -4.310553      5.244212
  C      -7.264887     -4.517352      3.777881
  C      -8.331669     -5.288526      2.968730
  C      -8.044887     -5.399780      1.464834
  C      -7.508899     -4.077168      0.877330
  C      -7.887472     -2.917368      1.797152
  C      -7.149473     -3.085622      3.128699
  C      -3.595179     -0.800714      8.605157
  N      -3.057679     -1.670272      7.570668
  C      -2.205256     -2.739911      8.084980
  C      -1.933198     -3.793495      7.004388
  C      -2.960310     -4.967265      6.807043
  C      -2.439240     -6.187846      7.606549
  C      -2.542314     -5.998623      9.126680
  C      -3.977531     -5.657009      9.594738
  C      -4.925560     -5.580854      8.398698
  C      -4.397170     -4.629067      7.322130
  H       1.808621     -1.831360      3.751907
  H       1.945992     -0.960396      2.189599
  H       1.140561     -2.538115      2.256873
  H       0.153964     -0.000745      3.387242
  H      -0.377203     -2.056541      4.763965
  H      -1.672947     -0.965218      4.232979
  H      -0.866045     -3.633026      2.933313
  H      -2.252514     -3.279563      4.005895
  H      -1.177986     -3.519437      0.530676
  H      -0.947633     -1.806246      0.882788
  H      -1.807335     -2.072995     -1.414893
  H      -3.229520     -2.953199     -0.837760
  H      -3.878300     -0.623059     -1.237738
  H      -2.560541     -0.034263     -0.203463
  H      -4.750367     -0.074572      1.056127
  H      -4.878284     -1.816772      0.743832
  H      -3.946258     -1.349462      3.026714
  H      -2.580403     -0.489257      2.270449
  H     -10.381108     -5.451275      7.337877
  H     -10.566788     -4.781037      5.697765
  H     -11.224966     -6.385964      6.060499
  H      -9.060637     -7.250694      6.236710
  H      -7.980880     -5.182582      7.184525
  H      -7.070665     -6.203423      6.059843
  H      -6.963975     -3.682788      5.727461
  H      -8.656660     -3.709087      5.224610
  H      -8.538106     -6.270026      3.410426
  H      -9.267163     -4.726376      3.115200
  H      -8.985520     -5.677449      0.962434
  H      -7.338746     -6.220754      1.266698
  H      -7.885379     -3.923499     -0.145394
  H      -6.407849     -4.106010      0.816410
  H      -8.981880     -2.881377      1.933220
  H      -7.594700     -1.953606      1.351613
  H      -6.093482     -2.884258      2.925072
  H      -7.472965     -2.329437      3.857975
  H      -4.277011     -1.390984      9.239016
  H      -4.188891     -0.000691      8.140588
  H      -2.833970     -0.330850      9.265592
  H      -2.529429     -1.126622      6.884875
  H      -2.728563     -3.183471      8.946410
  H      -1.237821     -2.358757      8.480461
  H      -1.862970     -3.260813      6.047446
  H      -0.940463     -4.238206      7.184194
  H      -1.379844     -6.370267      7.375572
  H      -2.996073     -7.088298      7.299220
  H      -2.188431     -6.921776      9.610162
  H      -1.839197     -5.209543      9.434380
  H      -4.335038     -6.403392     10.320433
  H      -3.986882     -4.686350     10.117018
  H      -5.919959     -5.234857      8.721728
  H      -5.068654     -6.591180      7.981027
  H      -4.431293     -3.597815      7.696275
  H      -5.069723     -4.651758      6.459840
  N      -4.586341     -2.948644      4.705083
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.712591560151
  N      -3.546943     -3.759209      2.040824
  C      -3.425396     -4.873712      1.097985
  C      -2.836428     -6.151633      1.695186
  N      -3.601144     -6.520545      2.898457
  C      -4.900459     -7.147219      2.613129
  C      -5.901634     -6.684954      3.671179
  N      -5.934004     -5.219751      3.746785
  Mo     -4.133004     -4.359718      3.901783
  N      -3.053823     -5.315176      5.321593
  C      -2.078889     -6.261355      4.759595
  C      -2.800705     -7.271465      3.875847
  H      -1.529892     -6.803688      5.539219
  H      -1.306230     -5.737457      4.162753
  H      -3.484467     -7.860632      4.502942
  H      -2.102488     -7.965597      3.370933
  H      -6.889371     -7.091778      3.422112
  H      -5.623091     -7.118903      4.651568
  H      -5.247364     -6.797405      1.630795
  H      -4.808234     -8.249031      2.574134
  H      -2.821849     -4.598320      0.223214
  H      -4.432560     -5.106040      0.701555
  H      -1.801526     -5.945030      2.011146
  H      -2.816167     -6.987051      0.967236
  C       1.286254     -1.574059      2.805367
  N       0.002542     -0.913924      3.006490
  C      -0.897153     -1.660085      3.891347
  C      -1.586743     -2.858179      3.235853
  C      -2.550595     -2.640415      2.025515
  C      -1.731615     -2.559137      0.722921
  C      -2.538207     -2.154997     -0.518154
  C      -3.320255     -0.861274     -0.280613
  C      -4.187787     -0.999032      0.970665
  C      -3.325210     -1.313140      2.190633
  C     -10.354815     -5.655003      6.285111
  N      -9.118808     -6.285487      5.837022
  C      -7.920299     -5.491382      6.133529
  C      -7.713301     -4.280255      5.222261
  C      -7.259066     -4.515591      3.757621
  C      -8.333547     -5.285792      2.959095
  C      -8.041062     -5.422085      1.458832
  C      -7.484810     -4.117586      0.851562
  C      -7.848129     -2.938375      1.750538
  C      -7.118909     -3.100261      3.086407
  C      -3.620549     -0.820973      8.592672
  N      -3.103289     -1.684619      7.544887
  C      -2.224064     -2.739437      8.037348
  C      -1.957158     -3.796220      6.959511
  C      -2.969621     -4.983505      6.780644
  C      -2.431929     -6.187049      7.596205
  C      -2.527025     -5.970547      9.113351
  C      -3.962583     -5.630593      9.583208
  C      -4.919760     -5.583629      8.392966
  C      -4.404656     -4.650722      7.295036
  H       1.815562     -1.821300      3.750706
  H       1.941102     -0.936457      2.195375
  H       1.139267     -2.514905      2.254214
  H       0.154237      0.011342      3.410218
  H      -0.359998     -2.046436      4.786495
  H      -1.664716     -0.965931      4.262912
  H      -0.854714     -3.636809      2.963513
  H      -2.218592     -3.278447      4.051650
  H      -1.184484     -3.501331      0.554168
  H      -0.962619     -1.791519      0.911430
  H      -1.855695     -2.048151     -1.376660
  H      -3.258194     -2.945663     -0.785298
  H      -3.934838     -0.619185     -1.162281
  H      -2.610848     -0.025239     -0.143318
  H      -4.781380     -0.088123      1.145437
  H      -4.905314     -1.825784      0.825575
  H      -3.939708     -1.377378      3.100328
  H      -2.597748     -0.497752      2.334743
  H     -10.344543     -5.365991      7.358834
  H     -10.549717     -4.741706      5.704232
  H     -11.201025     -6.335913      6.116967
  H      -9.034987     -7.195169      6.292745
  H      -7.941754     -5.114189      7.180857
  H      -7.048573     -6.158591      6.069643
  H      -6.940048     -3.642904      5.683308
  H      -8.633084     -3.671534      5.201613
  H      -8.561594     -6.255498      3.415339
  H      -9.262095     -4.708512      3.096174
  H      -8.982608     -5.696931      0.956317
  H      -7.346269     -6.255885      1.274785
  H      -7.853807     -3.976638     -0.175664
  H      -6.383499     -4.163793      0.792381
  H      -8.942497     -2.881588      1.880130
  H      -7.540263     -1.984793      1.293616
  H      -6.059130     -2.910293      2.887006
  H      -7.428504     -2.328384      3.806029
  H      -4.276799     -1.415348      9.249153
  H      -4.238507     -0.029189      8.145860
  H      -2.847319     -0.340231      9.230776
  H      -2.611919     -1.136968      6.835027
  H      -2.721362     -3.184643      8.913514
  H      -1.252245     -2.347695      8.411589
  H      -1.904047     -3.267401      5.999433
  H      -0.956584     -4.226148      7.128709
  H      -1.373038     -6.365498      7.359809
  H      -2.982071     -7.098702      7.310616
  H      -2.160759     -6.879810      9.613854
  H      -1.827826     -5.171598      9.402594
  H      -4.308892     -6.363452     10.327618
  H      -3.975613     -4.649903     10.086455
  H      -5.916046     -5.241399      8.713345
  H      -5.059260     -6.603489      7.996316
  H      -4.442865     -3.608858      7.642773
  H      -5.085789     -4.687628      6.440006
  N      -4.557372     -2.901661      4.676074
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.713880522737
  N      -3.540373     -3.762981      2.036908
  C      -3.416566     -4.876838      1.094909
  C      -2.830098     -6.153862      1.694545
  N      -3.598568     -6.523180      2.894690
  C      -4.897603     -7.148971      2.608389
  C      -5.900791     -6.682941      3.662858
  N      -5.934705     -5.218305      3.730727
  Mo     -4.135551     -4.358493      3.893659
  N      -3.061701     -5.312195      5.317471
  C      -2.083407     -6.256459      4.760680
  C      -2.800885     -7.269478      3.877221
  H      -1.536027     -6.795796      5.543635
  H      -1.309693     -5.732298      4.165368
  H      -3.486198     -7.857810      4.503438
  H      -2.099660     -7.964279      3.377288
  H      -6.888049     -7.091701      3.414420
  H      -5.623271     -7.112188      4.645636
  H      -5.241895     -6.802593      1.623927
  H      -4.807167     -8.251148      2.573664
  H      -2.810519     -4.602349      0.221579
  H      -4.422711     -5.109099      0.695731
  H      -1.796185     -5.947697      2.013980
  H      -2.807185     -6.988469      0.965642
  C       1.283621     -1.575485      2.795511
  N       0.002357     -0.911485      2.999795
  C      -0.897749     -1.655490      3.886119
  C      -1.588465     -2.854639      3.233457
  C      -2.551943     -2.637853      2.023310
  C      -1.732237     -2.549667      0.721463
  C      -2.540027     -2.148168     -0.519624
  C      -3.330187     -0.859661     -0.281198
  C      -4.197517     -1.003168      0.969556
  C      -3.334373     -1.315323      2.189562
  C     -10.325150     -5.653939      6.299269
  N      -9.084029     -6.276578      5.854301
  C      -7.893430     -5.464394      6.133168
  C      -7.706091     -4.263262      5.204819
  C      -7.259606     -4.513498      3.740455
  C      -8.337859     -5.292447      2.955815
  C      -8.051276     -5.446428      1.456156
  C      -7.497010     -4.149287      0.831337
  C      -7.856061     -2.959149      1.717558
  C      -7.123049     -3.105811      3.053121
  C      -3.578475     -0.839141      8.681390
  N      -3.097089     -1.692875      7.608860
  C      -2.209538     -2.757791      8.062487
  C      -1.964203     -3.794177      6.959820
  C      -2.981677     -4.976339      6.776058
  C      -2.452773     -6.182196      7.594238
  C      -2.552813     -5.965803      9.111069
  C      -3.988279     -5.618278      9.575361
  C      -4.940948     -5.566663      8.381776
  C      -4.417221     -4.637240      7.285010
  H       1.813290     -1.826804      3.739601
  H       1.939925     -0.938687      2.186180
  H       1.132791     -2.514570      2.242303
  H       0.157957      0.013165      3.403491
  H      -0.360614     -2.040369      4.781970
  H      -1.664792     -0.960224      4.256675
  H      -0.856716     -3.633839      2.961800
  H      -2.218431     -3.275176      4.050703
  H      -1.179453     -3.488435      0.551768
  H      -0.967472     -1.778308      0.911838
  H      -1.857529     -2.035927     -1.377496
  H      -3.254871     -2.942831     -0.788899
  H      -3.945543     -0.620316     -1.163134
  H      -2.626023     -0.019292     -0.142992
  H      -4.794815     -0.094826      1.145264
  H      -4.912287     -1.832189      0.822986
  H      -3.948507     -1.384053      3.099134
  H      -2.611413     -0.496233      2.335515
  H     -10.312311     -5.347174      7.368057
  H     -10.534601     -4.752732      5.704639
  H     -11.163873     -6.347820      6.147263
  H      -8.987000     -7.178043      6.323501
  H      -7.912699     -5.074011      7.175763
  H      -7.014259     -6.122247      6.072705
  H      -6.936058     -3.612010      5.651920
  H      -8.631856     -3.663650      5.183248
  H      -8.565120     -6.256423      3.424752
  H      -9.265509     -4.712879      3.089578
  H      -8.994676     -5.727254      0.960393
  H      -7.357303     -6.282474      1.279257
  H      -7.869813     -4.020588     -0.196167
  H      -6.395988     -4.196598      0.768145
  H      -8.950023     -2.899634      1.849782
  H      -7.548935     -2.011200      1.248520
  H      -6.064058     -2.916219      2.849720
  H      -7.431474     -2.326197      3.764966
  H      -4.218592     -1.437540      9.350057
  H      -4.204346     -0.038377      8.262371
  H      -2.783942     -0.370542      9.302245
  H      -2.624925     -1.139090      6.890942
  H      -2.688714     -3.219102      8.940484
  H      -1.229737     -2.374144      8.424371
  H      -1.923865     -3.247865      6.009090
  H      -0.962154     -4.229513      7.105180
  H      -1.393939     -6.366086      7.361476
  H      -3.006411     -7.091202      7.306824
  H      -2.193422     -6.877120      9.612880
  H      -1.850363     -5.170859      9.403591
  H      -4.341158     -6.348939     10.318902
  H      -3.998009     -4.637366     10.078350
  H      -5.936648     -5.219301      8.698485
  H      -5.084804     -6.585978      7.985059
  H      -4.452044     -3.594696      7.631033
  H      -5.095659     -4.671305      6.427731
  N      -4.558109     -2.895564      4.656632
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.715244867065
  N      -3.537768     -3.765462      2.045814
  C      -3.414276     -4.873137      1.098367
  C      -2.832526     -6.153103      1.694168
  N      -3.605499     -6.528289      2.888813
  C      -4.904862     -7.150037      2.598559
  C      -5.910096     -6.682759      3.650158
  N      -5.943973     -5.219148      3.714685
  Mo     -4.146558     -4.362628      3.893489
  N      -3.079927     -5.321657      5.317269
  C      -2.098605     -6.261664      4.761289
  C      -2.811909     -7.273979      3.874542
  H      -1.551869     -6.800543      5.545040
  H      -1.324551     -5.735056      4.168554
  H      -3.499341     -7.863314      4.497508
  H      -2.107764     -7.968201      3.377691
  H      -6.897154     -7.091683      3.400439
  H      -5.634754     -7.111013      4.633990
  H      -5.245232     -6.803431      1.612847
  H      -4.818303     -8.252666      2.564475
  H      -2.805010     -4.596155      0.227915
  H      -4.419840     -5.101291      0.695152
  H      -1.799416     -5.950812      2.018431
  H      -2.807830     -6.982639      0.959386
  C       1.277657     -1.585735      2.811696
  N       0.000784     -0.914826      3.021196
  C      -0.903166     -1.658289      3.903907
  C      -1.596200     -2.855111      3.248943
  C      -2.557082     -2.634216      2.038251
  C      -1.734786     -2.538242      0.738437
  C      -2.541581     -2.137244     -0.503291
  C      -3.338368     -0.853130     -0.264046
  C      -4.206872     -1.001623      0.985285
  C      -3.345381     -1.315346      2.206078
  C     -10.302721     -5.681496      6.293941
  N      -9.049099     -6.285817      5.858781
  C      -7.874996     -5.446613      6.126427
  C      -7.711597     -4.252953      5.184671
  C      -7.267974     -4.512914      3.721801
  C      -8.347507     -5.297225      2.944723
  C      -8.060344     -5.465216      1.446637
  C      -7.502975     -4.174793      0.810286
  C      -7.859922     -2.975208      1.684659
  C      -7.131168     -3.111034      3.023708
  C      -3.510798     -0.821307      8.704462
  N      -3.083011     -1.691833      7.622659
  C      -2.188799     -2.761010      8.052263
  C      -1.970556     -3.795276      6.941573
  C      -2.992202     -4.975238      6.772944
  C      -2.465079     -6.179906      7.595221
  C      -2.558660     -5.960538      9.111940
  C      -3.989690     -5.600426      9.580278
  C      -4.947830     -5.546719      8.391076
  C      -4.423411     -4.626360      7.287062
  H       1.804887     -1.849349      3.753833
  H       1.938813     -0.947890      2.208684
  H       1.120879     -2.518707      2.249791
  H       0.162941      0.006425      3.430039
  H      -0.368777     -2.045771      4.800392
  H      -1.669213     -0.961749      4.274166
  H      -0.865524     -3.635146      2.976386
  H      -2.225011     -3.278379      4.065728
  H      -1.177475     -3.474188      0.567417
  H      -0.973389     -1.764609      0.932675
  H      -1.857923     -2.019769     -1.359588
  H      -3.251866     -2.934802     -0.776382
  H      -3.953183     -0.615132     -1.146798
  H      -2.638542     -0.009426     -0.123813
  H      -4.805429     -0.094316      1.162332
  H      -4.921384     -1.830426      0.835504
  H      -3.960150     -1.388167      3.114731
  H      -2.625488     -0.494145      2.355716
  H     -10.295640     -5.355887      7.357217
  H     -10.531220     -4.795334      5.683791
  H     -11.126862     -6.395293      6.154807
  H      -8.933641     -7.177611      6.342105
  H      -7.899818     -5.045368      7.164783
  H      -6.983195     -6.087856      6.071628
  H      -6.949613     -3.585404      5.620941
  H      -8.646072     -3.667010      5.161260
  H      -8.577044     -6.256312      3.423144
  H      -9.274107     -4.714526      3.072334
  H      -9.003634     -5.749259      0.952454
  H      -7.367626     -6.303985      1.277781
  H      -7.874389     -4.055306     -0.218870
  H      -6.402036     -4.224949      0.748092
  H      -8.954053     -2.911041      1.813526
  H      -7.549176     -2.032477      1.207513
  H      -6.071468     -2.920957      2.823997
  H      -7.443000     -2.326037      3.728250
  H      -4.129344     -1.404322      9.406089
  H      -4.143540     -0.017146      8.302567
  H      -2.685794     -0.356149      9.287060
  H      -2.635980     -1.150546      6.879601
  H      -2.647383     -3.221921      8.941306
  H      -1.199215     -2.380818      8.390833
  H      -1.948456     -3.244800      5.992495
  H      -0.966427     -4.233209      7.063667
  H      -1.408240     -6.370242      7.358492
  H      -3.024354     -7.087180      7.313127
  H      -2.205213     -6.873948      9.614262
  H      -1.848479     -5.171516      9.401402
  H      -4.344820     -6.325074     10.328681
  H      -3.989880     -4.617331     10.079296
  H      -5.939384     -5.190986      8.711333
  H      -5.102174     -6.566686      7.999446
  H      -4.449955     -3.581493      7.627035
  H      -5.106610     -4.660242      6.433498
  N      -4.564730     -2.897938      4.648935
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.716409768005
  N      -3.532007     -3.767650      2.048418
  C      -3.410745     -4.871411      1.098067
  C      -2.832402     -6.152313      1.692951
  N      -3.607992     -6.529373      2.884236
  C      -4.907901     -7.148176      2.592657
  C      -5.914428     -6.677311      3.641044
  N      -5.948405     -5.214384      3.699507
  Mo     -4.152387     -4.361201      3.889728
  N      -3.092259     -5.322164      5.315917
  C      -2.107454     -6.258619      4.762538
  C      -2.816888     -7.271752      3.873955
  H      -1.562358     -6.796866      5.547904
  H      -1.332157     -5.730671      4.172496
  H      -3.505788     -7.861273      4.495106
  H      -2.109912     -7.966067      3.381085
  H      -6.901456     -7.087348      3.392633
  H      -5.639683     -7.102543      4.626353
  H      -5.245243     -6.803733      1.605179
  H      -4.824853     -8.251286      2.561768
  H      -2.799410     -4.594487      0.228917
  H      -4.416260     -5.096775      0.692905
  H      -1.799644     -5.952687      2.019692
  H      -2.807020     -6.979162      0.954989
  C       1.276651     -1.595323      2.812087
  N       0.004121     -0.916490      3.022725
  C      -0.904036     -1.654866      3.905105
  C      -1.599258     -2.852280      3.253203
  C      -2.556928     -2.632147      2.040955
  C      -1.731853     -2.537212      0.742557
  C      -2.536085     -2.140067     -0.501894
  C      -3.335315     -0.856679     -0.267940
  C      -4.205683     -1.001800      0.980379
  C      -3.347162     -1.313877      2.203657
  C     -10.259147     -5.716796      6.303712
  N      -8.993042     -6.297916      5.872978
  C      -7.837485     -5.429452      6.127882
  C      -7.705057     -4.240827      5.175734
  C      -7.271187     -4.506588      3.711573
  C      -8.356785     -5.292789      2.945146
  C      -8.077650     -5.470360      1.446560
  C      -7.518271     -4.185925      0.799780
  C      -7.866182     -2.978970      1.667710
  C      -7.135633     -3.108754      3.006468
  C      -3.476633     -0.814564      8.743544
  N      -3.091842     -1.695082      7.653661
  C      -2.191737     -2.767567      8.061591
  C      -1.986608     -3.791500      6.938837
  C      -3.006263     -4.971663      6.771025
  C      -2.482502     -6.177363      7.594842
  C      -2.580452     -5.963538      9.111943
  C      -4.010969     -5.597447      9.576614
  C      -4.966572     -5.538716      8.385673
  C      -4.437171     -4.619735      7.283011
  H       1.800529     -1.866819      3.753878
  H       1.943111     -0.959244      2.213079
  H       1.114406     -2.524640      2.245697
  H       0.172685      0.003297      3.432234
  H      -0.372840     -2.040520      4.804337
  H      -1.669184     -0.954989      4.271080
  H      -0.869657     -3.634346      2.983245
  H      -2.227467     -3.274779      4.071069
  H      -1.173137     -3.472986      0.574775
  H      -0.971400     -1.762809      0.936866
  H      -1.850692     -2.023492     -1.356948
  H      -3.244265     -2.939442     -0.775251
  H      -3.948711     -0.622196     -1.152649
  H      -2.637203     -0.011262     -0.129361
  H      -4.802712     -0.092886      1.154472
  H      -4.922278     -1.828753      0.830933
  H      -3.963208     -1.384459      3.111414
  H      -2.627797     -0.492069      2.353231
  H     -10.256023     -5.375076      7.361920
  H     -10.510501     -4.845580      5.681064
  H     -11.066596     -6.451905      6.178423
  H      -8.855654     -7.180366      6.367561
  H      -7.865366     -5.020675      7.163207
  H      -6.931545     -6.050485      6.073016
  H      -6.950002     -3.557342      5.599026
  H      -8.649080     -3.670185      5.157142
  H      -8.586600     -6.248197      3.431262
  H      -9.280992     -4.706338      3.073339
  H      -9.024067     -5.754197      0.958286
  H      -7.388675     -6.312454      1.279065
  H      -7.893739     -4.071752     -0.228517
  H      -6.417972     -4.241055      0.732411
  H      -8.959668     -2.908584      1.798811
  H      -7.552515     -2.040763      1.183616
  H      -6.075636     -2.918915      2.806807
  H      -7.447443     -2.320233      3.707228
  H      -4.076405     -1.387218      9.469375
  H      -4.114332     -0.006513      8.357681
  H      -2.628217     -0.354334      9.295679
  H      -2.665800     -1.161423      6.892945
  H      -2.636747     -3.235392      8.953911
  H      -1.197457     -2.388969      8.388566
  H      -1.978106     -3.230957      5.995675
  H      -0.979943     -4.228463      7.042748
  H      -1.425404     -6.369216      7.360485
  H      -3.042443     -7.083178      7.309213
  H      -2.233918     -6.880877      9.611978
  H      -1.866739     -5.180146      9.407558
  H      -4.371131     -6.320770     10.323924
  H      -4.007880     -4.614634     10.076343
  H      -5.957216     -5.179472      8.704721
  H      -5.125226     -6.557657      7.992827
  H      -4.460208     -3.574654      7.623177
  H      -5.119427     -4.650332      6.428467
  N      -4.566927     -2.891780      4.636642
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.717411005970
  N      -3.533716     -3.771097      2.057518
  C      -3.415367     -4.870218      1.103162
  C      -2.839701     -6.152764      1.695485
  N      -3.616886     -6.532591      2.883855
  C      -4.917277     -7.148265      2.590936
  C      -5.924698     -6.674923      3.636760
  N      -5.958054     -5.212713      3.690944
  Mo     -4.163198     -4.363178      3.892536
  N      -3.106987     -5.326318      5.319274
  C      -2.120841     -6.260267      4.765737
  C      -2.828163     -7.273265      3.876085
  H      -1.575856     -6.798551      5.551204
  H      -1.345250     -5.731383      4.176827
  H      -3.518206     -7.862809      4.495960
  H      -2.119586     -7.967865      3.385734
  H      -6.911832     -7.085149      3.388569
  H      -5.651372     -7.098766      4.623082
  H      -5.251848     -6.804872      1.602144
  H      -4.837666     -8.251777      2.561963
  H      -2.802843     -4.592565      0.235114
  H      -4.421110     -5.092672      0.696668
  H      -1.806984     -5.955970      2.023840
  H      -2.814360     -6.976514      0.953861
  C       1.268606     -1.605684      2.819799
  N       0.000173     -0.919592      3.031982
  C      -0.912035     -1.653978      3.913270
  C      -1.609199     -2.851135      3.262768
  C      -2.565196     -2.630677      2.050428
  C      -1.738911     -2.532767      0.752643
  C      -2.541985     -2.135987     -0.492594
  C      -3.344669     -0.854853     -0.259137
  C      -4.215801     -1.001652      0.988341
  C      -3.358756     -1.314535      2.212392
  C     -10.250624     -5.759567      6.273264
  N      -8.968079     -6.317188      5.860217
  C      -7.833898     -5.421792      6.117263
  C      -7.718900     -4.235982      5.160058
  C      -7.280019     -4.504325      3.698261
  C      -8.362969     -5.293125      2.931044
  C      -8.076443     -5.478890      1.434775
  C      -7.510565     -4.199134      0.784296
  C      -7.860400     -2.986219      1.643150
  C      -7.141433     -3.109566      2.988823
  C      -3.399569     -0.799469      8.777285
  N      -3.072847     -1.694934      7.680487
  C      -2.167878     -2.772876      8.061698
  C      -1.989216     -3.790050      6.928202
  C      -3.012453     -4.967092      6.772064
  C      -2.490384     -6.172178      7.598249
  C      -2.581241     -5.956924      9.115451
  C      -4.006682     -5.577801      9.584947
  C      -4.968032     -5.516284      8.398783
  C      -4.438218     -4.604891      7.290224
  H       1.788834     -1.885898      3.761092
  H       1.940337     -0.970491      2.225779
  H       1.101504     -2.530708      2.247826
  H       0.174804     -0.001679      3.443124
  H      -0.384006     -2.038878      4.814768
  H      -1.676354     -0.951293      4.275766
  H      -0.880484     -3.634396      2.993475
  H      -2.236141     -3.274206      4.081265
  H      -1.178423     -3.467521      0.584754
  H      -0.979638     -1.757685      0.948462
  H      -1.855612     -2.016948     -1.346545
  H      -3.247647     -2.936745     -0.768323
  H      -3.957615     -0.621666     -1.144519
  H      -2.649013     -0.007486     -0.119992
  H      -4.812343     -0.092452      1.162799
  H      -4.933547     -1.827341      0.837236
  H      -3.975376     -1.386268      3.119578
  H      -2.640815     -0.491679      2.363687
  H     -10.263764     -5.404054      7.326809
  H     -10.516595     -4.902533      5.637071
  H     -11.040014     -6.514598      6.151441
  H      -8.815279     -7.190900      6.365818
  H      -7.876388     -5.008537      7.150233
  H      -6.914551     -6.023137      6.070580
  H      -6.973799     -3.540254      5.580705
  H      -8.670603     -3.678368      5.137924
  H      -8.595996     -6.245558      3.421885
  H      -9.286899     -4.704377      3.050938
  H      -9.020564     -5.763603      0.942591
  H      -7.388159     -6.323096      1.275150
  H      -7.879925     -4.090021     -0.246769
  H      -6.410116     -4.257429      0.722834
  H      -8.954654     -2.911751      1.765495
  H      -7.540665     -2.051657      1.155970
  H      -6.079638     -2.917493      2.800168
  H      -7.462180     -2.318927      3.683287
  H      -3.974581     -1.356588      9.534359
  H      -4.041756      0.014135      8.411148
  H      -2.521619     -0.346682      9.287924
  H      -2.673761     -1.173280      6.897144
  H      -2.593638     -3.243696      8.961859
  H      -1.165111     -2.398550      8.367654
  H      -1.999894     -3.221931      5.989684
  H      -0.981207     -4.229271      7.007058
  H      -1.435312     -6.369934      7.359593
  H      -3.056080     -7.075739      7.316672
  H      -2.241372     -6.877270      9.614598
  H      -1.859234     -5.180387      9.408819
  H      -4.369006     -6.295004     10.337122
  H      -3.993342     -4.592973     10.080634
  H      -5.954324     -5.149058      8.722013
  H      -5.136972     -6.535335      8.010029
  H      -4.451517     -3.558337      7.626960
  H      -5.125323     -4.632775      6.439495
  N      -4.574005     -2.890071      4.634020
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.718400179318
  N      -3.527940     -3.775169      2.063227
  C      -3.412956     -4.869399      1.104883
  C      -2.841763     -6.153701      1.695629
  N      -3.622359     -6.534894      2.880105
  C      -4.923548     -7.146088      2.584381
  C      -5.932196     -6.668816      3.626381
  N      -5.964285     -5.207237      3.675344
  Mo     -4.169945     -4.363770      3.890955
  N      -3.120999     -5.329230      5.320116
  C      -2.133043     -6.261071      4.768378
  C      -2.837699     -7.273591      3.876498
  H      -1.590311     -6.800149      5.554976
  H      -1.355450     -5.731905      4.182234
  H      -3.530199     -7.862588      4.494197
  H      -2.127130     -7.969136      3.390184
  H      -6.919668     -7.079046      3.379098
  H      -5.660398     -7.090738      4.613986
  H      -5.253847     -6.803918      1.593727
  H      -4.848513     -8.250093      2.557999
  H      -2.798010     -4.591791      0.238558
  H      -4.418619     -5.088215      0.695990
  H      -1.809265     -5.960543      2.026639
  H      -2.816366     -6.974615      0.950638
  C       1.268902     -1.620993      2.831386
  N       0.005175     -0.925572      3.041925
  C      -0.914438     -1.654070      3.920046
  C      -1.613620     -2.850582      3.270303
  C      -2.565674     -2.630169      2.056250
  C      -1.736058     -2.531301      0.760231
  C      -2.535612     -2.135883     -0.487599
  C      -3.341549     -0.856378     -0.257445
  C      -4.215426     -1.002881      0.988011
  C      -3.361986     -1.315552      2.214506
  C     -10.210300     -5.813976      6.269230
  N      -8.913396     -6.343098      5.863167
  C      -7.802046     -5.418051      6.114825
  C      -7.716597     -4.232600      5.154466
  C      -7.285601     -4.498474      3.690036
  C      -8.372995     -5.287154      2.928873
  C      -8.093044     -5.476149      1.431727
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  C      -3.348842     -0.778611      8.791616
  N      -3.075826     -1.694295      7.696621
  C      -2.165136     -2.773387      8.060083
  C      -2.002876     -3.785530      6.919658
  C      -3.024670     -4.962896      6.771181
  C      -2.505670     -6.167267      7.600955
  C      -2.600201     -5.955365      9.118285
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  C      -4.983934     -5.502338      8.396895
  C      -4.448928     -4.594311      7.288238
  H       1.782158     -1.911319      3.773492
  H       1.948701     -0.987486      2.244783
  H       1.097184     -2.541039      2.252761
  H       0.186436     -0.009836      3.455080
  H      -0.392541     -2.038128      4.825555
  H      -1.677869     -0.947164      4.276308
  H      -0.886094     -3.635970      3.003487
  H      -2.240937     -3.273034      4.088295
  H      -1.174175     -3.465630      0.594291
  H      -0.977753     -1.755806      0.957826
  H      -1.846702     -2.015597     -1.339365
  H      -3.238628     -2.938029     -0.766146
  H      -3.952605     -0.625348     -1.144736
  H      -2.648235     -0.007145     -0.117736
  H      -4.811099     -0.092748      1.160864
  H      -4.934684     -1.826869      0.835083
  H      -3.980613     -1.386833      3.120307
  H      -2.645220     -0.491865      2.367499
  H     -10.232926     -5.445892      7.318248
  H     -10.498189     -4.972121      5.622308
  H     -10.979607     -6.590889      6.156814
  H      -8.738991     -7.207713      6.377427
  H      -7.851820     -5.003272      7.146828
  H      -6.867991     -5.995892      6.066874
  H      -6.978930     -3.524460      5.567423
  H      -8.677051     -3.689950      5.139655
  H      -8.604803     -6.238146      3.423396
  H      -9.295340     -4.696164      3.050703
  H      -9.039590     -5.759581      0.943451
  H      -7.407429     -6.322253      1.270584
  H      -7.898927     -4.091414     -0.253226
  H      -6.426241     -4.260988      0.710751
  H      -8.963530     -2.904827      1.757274
  H      -7.547921     -2.050769      1.143865
  H      -6.089067     -2.908219      2.794868
  H      -7.475935     -2.314300      3.673275
  H      -3.898159     -1.316708      9.580758
  H      -3.995375      0.037403      8.438858
  H      -2.445205     -0.329550      9.259033
  H      -2.703584     -1.188423      6.889849
  H      -2.575581     -3.246099      8.966370
  H      -1.157466     -2.398756      8.349996
  H      -2.030357     -3.211119      5.985290
  H      -0.992663     -4.222888      6.979062
  H      -1.450469     -6.367101      7.364397
  H      -3.072464     -7.069626      7.317466
  H      -2.268826     -6.879715      9.615848
  H      -1.873324     -5.185531      9.416904
  H      -4.391977     -6.280830     10.337405
  H      -4.005969     -4.581643     10.078137
  H      -5.968818     -5.130367      8.719052
  H      -5.158101     -6.520835      8.008581
  H      -4.456184     -3.547370      7.624734
  H      -5.135776     -4.617928      6.437107
  N      -4.575892     -2.885573      4.625441
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.719265380831
  N      -3.527135     -3.780502      2.072790
  C      -3.417096     -4.869879      1.110597
  C      -2.847795     -6.155245      1.698992
  N      -3.628883     -6.538014      2.881366
  C      -4.930714     -7.145925      2.585096
  C      -5.939929     -6.664442      3.623577
  N      -5.970889     -5.203437      3.666867
  Mo     -4.177366     -4.365263      3.894635
  N      -3.132280     -5.331441      5.324655
  C      -2.142999     -6.260650      4.772970
  C      -2.845901     -7.273601      3.880735
  H      -1.600622     -6.799919      5.559844
  H      -1.364897     -5.730802      4.187995
  H      -3.539286     -7.862230      4.497830
  H      -2.133788     -7.969814      3.397442
  H      -6.927689     -7.074831      3.377549
  H      -5.669569     -7.084190      4.612534
  H      -5.257885     -6.806129      1.592584
  H      -4.859569     -8.250361      2.562094
  H      -2.801876     -4.591932      0.244554
  H      -4.423432     -5.085888      0.701564
  H      -1.814999     -5.964569      2.030307
  H      -2.823204     -6.973715      0.951075
  C       1.263241     -1.633634      2.833392
  N       0.004358     -0.929398      3.044082
  C      -0.920209     -1.651281      3.922233
  C      -1.621483     -2.848583      3.276169
  C      -2.572204     -2.630422      2.062272
  C      -1.742326     -2.532402      0.766039
  C      -2.541527     -2.141050     -0.483167
  C      -3.351234     -0.863451     -0.256699
  C      -4.224736     -1.007911      0.989150
  C      -3.371703     -1.317625      2.216530
  C     -10.199328     -5.859347      6.234455
  N      -8.887861     -6.366929      5.847852
  C      -7.796827     -5.420286      6.106923
  C      -7.724270     -4.232888      5.148061
  C      -7.291122     -4.493865      3.683425
  C      -8.378549     -5.278995      2.918533
  C      -8.092553     -5.470164      1.422834
  C      -7.515890     -4.196480      0.770041
  C      -7.858487     -2.977705      1.623469
  C      -7.152607     -3.099321      2.976459
  C      -3.285630     -0.760906      8.820161
  N      -3.072710     -1.693752      7.726089
  C      -2.153557     -2.774116      8.063180
  C      -2.012344     -3.777544      6.912199
  C      -3.030797     -4.957091      6.773538
  C      -2.509010     -6.159247      7.604917
  C      -2.602514     -5.950449      9.122621
  C      -4.024695     -5.557221      9.589683
  C      -4.986782     -5.491992      8.404294
  C      -4.452642     -4.585510      7.294261
  H       1.771525     -1.932591      3.775536
  H       1.949502     -1.002215      2.252116
  H       1.086377     -2.549408      2.249564
  H       0.192611     -0.015161      3.457420
  H      -0.402442     -2.032648      4.831305
  H      -1.682604     -0.940225      4.272573
  H      -0.895025     -3.635796      3.011346
  H      -2.247660     -3.270246      4.095117
  H      -1.178978     -3.466294      0.602401
  H      -0.984918     -1.755769      0.962340
  H      -1.852144     -2.020474     -1.334523
  H      -3.241857     -2.945632     -0.761550
  H      -3.962697     -0.636700     -1.144830
  H      -2.660627     -0.011552     -0.119725
  H      -4.819721     -0.096944      1.160195
  H      -4.945403     -1.830925      0.837704
  H      -3.989994     -1.387274      3.122580
  H      -2.656325     -0.492336      2.368065
  H     -10.240255     -5.480201      7.278912
  H     -10.496822     -5.030673      5.574970
  H     -10.951719     -6.652752      6.122877
  H      -8.702701     -7.223999      6.371103
  H      -7.861260     -5.006829      7.138572
  H      -6.851789     -5.980081      6.064984
  H      -6.992950     -3.519001      5.562118
  H      -8.689423     -3.698624      5.134391
  H      -8.615431     -6.228532      3.413658
  H      -9.298878     -4.683667      3.035157
  H      -9.037829     -5.749601      0.929819
  H      -7.410132     -6.319547      1.265303
  H      -7.882497     -4.088075     -0.262129
  H      -6.416102     -4.264131      0.709336
  H      -8.952982     -2.893491      1.737962
  H      -7.528638     -2.047475      1.134718
  H      -6.089061     -2.899586      2.805498
  H      -7.488124     -2.310967      3.666953
  H      -3.801682     -1.281752      9.642516
  H      -3.938915      0.057840      8.486901
  H      -2.355724     -0.316592      9.238073
  H      -2.734156     -1.201704      6.896157
  H      -2.543204     -3.252255      8.975873
  H      -1.140372     -2.398676      8.332950
  H      -2.062940     -3.194589      5.984229
  H      -0.999152     -4.210869      6.945478
  H      -1.454010     -6.358425      7.366682
  H      -3.075567     -7.061863      7.321592
  H      -2.275552     -6.877799      9.617602
  H      -1.871875     -5.185344      9.423882
  H      -4.393185     -6.267412     10.345584
  H      -4.002407     -4.570227     10.080995
  H      -5.970424     -5.118483      8.728415
  H      -5.164061     -6.510451      8.016790
  H      -4.454965     -3.538549      7.631466
  H      -5.142016     -4.605344      6.444971
  N      -4.577822     -2.881753      4.622201
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.720067792874
  N      -3.523734     -3.785833      2.083365
  C      -3.421472     -4.869313      1.116014
  C      -2.855301     -6.157035      1.700373
  N      -3.636390     -6.540986      2.880960
  C      -4.939781     -7.143732      2.584610
  C      -5.948452     -6.656747      3.619801
  N      -5.975937     -5.196299      3.657171
  Mo     -4.181745     -4.367484      3.899190
  N      -3.141480     -5.336353      5.328618
  C      -2.152207     -6.263407      4.775660
  C      -2.855249     -7.275071      3.882395
  H      -1.610474     -6.804501      5.561860
  H      -1.373253     -5.733279      4.191966
  H      -3.549878     -7.862971      4.498822
  H      -2.142729     -7.972466      3.401231
  H      -6.937292     -7.065766      3.375218
  H      -5.680031     -7.074827      4.610015
  H      -5.263583     -6.805819      1.590370
  H      -4.874146     -8.248646      2.564854
  H      -2.806452     -4.591237      0.250005
  H      -4.429108     -5.080816      0.707597
  H      -1.821632     -5.970514      2.031073
  H      -2.833405     -6.972570      0.948969
  C       1.263302     -1.653330      2.837226
  N       0.010321     -0.938717      3.048556
  C      -0.920612     -1.653475      3.925443
  C      -1.625699     -2.849617      3.281540
  C      -2.575561     -2.631229      2.068946
  C      -1.746039     -2.532132      0.772081
  C      -2.544542     -2.140268     -0.477351
  C      -3.356649     -0.864447     -0.250958
  C      -4.229663     -1.009570      0.994969
  C      -3.376928     -1.319892      2.222188
  C     -10.175066     -5.902674      6.204384
  N      -8.847573     -6.386053      5.842111
  C      -7.780705     -5.413721      6.105300
  C      -7.725880     -4.227069      5.144361
  C      -7.294852     -4.485564      3.678603
  C      -8.383885     -5.270068      2.915297
  C      -8.095566     -5.466871      1.420841
  C      -7.512697     -4.197281      0.765638
  C      -7.854276     -2.974340      1.613229
  C      -7.157821     -3.091697      2.971587
  C      -3.243279     -0.742105      8.833145
  N      -3.086184     -1.695900      7.747618
  C      -2.152751     -2.771079      8.061402
  C      -2.027322     -3.766947      6.902094
  C      -3.036488     -4.953532      6.774874
  C      -2.508193     -6.150658      7.609550
  C      -2.605747     -5.945893      9.127429
  C      -4.028806     -5.553049      9.591841
  C      -4.990648     -5.491709      8.406003
  C      -4.458123     -4.583907      7.296686
  H       1.765310     -1.963430      3.779154
  H       1.957392     -1.023984      2.263123
  H       1.080463     -2.563322      2.246301
  H       0.206865     -0.026963      3.463479
  H      -0.408013     -2.033932      4.837874
  H      -1.680910     -0.937374      4.270126
  H      -0.901499     -3.639232      3.017259
  H      -2.251232     -3.270527      4.100495
  H      -1.182624     -3.465932      0.608156
  H      -0.988286     -1.755988      0.968693
  H      -1.854555     -2.017644     -1.327916
  H      -3.243072     -2.945563     -0.758026
  H      -3.968469     -0.639026     -1.139165
  H      -2.667967     -0.010929     -0.114468
  H      -4.823189     -0.097752      1.166662
  H      -4.952350     -1.830677      0.843058
  H      -3.994593     -1.389248      3.128573
  H      -2.662150     -0.493980      2.373802
  H     -10.237509     -5.507117      7.241586
  H     -10.483099     -5.092501      5.527054
  H     -10.907367     -6.715212      6.097438
  H      -8.650288     -7.232101      6.378784
  H      -7.861073     -4.998804      7.135204
  H      -6.823176     -5.952102      6.071020
  H      -7.000948     -3.505248      5.555792
  H      -8.696501     -3.702762      5.133487
  H      -8.622981     -6.217255      3.414028
  H      -9.302415     -4.671024      3.027871
  H      -9.040440     -5.744914      0.926296
  H      -7.415540     -6.318914      1.267379
  H      -7.875902     -4.091275     -0.267986
  H      -6.413121     -4.269104      0.707759
  H      -8.949129     -2.886008      1.721326
  H      -7.519198     -2.047020      1.122604
  H      -6.093783     -2.885487      2.812461
  H      -7.504885     -2.304624      3.658031
  H      -3.719839     -1.244343      9.690050
  H      -3.907830      0.074054      8.516543
  H      -2.291590     -0.295962      9.196580
  H      -2.786501     -1.220129      6.893382
  H      -2.518806     -3.255016      8.980852
  H      -1.136923     -2.387963      8.310448
  H      -2.104722     -3.177269      5.980194
  H      -1.009537     -4.190693      6.909276
  H      -1.451888     -6.344133      7.372257
  H      -3.069504     -7.056175      7.325005
  H      -2.281249     -6.875338      9.620163
  H      -1.875103     -5.183069      9.433918
  H      -4.397107     -6.261100     10.349821
  H      -4.007725     -4.564490     10.080122
  H      -5.975472     -5.121006      8.729746
  H      -5.165527     -6.510715      8.018465
  H      -4.459406     -3.537488      7.636264
  H      -5.148097     -4.600933      6.447589
  N      -4.574084     -2.878813      4.622083
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.720785819815
  N      -3.520159     -3.791728      2.097557
  C      -3.429181     -4.867450      1.123371
  C      -2.866198     -6.158485      1.701993
  N      -3.645538     -6.544483      2.881147
  C      -4.950749     -7.141913      2.586249
  C      -5.959091     -6.647131      3.617001
  N      -5.983694     -5.187268      3.644534
  Mo     -4.189227     -4.369591      3.904071
  N      -3.154727     -5.342118      5.332977
  C      -2.163596     -6.264118      4.778485
  C      -2.865424     -7.275188      3.884655
  H      -1.621708     -6.806556      5.563714
  H      -1.384564     -5.732176      4.196458
  H      -3.560499     -7.862991      4.500636
  H      -2.151704     -7.973128      3.406068
  H      -6.949033     -7.055638      3.375188
  H      -5.692732     -7.061551      4.609337
  H      -5.270809     -6.808135      1.589476
  H      -4.891354     -8.247466      2.572054
  H      -2.815286     -4.589189      0.256928
  H      -4.438775     -5.073115      0.716442
  H      -1.831230     -5.977042      2.030960
  H      -2.848079     -6.970291      0.946084
  C       1.263197     -1.684276      2.841386
  N       0.019293     -0.953657      3.054347
  C      -0.920651     -1.657725      3.930237
  C      -1.632205     -2.851254      3.289083
  C      -2.581185     -2.631252      2.078395
  C      -1.752291     -2.531018      0.780505
  C      -2.549834     -2.138184     -0.468857
  C      -3.364771     -0.864689     -0.242121
  C      -4.237022     -1.010160      1.004052
  C      -3.384675     -1.321821      2.230897
  C     -10.149429     -5.952799      6.159908
  N      -8.800818     -6.409314      5.835290
  C      -7.765270     -5.402418      6.104755
  C      -7.730944     -4.217835      5.137693
  C      -7.301351     -4.475760      3.670587
  C      -8.391880     -5.260987      2.908646
  C      -8.098861     -5.467441      1.415783
  C      -7.506346     -4.203676      0.755975
  C      -7.847237     -2.973236      1.593777
  C      -7.165327     -3.083115      2.961289
  C      -3.186471     -0.721955      8.860612
  N      -3.107333     -1.697903      7.781920
  C      -2.151622     -2.766684      8.058899
  C      -2.048306     -3.748887      6.886201
  C      -3.043319     -4.947038      6.775724
  C      -2.502535     -6.136606      7.614333
  C      -2.603621     -5.937985      9.132365
  C      -4.027480     -5.548581      9.595028
  C      -4.990888     -5.493929      8.410029
  C      -4.464361     -4.582776      7.301195
  H       1.757214     -2.010297      3.782872
  H       1.968402     -1.058499      2.276528
  H       1.070476     -2.586367      2.240896
  H       0.228839     -0.045420      3.471251
  H      -0.415172     -2.037723      4.846909
  H      -1.677093     -0.934107      4.267812
  H      -0.911825     -3.644630      3.024950
  H      -2.257048     -3.271311      4.108379
  H      -1.189157     -3.464738      0.615961
  H      -0.993781     -1.755990      0.977452
  H      -1.859158     -2.013211     -1.318524
  H      -3.246072     -2.944083     -0.752390
  H      -3.977056     -0.640820     -1.130191
  H      -2.678471     -0.009492     -0.106558
  H      -4.828280     -0.097008      1.176790
  H      -4.962798     -1.828297      0.851525
  H      -4.001317     -1.390612      3.137990
  H      -2.670574     -0.495320      2.382643
  H     -10.242009     -5.530437      7.188275
  H     -10.468688     -5.167164      5.453978
  H     -10.855930     -6.791544      6.059092
  H      -8.589887     -7.240837      6.393991
  H      -7.868093     -4.982324      7.131979
  H      -6.791706     -5.914432      6.084505
  H      -7.014030     -3.484722      5.545871
  H      -8.708092     -3.705571      5.128122
  H      -8.634884     -6.204764      3.413418
  H      -9.308007     -4.656498      3.013907
  H      -9.042842     -5.744166      0.918034
  H      -7.422278     -6.323849      1.269620
  H      -7.863726     -4.102203     -0.280815
  H      -6.406859     -4.281335      0.703505
  H      -8.942746     -2.878798      1.691489
  H      -7.504150     -2.050110      1.099653
  H      -6.099952     -2.868217      2.820112
  H      -7.528980     -2.296561      3.640751
  H      -3.606905     -1.203698      9.766271
  H      -3.869060      0.091089      8.570188
  H      -2.203129     -0.273737      9.148786
  H      -2.863556     -1.238890      6.893496
  H      -2.483217     -3.262592      8.987984
  H      -1.131719     -2.372872      8.277855
  H      -2.165079     -3.147818      5.972893
  H      -1.022743     -4.157820      6.855143
  H      -1.444625     -6.320197      7.376869
  H      -3.055438     -7.047091      7.329202
  H      -2.279950     -6.869735      9.621775
  H      -1.874235     -5.177203      9.444724
  H      -4.392660     -6.254596     10.356640
  H      -4.009044     -4.558108     10.078711
  H      -5.977416     -5.129134      8.734383
  H      -5.161047     -6.513599      8.022880
  H      -4.465340     -3.537681      7.644185
  H      -5.156458     -4.595987      6.453627
  N      -4.564545     -2.875181      4.626126
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.721486483237
  N      -3.513258     -3.801407      2.113627
  C      -3.432872     -4.869040      1.133061
  C      -2.871944     -6.161858      1.706764
  N      -3.650040     -6.550179      2.883933
  C      -4.956715     -7.142274      2.589905
  C      -5.965484     -6.638852      3.614458
  N      -5.987826     -5.179801      3.630526
  Mo     -4.194310     -4.372693      3.910187
  N      -3.166433     -5.346948      5.339700
  C      -2.172388     -6.263616      4.785535
  C      -2.871391     -7.275377      3.891491
  H      -1.630914     -6.806378      5.571159
  H      -1.392757     -5.730093      4.205565
  H      -3.567180     -7.862834      4.507053
  H      -2.155322     -7.974102      3.417242
  H      -6.956288     -7.047532      3.375524
  H      -5.701738     -7.048451      4.609558
  H      -5.271940     -6.813978      1.589746
  H      -4.903957     -8.248472      2.582752
  H      -2.820341     -4.590647      0.265982
  H      -4.444118     -5.070117      0.727815
  H      -1.836020     -5.984460      2.034258
  H      -2.856338     -6.969900      0.946409
  C       1.262135     -1.715229      2.835954
  N       0.028658     -0.967686      3.054242
  C      -0.918687     -1.660392      3.931106
  C      -1.637728     -2.851966      3.295010
  C      -2.587784     -2.631699      2.087825
  C      -1.761762     -2.527889      0.787474
  C      -2.561643     -2.136712     -0.460845
  C      -3.383530     -0.868058     -0.233157
  C      -4.252374     -1.015929      1.015053
  C      -3.397462     -1.326466      2.240276
  C     -10.124116     -6.008225      6.109831
  N      -8.759671     -6.438510      5.813964
  C      -7.751670     -5.410172      6.096076
  C      -7.731290     -4.221758      5.136064
  C      -7.304451     -4.468352      3.666210
  C      -8.396890     -5.249297      2.902126
  C      -8.099666     -5.456266      1.410540
  C      -7.497077     -4.195480      0.753984
  C      -7.836645     -2.963210      1.588649
  C      -7.170428     -3.073341      2.963944
  C      -3.117936     -0.691014      8.866959
  N      -3.104667     -1.689058      7.810484
  C      -2.153074     -2.762627      8.060671
  C      -2.068861     -3.732784      6.878719
  C      -3.051576     -4.939005      6.778916
  C      -2.504232     -6.123004      7.621696
  C      -2.612742     -5.932262      9.139348
  C      -4.037198     -5.541482      9.596369
  C      -4.998493     -5.490013      8.410084
  C      -4.472270     -4.576482      7.304406
  H       1.749371     -2.058946      3.775378
  H       1.977891     -1.093175      2.280024
  H       1.057861     -2.608182      2.224926
  H       0.253005     -0.063543      3.472987
  H      -0.418919     -2.038897      4.851588
  H      -1.670757     -0.929047      4.261994
  H      -0.921522     -3.649184      3.030241
  H      -2.260004     -3.271493      4.115939
  H      -1.196298     -3.460066      0.621747
  H      -1.004245     -1.751726      0.983417
  H      -1.871898     -2.007163     -1.310806
  H      -3.253459     -2.945790     -0.746200
  H      -3.998682     -0.648195     -1.120344
  H      -2.702077     -0.008506     -0.100360
  H      -4.843271     -0.102692      1.189547
  H      -4.979942     -1.832660      0.863406
  H      -4.011286     -1.396385      3.149398
  H      -2.686157     -0.497038      2.390817
  H     -10.245888     -5.575826      7.130011
  H     -10.446800     -5.240409      5.389952
  H     -10.809079     -6.861921      6.006960
  H      -8.541056     -7.259068      6.382824
  H      -7.874319     -4.996675      7.123430
  H      -6.766900     -5.899228      6.081719
  H      -7.019565     -3.486786      5.546133
  H      -8.711993     -3.716880      5.133834
  H      -8.643777     -6.191904      3.407122
  H      -9.310451     -4.640315      3.003847
  H      -9.042871     -5.728513      0.908606
  H      -7.426850     -6.315719      1.266417
  H      -7.848598     -4.092542     -0.284479
  H      -6.397737     -4.279033      0.706063
  H      -8.932721     -2.863042      1.675999
  H      -7.484948     -2.042021      1.096825
  H      -6.104328     -2.846805      2.843074
  H      -7.552507     -2.292674      3.640500
  H      -3.503012     -1.145919      9.794509
  H      -3.790852      0.130222      8.594180
  H      -2.119133     -0.257928      9.101168
  H      -2.900477     -1.250455      6.908761
  H      -2.468383     -3.265262      8.987195
  H      -1.132744     -2.370281      8.265653
  H      -2.214902     -3.121725      5.976862
  H      -1.041605     -4.130659      6.817055
  H      -1.444882     -6.299717      7.386604
  H      -3.050231     -7.036442      7.333453
  H      -2.294811     -6.868258      9.624703
  H      -1.882860     -5.176819      9.461029
  H      -4.403558     -6.244178     10.360245
  H      -4.019625     -4.549092     10.075586
  H      -5.986397     -5.128363      8.732655
  H      -5.165949     -6.509715      8.022117
  H      -4.470873     -3.532981      7.651743
  H      -5.164067     -4.582502      6.457067
  N      -4.550960     -2.870523      4.627492
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.721510179363
  N      -3.510714     -3.813693      2.121616
  C      -3.436275     -4.877580      1.139194
  C      -2.874170     -6.168551      1.712454
  N      -3.651610     -6.556684      2.888651
  C      -4.957841     -7.147580      2.594249
  C      -5.969402     -6.637843      3.611565
  N      -5.991820     -5.179146      3.618661
  Mo     -4.200067     -4.376854      3.912886
  N      -3.175215     -5.346715      5.344848
  C      -2.177962     -6.259633      4.792594
  C      -2.873581     -7.275196      3.900875
  H      -1.635440     -6.799973      5.579678
  H      -1.399094     -5.725225      4.212398
  H      -3.569343     -7.861640      4.517395
  H      -2.154904     -7.974731      3.431316
  H      -6.959806     -7.048004      3.373673
  H      -5.708770     -7.042602      4.609597
  H      -5.268412     -6.825596      1.590459
  H      -4.907762     -8.253892      2.594236
  H      -2.825002     -4.600010      0.271042
  H      -4.448058     -5.078277      0.735846
  H      -1.838170     -5.991117      2.038625
  H      -2.858399     -6.975759      0.951379
  C       1.258269     -1.733122      2.833456
  N       0.029506     -0.976877      3.048189
  C      -0.923792     -1.660162      3.925857
  C      -1.644613     -2.853731      3.295368
  C      -2.593385     -2.638945      2.087659
  C      -1.767039     -2.541089      0.786656
  C      -2.565886     -2.158566     -0.464931
  C      -3.391693     -0.891191     -0.246020
  C      -4.260232     -1.032537      1.003062
  C      -3.406000     -1.335091      2.230654
  C     -10.129328     -6.040874      6.056273
  N      -8.763273     -6.463996      5.767062
  C      -7.763008     -5.447025      6.071120
  C      -7.735044     -4.246879      5.138007
  C      -7.308036     -4.468764      3.666285
  C      -8.401297     -5.234078      2.889918
  C      -8.099072     -5.421464      1.398674
  C      -7.485882     -4.157614      0.763075
  C      -7.823908     -2.935956      1.610061
  C      -7.172414     -3.065372      2.988726
  C      -3.077372     -0.682573      8.915925
  N      -3.118201     -1.681872      7.858401
  C      -2.142226     -2.752803      8.062574
  C      -2.084837     -3.705727      6.861674
  C      -3.054054     -4.923688      6.780320
  C      -2.491004     -6.098086      7.627698
  C      -2.598695     -5.909790      9.146463
  C      -4.024350     -5.524509      9.605799
  C      -4.991182     -5.484259      8.422014
  C      -4.474461     -4.568448      7.312627
  H       1.738268     -2.082477      3.773907
  H       1.981240     -1.114967      2.282809
  H       1.050805     -2.622663      2.219412
  H       0.260311     -0.073650      3.464724
  H      -0.429472     -2.033409      4.851635
  H      -1.674846     -0.923453      4.247647
  H      -0.929694     -3.653557      3.034202
  H      -2.266560     -3.271542      4.116773
  H      -1.200601     -3.473855      0.626886
  H      -1.009920     -1.763368      0.978661
  H      -1.875240     -2.031440     -1.314465
  H      -3.254734     -2.971391     -0.748019
  H      -4.007171     -0.679258     -1.135127
  H      -2.713153     -0.028020     -0.119007
  H      -4.850544     -0.117892      1.171983
  H      -4.989161     -1.849026      0.855833
  H      -4.019346     -1.399942      3.140183
  H      -2.696107     -0.503383      2.376770
  H     -10.267141     -5.625815      7.073508
  H     -10.440206     -5.271421      5.349274
  H     -10.809934     -6.885130      5.937326
  H      -8.552562     -7.285327      6.323579
  H      -7.895455     -5.054696      7.102323
  H      -6.779915     -5.932058      6.050376
  H      -7.022445     -3.528018      5.560003
  H      -8.711546     -3.736508      5.147677
  H      -8.652313     -6.180926      3.381170
  H      -9.312612     -4.622927      2.996219
  H      -9.041265     -5.681067      0.889891
  H      -7.430493     -6.281628      1.245276
  H      -7.830906     -4.039350     -0.274118
  H      -6.387044     -4.247436      0.718954
  H      -8.920282     -2.830661      1.689420
  H      -7.463344     -2.011841      1.133196
  H      -6.105802     -2.830746      2.887091
  H      -7.568700     -2.298409      3.671800
  H      -3.413267     -1.133090      9.868314
  H      -3.767227      0.141470      8.674701
  H      -2.063115     -0.254340      9.096925
  H      -2.964902     -1.245548      6.939845
  H      -2.420772     -3.272077      8.997930
  H      -1.116352     -2.352437      8.237918
  H      -2.273118     -3.083065      5.970531
  H      -1.050646     -4.089161      6.758047
  H      -1.430101     -6.264052      7.389227
  H      -3.028965     -7.017849      7.342335
  H      -2.278107     -6.846098      9.630082
  H      -1.870065     -5.153623      9.469990
  H      -4.384749     -6.224646     10.376290
  H      -4.009715     -4.528891     10.078956
  H      -5.980942     -5.129466      8.747428
  H      -5.153692     -6.506182      8.036542
  H      -4.473731     -3.525214      7.661899
  H      -5.170952     -4.574288      6.467990
  N      -4.546173     -2.868818      4.626234
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.721902003142
  N      -3.515736     -3.816523      2.131557
  C      -3.451103     -4.875358      1.145889
  C      -2.885621     -6.165037      1.716370
  N      -3.658860     -6.553491      2.893719
  C      -4.964100     -7.144908      2.600934
  C      -5.978281     -6.628840      3.610684
  N      -6.001209     -5.170436      3.605679
  Mo     -4.211037     -4.373773      3.917923
  N      -3.187606     -5.340723      5.351054
  C      -2.187110     -6.248308      4.798227
  C      -2.879500     -7.266285      3.907839
  H      -1.642734     -6.787835      5.585188
  H      -1.409546     -5.711629      4.218355
  H      -3.573947     -7.853199      4.525317
  H      -2.158564     -7.965179      3.440634
  H      -6.967719     -7.041242      3.373669
  H      -5.721474     -7.027236      4.612297
  H      -5.270986     -6.830777      1.593525
  H      -4.915371     -8.250963      2.609021
  H      -2.843360     -4.597665      0.275239
  H      -4.464474     -5.075247      0.746996
  H      -1.848740     -5.987236      2.038204
  H      -2.871630     -6.971377      0.954572
  C       1.250884     -1.746997      2.834631
  N       0.026685     -0.982333      3.042620
  C      -0.933771     -1.654875      3.920655
  C      -1.656593     -2.849762      3.294948
  C      -2.603785     -2.640079      2.086735
  C      -1.777571     -2.553520      0.784693
  C      -2.574532     -2.180229     -0.470533
  C      -3.400483     -0.911759     -0.262607
  C      -4.268416     -1.041812      0.987853
  C      -3.415053     -1.335457      2.217898
  C     -10.115949     -6.085361      6.022004
  N      -8.736665     -6.484671      5.766162
  C      -7.763454     -5.436674      6.069842
  C      -7.750663     -4.240618      5.124396
  C      -7.318048     -4.463005      3.653680
  C      -8.407568     -5.226300      2.869427
  C      -8.091213     -5.416939      1.381005
  C      -7.463263     -4.157785      0.750142
  C      -7.805564     -2.931597      1.589341
  C      -7.179211     -3.059155      2.980342
  C      -3.015147     -0.688459      8.994101
  N      -3.106729     -1.675841      7.931255
  C      -2.121737     -2.756561      8.078804
  C      -2.099787     -3.684862      6.852463
  C      -3.059323     -4.908823      6.783283
  C      -2.484666     -6.080252      7.626483
  C      -2.593760     -5.906449      9.146826
  C      -4.019681     -5.523466      9.608929
  C      -4.989817     -5.482123      8.427652
  C      -4.477608     -4.557609      7.324697
  H       1.721537     -2.099985      3.777109
  H       1.981758     -1.133613      2.289801
  H       1.041825     -2.633661      2.218778
  H       0.263498     -0.079843      3.455954
  H      -0.446124     -2.022579      4.852331
  H      -1.683370     -0.912084      4.232085
  H      -0.943488     -3.652591      3.037458
  H      -2.279961     -3.265804      4.115091
  H      -1.213477     -3.488922      0.632486
  H      -1.018416     -1.776251      0.970898
  H      -1.882951     -2.058971     -1.319815
  H      -3.262499     -2.995509     -0.749699
  H      -4.016056     -0.708163     -1.153625
  H      -2.722736     -0.046570     -0.143272
  H      -4.855766     -0.124167      1.149485
  H      -5.000558     -1.856823      0.847190
  H      -4.027474     -1.391485      3.127914
  H      -2.704338     -0.503243      2.357468
  H     -10.275908     -5.642490      7.029005
  H     -10.435143     -5.341035      5.282226
  H     -10.775441     -6.955144      5.918147
  H      -8.516847     -7.291332      6.348757
  H      -7.915122     -5.035816      7.097300
  H      -6.769496     -5.900275      6.066990
  H      -7.046881     -3.508418      5.545760
  H      -8.732980     -3.740883      5.128566
  H      -8.664139     -6.171963      3.360584
  H      -9.317556     -4.611136      2.966125
  H      -9.029066     -5.671546      0.862361
  H      -7.426032     -6.281419      1.235251
  H      -7.794887     -4.039732     -0.291719
  H      -6.364878     -4.254463      0.718629
  H      -8.902460     -2.819155      1.651599
  H      -7.432903     -2.011013      1.115103
  H      -6.112265     -2.816572      2.905632
  H      -7.597574     -2.296326      3.655449
  H      -3.312112     -1.141057      9.950535
  H      -3.706154      0.150945      8.791746
  H      -1.994137     -0.281548      9.137246
  H      -2.996049     -1.234820      7.014128
  H      -2.369608     -3.295795      9.014267
  H      -1.089492     -2.360073      8.230917
  H      -2.329544     -3.046187      5.979567
  H      -1.064281     -4.058257      6.701974
  H      -1.422760     -6.236919      7.384342
  H      -3.015952     -7.001921      7.336084
  H      -2.275808     -6.848607      9.619930
  H      -1.863899     -5.156316      9.480731
  H      -4.377665     -6.223829     10.379671
  H      -4.005307     -4.528000     10.082448
  H      -5.980475     -5.133026      8.757499
  H      -5.149634     -6.502277      8.036108
  H      -4.472917     -3.518759      7.686579
  H      -5.177804     -4.551152      6.482589
  N      -4.545839     -2.862803      4.634461
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.722225155058
  N      -3.519214     -3.820964      2.143307
  C      -3.452633     -4.874401      1.153004
  C      -2.886457     -6.164071      1.723202
  N      -3.665020     -6.556357      2.897209
  C      -4.968347     -7.147907      2.594105
  C      -5.990143     -6.632759      3.594688
  N      -6.013753     -5.174069      3.587753
  Mo     -4.224608     -4.381660      3.923258
  N      -3.207097     -5.348222      5.361377
  C      -2.204710     -6.255717      4.811123
  C      -2.892308     -7.270863      3.915281
  H      -1.663985     -6.798004      5.599439
  H      -1.423286     -5.718840      4.235899
  H      -3.591271     -7.858233      4.528094
  H      -2.168637     -7.969457      3.451354
  H      -6.977760     -7.045786      3.350337
  H      -5.741726     -7.031411      4.598698
  H      -5.267230     -6.835193      1.583270
  H      -4.919605     -8.253620      2.604017
  H      -2.842358     -4.592787      0.284395
  H      -4.464613     -5.076006      0.750146
  H      -1.850423     -5.984645      2.049051
  H      -2.868621     -6.968960      0.959470
  C       1.238561     -1.747967      2.867927
  N       0.014319     -0.984045      3.075396
  C      -0.950644     -1.660908      3.945266
  C      -1.670154     -2.852285      3.309870
  C      -2.614440     -2.638671      2.101343
  C      -1.785540     -2.541813      0.801753
  C      -2.578812     -2.160349     -0.452764
  C      -3.411034     -0.896856     -0.237504
  C      -4.282012     -1.039572      1.008597
  C      -3.431325     -1.338088      2.238781
  C     -10.106854     -6.162028      5.995546
  N      -8.716652     -6.531690      5.756527
  C      -7.765844     -5.457943      6.061685
  C      -7.770161     -4.260395      5.111119
  C      -7.333025     -4.472598      3.640085
  C      -8.416401     -5.233452      2.844842
  C      -8.088048     -5.414343      1.358336
  C      -7.454582     -4.152033      0.740530
  C      -7.805419     -2.930589      1.581713
  C      -7.197810     -3.063306      2.980152
  C      -2.869657     -0.634235      8.935224
  N      -3.026973     -1.658460      7.907364
  C      -2.072123     -2.752470      8.054926
  C      -2.090599     -3.695585      6.839834
  C      -3.069034     -4.904122      6.790328
  C      -2.510264     -6.078787      7.636428
  C      -2.624222     -5.908187      9.156839
  C      -4.045071     -5.498783      9.615155
  C      -5.010993     -5.443399      8.432741
  C      -4.479222     -4.524809      7.336365
  H       1.701201     -2.110871      3.810662
  H       1.974123     -1.129321      2.334884
  H       1.033532     -2.628229      2.240921
  H       0.250818     -0.084770      3.496065
  H      -0.468124     -2.031855      4.878057
  H      -1.701987     -0.919321      4.255504
  H      -0.956209     -3.653378      3.050104
  H      -2.298189     -3.273839      4.121605
  H      -1.219531     -3.475368      0.644146
  H      -1.027986     -1.765250      0.995586
  H      -1.884217     -2.029290     -1.297781
  H      -3.262156     -2.975819     -0.742114
  H      -4.024784     -0.689363     -1.128438
  H      -2.738019     -0.029737     -0.109826
  H      -4.873369     -0.125026      1.175036
  H      -5.010672     -1.856021      0.859997
  H      -4.045622     -1.401912      3.146864
  H      -2.724412     -0.503591      2.385824
  H     -10.280751     -5.711368      6.996291
  H     -10.438179     -5.432327      5.240669
  H     -10.748129     -7.051563      5.898749
  H      -8.484295     -7.329744      6.351480
  H      -7.931776     -5.056319      7.087306
  H      -6.761595     -5.901669      6.070284
  H      -7.074545     -3.516749      5.534929
  H      -8.760027     -3.772984      5.112911
  H      -8.672383     -6.182654      3.328133
  H      -9.328365     -4.621134      2.938582
  H      -9.021498     -5.665742      0.830456
  H      -7.421523     -6.277585      1.212942
  H      -7.776619     -4.028531     -0.303378
  H      -6.356096     -4.248134      0.718340
  H      -8.902907     -2.818432      1.631753
  H      -7.427557     -2.008131      1.115960
  H      -6.132566     -2.808660      2.927521
  H      -7.637442     -2.311365      3.653538
  H      -3.146005     -1.045421      9.918795
  H      -3.542873      0.209236      8.729396
  H      -1.829924     -0.242325      9.027272
  H      -2.931407     -1.252552      6.975013
  H      -2.319670     -3.270614      8.995087
  H      -1.030367     -2.373272      8.190230
  H      -2.323305     -3.067635      5.970505
  H      -1.069360     -4.082887      6.677572
  H      -1.449976     -6.248104      7.395333
  H      -3.051053     -6.993880      7.343087
  H      -2.328658     -6.859437      9.624047
  H      -1.880645     -5.174924      9.500649
  H      -4.417751     -6.189722     10.386156
  H      -4.014926     -4.500980     10.086198
  H      -5.996996     -5.079358      8.761904
  H      -5.185173     -6.461240      8.037215
  H      -4.451610     -3.488633      7.709164
  H      -5.179654     -4.496684      6.495603
  N      -4.559755     -2.873833      4.645169
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.722076034285
  N      -3.514541     -3.818427      2.145926
  C      -3.458303     -4.875550      1.157135
  C      -2.887515     -6.166237      1.725876
  N      -3.655922     -6.552710      2.909296
  C      -4.963238     -7.146428      2.616982
  C      -5.982425     -6.621197      3.616998
  N      -6.001608     -5.160203      3.599044
  Mo     -4.207484     -4.377261      3.930557
  N      -3.181710     -5.343750      5.366298
  C      -2.180828     -6.251690      4.811714
  C      -2.875550     -7.267096      3.921010
  H      -1.636979     -6.795157      5.595738
  H      -1.402365     -5.714859      4.232945
  H      -3.570330     -7.853494      4.538922
  H      -2.156467     -7.966065      3.452004
  H      -6.971865     -7.031965      3.375521
  H      -5.736022     -7.014375      4.622699
  H      -5.265931     -6.842592      1.605400
  H      -4.914744     -8.252306      2.635351
  H      -2.856878     -4.596316      0.282580
  H      -4.473741     -5.077649      0.764321
  H      -1.848537     -5.986677      2.041726
  H      -2.877725     -6.975466      0.966688
  C       1.249612     -1.756986      2.817009
  N       0.030801     -0.989815      3.046934
  C      -0.923111     -1.668795      3.926975
  C      -1.651505     -2.854813      3.294015
  C      -2.610079     -2.634999      2.096642
  C      -1.796040     -2.524997      0.787751
  C      -2.603215     -2.127686     -0.453813
  C      -3.436100     -0.868705     -0.213841
  C      -4.294289     -1.029111      1.039939
  C      -3.428157     -1.337635      2.257320
  C     -10.117589     -6.050219      5.998887
  N      -8.730262     -6.442884      5.791898
  C      -7.775657     -5.373058      6.094945
  C      -7.757836     -4.198897      5.111568
  C      -7.320328     -4.455260      3.644002
  C      -8.404033     -5.241347      2.869895
  C      -8.069532     -5.470826      1.385929
  C      -7.430375     -4.224773      0.728764
  C      -7.782691     -2.970827      1.530844
  C      -7.185971     -3.059821      2.942765
  C      -2.979637     -0.677038      8.938004
  N      -3.090557     -1.685155      7.918480
  C      -2.102124     -2.746914      8.064356
  C      -2.098354     -3.679988      6.852533
  C      -3.048160     -4.909038      6.797987
  C      -2.466915     -6.080443      7.636037
  C      -2.607817     -5.944753      9.155732
  C      -4.041988     -5.577108      9.597604
  C      -4.990034     -5.520471      8.403274
  C      -4.465909     -4.563307      7.339860
  H       1.723811     -2.129583      3.751076
  H       1.979119     -1.136225      2.280500
  H       1.034646     -2.632086      2.184704
  H       0.275616     -0.093390      3.469952
  H      -0.429366     -2.044855      4.850043
  H      -1.668199     -0.927932      4.250756
  H      -0.943017     -3.656134      3.022106
  H      -2.280257     -3.278735      4.106419
  H      -1.232309     -3.456464      0.613340
  H      -1.035534     -1.751400      0.981875
  H      -1.916690     -1.984491     -1.304589
  H      -3.288325     -2.939855     -0.746352
  H      -4.059937     -0.651332     -1.095369
  H      -2.763122     -0.002679     -0.082929
  H      -4.888903     -0.119589      1.222825
  H      -5.019894     -1.847941      0.890077
  H      -4.032334     -1.412581      3.173199
  H      -2.721994     -0.502932      2.404677
  H     -10.307048     -5.580964      6.991728
  H     -10.425509     -5.328085      5.225317
  H     -10.763860     -6.933230      5.903693
  H      -8.518445     -7.234401      6.406680
  H      -7.954012     -4.943309      7.110407
  H      -6.777990     -5.829241      6.133507
  H      -7.057610     -3.447076      5.523851
  H      -8.741441     -3.701282      5.093159
  H      -8.661326     -6.180582      3.383510
  H      -9.315460     -4.624120      2.944195
  H      -9.001124     -5.737866      0.859989
  H      -7.404091     -6.342628      1.270833
  H      -7.746439     -4.133897     -0.325003
  H      -6.332517     -4.322390      0.715522
  H      -8.879527     -2.853591      1.571844
  H      -7.400375     -2.062112      1.035236
  H      -6.123521     -2.801243      2.897719
  H      -7.638863     -2.290703      3.590179
  H      -3.230352     -1.114587      9.924135
  H      -3.691299      0.131926      8.728107
  H      -1.962681     -0.238777      9.023307
  H      -3.015508     -1.258045      6.988112
  H      -2.331688     -3.283768      8.999081
  H      -1.076044     -2.335197      8.196559
  H      -2.347602     -3.051892      5.992213
  H      -1.074779     -4.040903      6.688221
  H      -1.400724     -6.217063      7.407507
  H      -2.976715     -7.004476      7.321607
  H      -2.299262     -6.900528      9.606519
  H      -1.888419     -5.205758      9.528395
  H      -4.405941     -6.288970     10.350639
  H      -4.043921     -4.588670     10.081785
  H      -5.989066     -5.188767      8.722933
  H      -5.129363     -6.531143      7.985001
  H      -4.457549     -3.541465      7.743440
  H      -5.156353     -4.516414      6.493979
  N      -4.527135     -2.873460      4.661597
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.722724566167
  N      -3.519788     -3.817155      2.130435
  C      -3.456445     -4.882431      1.149443
  C      -2.885535     -6.169096      1.727823
  N      -3.659036     -6.547639      2.911311
  C      -4.964835     -7.146307      2.616244
  C      -5.987404     -6.620942      3.614332
  N      -6.009290     -5.158693      3.595633
  Mo     -4.213857     -4.372506      3.919986
  N      -3.188587     -5.331093      5.363339
  C      -2.187468     -6.243808      4.814052
  C      -2.881640     -7.262070      3.925581
  H      -1.645177     -6.785102      5.600389
  H      -1.408056     -5.709631      4.234233
  H      -3.578423     -7.845488      4.544100
  H      -2.162859     -7.963077      3.459050
  H      -6.975669     -7.033304      3.371162
  H      -5.741935     -7.012254      4.620804
  H      -5.266943     -6.845257      1.603685
  H      -4.911705     -8.251893      2.637326
  H      -2.852589     -4.606738      0.275436
  H      -4.470313     -5.089129      0.754976
  H      -1.847955     -5.985513      2.046707
  H      -2.872371     -6.984258      0.975795
  C       1.244695     -1.744497      2.828915
  N       0.020111     -0.982316      3.045463
  C      -0.936066     -1.661755      3.923965
  C      -1.654666     -2.852930      3.289766
  C      -2.604883     -2.641238      2.082120
  C      -1.781371     -2.546553      0.778986
  C      -2.578364     -2.158272     -0.471684
  C      -3.405785     -0.892982     -0.248004
  C      -4.273073     -1.039463      1.001172
  C      -3.416206     -1.338698      2.227270
  C     -10.113911     -6.116728      5.969083
  N      -8.717217     -6.490156      5.759109
  C      -7.769990     -5.417393      6.080660
  C      -7.765539     -4.228443      5.119847
  C      -7.330329     -4.458859      3.650861
  C      -8.413179     -5.238842      2.871543
  C      -8.088944     -5.438982      1.384079
  C      -7.464540     -4.179637      0.745360
  C      -7.819063     -2.945500      1.570469
  C      -7.207701     -3.053311      2.972024
  C      -2.919700     -0.672292      8.998075
  N      -3.045559     -1.663854      7.945016
  C      -2.079717     -2.752350      8.071466
  C      -2.095587     -3.672812      6.844564
  C      -3.055529     -4.894428      6.795679
  C      -2.481562     -6.064512      7.641307
  C      -2.625310     -5.918966      9.161754
  C      -4.059730     -5.546407      9.599602
  C      -5.003435     -5.492716      8.400893
  C      -4.470691     -4.537798      7.336906
  H       1.715839     -2.107288      3.768769
  H       1.974586     -1.124271      2.290971
  H       1.037365     -2.625702      2.202547
  H       0.257162     -0.081563      3.463896
  H      -0.444904     -2.033194      4.850798
  H      -1.686015     -0.923089      4.242359
  H      -0.941122     -3.653266      3.027217
  H      -2.292344     -3.274893      4.096778
  H      -1.220222     -3.481747      0.616890
  H      -1.019924     -1.773257      0.971763
  H      -1.885835     -2.025915     -1.318906
  H      -3.265385     -2.970226     -0.761065
  H      -4.022579     -0.680329     -1.135608
  H      -2.729352     -0.029198     -0.118817
  H      -4.867558     -0.127818      1.171457
  H      -4.997468     -1.859788      0.853950
  H      -4.026978     -1.403569      3.138781
  H      -2.707304     -0.506279      2.372315
  H     -10.307658     -5.665610      6.966543
  H     -10.435300     -5.384643      5.209619
  H     -10.750959     -7.005190      5.858420
  H      -8.494199     -7.291160      6.354379
  H      -7.952876     -5.007138      7.098856
  H      -6.763719     -5.864633      6.112799
  H      -7.069885     -3.480892      5.539779
  H      -8.755292     -3.739308      5.110919
  H      -8.658553     -6.187490      3.367398
  H      -9.329286     -4.632774      2.963539
  H      -9.023367     -5.703074      0.862131
  H      -7.418531     -6.301889      1.248932
  H      -7.790297     -4.072933     -0.301472
  H      -6.366089     -4.268394      0.722618
  H      -8.916109     -2.839203      1.623549
  H      -7.448420     -2.026876      1.087651
  H      -6.146299     -2.788074      2.918493
  H      -7.659003     -2.298666      3.634854
  H      -3.201706     -1.116109      9.965263
  H      -3.605185      0.163736      8.802590
  H      -1.890513     -0.267404      9.112008
  H      -2.945279     -1.225857      7.028227
  H      -2.317336     -3.293844      9.000757
  H      -1.044773     -2.366236      8.208138
  H      -2.354722     -3.034780      5.987140
  H      -1.070894     -4.041505      6.663837
  H      -1.415090     -6.205707      7.416530
  H      -2.994588     -6.989416      7.330520
  H      -2.320834     -6.873669      9.618706
  H      -1.904418     -5.178381      9.532426
  H      -4.428201     -6.255064     10.356257
  H      -4.059943     -4.554643     10.079237
  H      -6.002647     -5.157406      8.716181
  H      -5.143270     -6.505049      7.984527
  H      -4.454024     -3.515653      7.743262
  H      -5.160046     -4.486130      6.489781
  N      -4.546731     -2.867489      4.648247
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.722864667448
  N      -3.521455     -3.821951      2.128392
  C      -3.451205     -4.886396      1.147544
  C      -2.878491     -6.170524      1.728908
  N      -3.659105     -6.550947      2.908168
  C      -4.961114     -7.152397      2.600953
  C      -5.992548     -6.630069      3.588898
  N      -6.016823     -5.167614      3.571584
  Mo     -4.224791     -4.379255      3.914596
  N      -3.203631     -5.333294      5.363384
  C      -2.199567     -6.246293      4.819300
  C      -2.887595     -7.265672      3.927275
  H      -1.659823     -6.786168      5.609014
  H      -1.418256     -5.711593      4.242483
  H      -3.588154     -7.849114      4.542023
  H      -2.165294     -7.966353      3.465064
  H      -6.977893     -7.043248      3.336523
  H      -5.755679     -7.022060      4.597242
  H      -5.255063     -6.853190      1.584954
  H      -4.905050     -8.257302      2.624012
  H      -2.844945     -4.607227      0.275376
  H      -4.463128     -5.097403      0.749500
  H      -1.843386     -5.982142      2.054252
  H      -2.858666     -6.986707      0.977434
  C       1.236754     -1.735695      2.860047
  N       0.007588     -0.977662      3.062402
  C      -0.954540     -1.658689      3.934051
  C      -1.662754     -2.852745      3.294910
  C      -2.606548     -2.646715      2.080593
  C      -1.777558     -2.560379      0.781506
  C      -2.570147     -2.183618     -0.475334
  C      -3.401535     -0.918417     -0.264817
  C      -4.272918     -1.057253      0.982224
  C      -3.419770     -1.344254      2.213723
  C     -10.113852     -6.135386      6.009809
  N      -8.731039     -6.517600      5.765256
  C      -7.764696     -5.457773      6.066523
  C      -7.762706     -4.262107      5.116529
  C      -7.337103     -4.469810      3.641509
  C      -8.422232     -5.226687      2.846468
  C      -8.090425     -5.401305      1.359425
  C      -7.449735     -4.139656      0.748587
  C      -7.803549     -2.919722      1.589505
  C      -7.208652     -3.054301      2.992810
  C      -2.880092     -0.671683      9.014832
  N      -3.037810     -1.658373      7.959664
  C      -2.065549     -2.745677      8.052254
  C      -2.113264     -3.655165      6.817664
  C      -3.064961     -4.882899      6.791987
  C      -2.480136     -6.043857      7.643387
  C      -2.628620     -5.901399      9.165235
  C      -4.065735     -5.531936      9.601690
  C      -5.009731     -5.484737      8.400990
  C      -4.476167     -4.523446      7.341303
  H       1.697787     -2.096500      3.805181
  H       1.971699     -1.113572      2.329749
  H       1.039194     -2.617350      2.231953
  H       0.238136     -0.075504      3.481020
  H      -0.469668     -2.027060      4.866112
  H      -1.709888     -0.921858      4.245269
  H      -0.944615     -3.650950      3.038404
  H      -2.307353     -3.277253      4.092669
  H      -1.214275     -3.496381      0.629033
  H      -1.018409     -1.784009      0.972041
  H      -1.874536     -2.055451     -1.320224
  H      -3.253773     -3.000205     -0.761863
  H      -4.015608     -0.714411     -1.156537
  H      -2.727678     -0.051336     -0.139564
  H      -4.871042     -0.146298      1.142534
  H      -4.993850     -1.881823      0.839311
  H      -4.033123     -1.403643      3.123123
  H      -2.712689     -0.509413      2.355270
  H     -10.278993     -5.676678      7.010291
  H     -10.438720     -5.408181      5.249508
  H     -10.766930     -7.019591      5.925105
  H      -8.511367     -7.319988      6.355235
  H      -7.923085     -5.057329      7.092612
  H      -6.766386     -5.909723      6.073303
  H      -7.059712     -3.526297      5.538029
  H      -8.749143     -3.768554      5.124861
  H      -8.674950     -6.180899      3.321864
  H      -9.335184     -4.617316      2.945514
  H      -9.023589     -5.646090      0.828598
  H      -7.427291     -6.266612      1.212459
  H      -7.764788     -4.012523     -0.296569
  H      -6.351549     -4.237117      0.733656
  H      -8.900873     -2.807259      1.634349
  H      -7.422216     -1.997574      1.125836
  H      -6.147180     -2.784691      2.958072
  H      -7.672220     -2.316108      3.664112
  H      -3.140730     -1.117640      9.986811
  H      -3.566449      0.168552      8.840233
  H      -1.846528     -0.272501      9.105116
  H      -2.964543     -1.215107      7.039440
  H      -2.276711     -3.296076      8.984880
  H      -1.026594     -2.357491      8.163421
  H      -2.408934     -3.012437      5.973473
  H      -1.090489     -4.013469      6.599242
  H      -1.411446     -6.175253      7.418794
  H      -2.984434     -6.974623      7.333605
  H      -2.325795     -6.858112      9.618980
  H      -1.908464     -5.162261      9.542726
  H      -4.432868     -6.238444     10.362698
  H      -4.068589     -4.536765     10.076876
  H      -6.011554     -5.154690      8.715769
  H      -5.144091     -6.497932      7.981614
  H      -4.448966     -3.505241      7.761064
  H      -5.169246     -4.456481      6.496754
  N      -4.569366     -2.878640      4.641415
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.723075459437
  N      -3.532400     -3.819532      2.133849
  C      -3.462162     -4.888702      1.157613
  C      -2.883336     -6.168716      1.741910
  N      -3.660415     -6.544537      2.925028
  C      -4.961083     -7.151038      2.620933
  C      -5.993757     -6.625355      3.604966
  N      -6.019026     -5.162038      3.579926
  Mo     -4.227426     -4.372909      3.924229
  N      -3.199241     -5.320825      5.373319
  C      -2.196109     -6.235826      4.830105
  C      -2.885942     -7.257706      3.942569
  H      -1.655486     -6.773856      5.620434
  H      -1.415952     -5.702463      4.250826
  H      -3.584750     -7.839575      4.560362
  H      -2.165139     -7.959195      3.479785
  H      -6.978012     -7.039548      3.350708
  H      -5.760525     -7.012767      4.615450
  H      -5.255370     -6.858996      1.603396
  H      -4.901393     -8.255331      2.650421
  H      -2.861031     -4.610851      0.281990
  H      -4.474598     -5.104862      0.765375
  H      -1.848662     -5.975301      2.063732
  H      -2.863304     -6.989468      0.995779
  C       1.225688     -1.716073      2.839644
  N      -0.007077     -0.964895      3.044955
  C      -0.961226     -1.648933      3.923139
  C      -1.666898     -2.845832      3.288044
  C      -2.617363     -2.644635      2.076809
  C      -1.796203     -2.561754      0.772322
  C      -2.597183     -2.189136     -0.481435
  C      -3.429939     -0.924724     -0.269513
  C      -4.294041     -1.062466      0.983541
  C      -3.431571     -1.342386      2.210751
  C     -10.130847     -6.115591      5.949026
  N      -8.739322     -6.498199      5.744981
  C      -7.788458     -5.432647      6.065145
  C      -7.778315     -4.244480      5.107600
  C      -7.341465     -4.466393      3.638230
  C      -8.416963     -5.236461      2.841024
  C      -8.066257     -5.433061      1.357890
  C      -7.418222     -4.178494      0.736958
  C      -7.788347     -2.943724      1.555128
  C      -7.216588     -3.055125      2.974067
  C      -2.802331     -0.679396      9.082815
  N      -2.990683     -1.652913      8.012396
  C      -2.029525     -2.752769      8.072028
  C      -2.107492     -3.646495      6.824129
  C      -3.058593     -4.872280      6.802528
  C      -2.471320     -6.037807      7.645292
  C      -2.635917     -5.923730      9.168605
  C      -4.078273     -5.561048      9.598162
  C      -5.011959     -5.495242      8.390081
  C      -4.467176     -4.511967      7.358065
  H       1.692013     -2.071059      3.783196
  H       1.954411     -1.091811      2.305224
  H       1.032141     -2.600244      2.215069
  H       0.219664     -0.060424      3.459993
  H      -0.469676     -2.014171      4.852447
  H      -1.717760     -0.914961      4.237776
  H      -0.948053     -3.642444      3.029641
  H      -2.312968     -3.271295      4.084441
  H      -1.233067     -3.497825      0.619597
  H      -1.036476     -1.783918      0.956080
  H      -1.906274     -2.061372     -1.330899
  H      -3.281237     -3.007741     -0.761903
  H      -4.049955     -0.724014     -1.158355
  H      -2.756291     -0.056148     -0.150398
  H      -4.895667     -0.153749      1.143917
  H      -5.011602     -1.891370      0.848063
  H      -4.039097     -1.399937      3.124999
  H      -2.724949     -0.505696      2.344347
  H     -10.329746     -5.656511      6.942418
  H     -10.438691     -5.390531      5.184538
  H     -10.773164     -6.997185      5.844015
  H      -8.528980     -7.298496      6.342771
  H      -7.972086     -5.023349      7.084683
  H      -6.786955     -5.881262      6.097088
  H      -7.082546     -3.502702      5.530971
  H      -8.764566     -3.751668      5.101394
  H      -8.671649     -6.186914      3.327852
  H      -9.332554     -4.625889      2.921814
  H      -8.992678     -5.684785      0.817102
  H      -7.401077     -6.302684      1.231915
  H      -7.717465     -4.067183     -0.317412
  H      -6.320039     -4.275430      0.741063
  H      -8.887154     -2.832117      1.581127
  H      -7.402805     -2.026848      1.082359
  H      -6.157385     -2.774994      2.959800
  H      -7.703195     -2.313551      3.627930
  H      -3.055089     -1.131890     10.053110
  H      -3.481593      0.173371      8.932708
  H      -1.760154     -0.296452      9.162879
  H      -2.922672     -1.201308      7.099357
  H      -2.231109     -3.311523      8.999853
  H      -0.984560     -2.377384      8.172917
  H      -2.422787     -2.994794      5.996188
  H      -1.091243     -4.003376      6.577582
  H      -1.399330     -6.159105      7.426865
  H      -2.965639     -6.967165      7.318131
  H      -2.339785     -6.890557      9.604125
  H      -1.918547     -5.195294      9.571448
  H      -4.451024     -6.277104     10.345679
  H      -4.086583     -4.572306     10.086632
  H      -6.018060     -5.172939      8.701778
  H      -5.138612     -6.500062      7.949102
  H      -4.428974     -3.507546      7.809451
  H      -5.157618     -4.410868      6.513635
  N      -4.568865     -2.871381      4.653622
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.723131886624
  N      -3.530922     -3.821843      2.125102
  C      -3.459344     -4.901755      1.158367
  C      -2.884833     -6.180045      1.753310
  N      -3.666133     -6.543451      2.938352
  C      -4.969613     -7.148969      2.635267
  C      -6.003151     -6.613522      3.615284
  N      -6.021963     -5.148546      3.583564
  Mo     -4.224934     -4.367582      3.922231
  N      -3.196033     -5.310616      5.376738
  C      -2.198051     -6.236094      4.838900
  C      -2.895404     -7.258938      3.958020
  H      -1.660255     -6.772536      5.631704
  H      -1.415879     -5.710328      4.255457
  H      -3.597511     -7.832740      4.579657
  H      -2.180082     -7.967438      3.497545
  H      -6.988948     -7.023915      3.359318
  H      -5.775064     -6.997374      4.628168
  H      -5.261818     -6.861962      1.615773
  H      -4.911772     -8.253760      2.671803
  H      -2.857818     -4.631660      0.281483
  H      -4.472360     -5.119027      0.767864
  H      -1.850178     -5.986637      2.076370
  H      -2.866400     -7.007642      1.015769
  C       1.237063     -1.734682      2.814940
  N       0.005928     -0.980570      3.024247
  C      -0.945036     -1.661769      3.908266
  C      -1.654833     -2.856220      3.275799
  C      -2.607015     -2.652561      2.065402
  C      -1.787195     -2.570358      0.760034
  C      -2.586331     -2.187111     -0.491283
  C      -3.411300     -0.919385     -0.271491
  C      -4.276631     -1.060049      0.980135
  C      -3.414083     -1.346540      2.205461
  C     -10.100120     -6.164259      5.919300
  N      -8.691600     -6.512994      5.732779
  C      -7.764989     -5.425189      6.069741
  C      -7.777660     -4.232880      5.115295
  C      -7.344383     -4.450962      3.646205
  C      -8.423538     -5.224335      2.856686
  C      -8.088298     -5.414056      1.370292
  C      -7.448387     -4.156964      0.747122
  C      -7.813054     -2.926427      1.570595
  C      -7.229701     -3.037743      2.983491
  C      -2.845568     -0.700680      9.101073
  N      -3.004599     -1.649826      8.017825
  C      -2.028413     -2.735966      8.065677
  C      -2.112275     -3.624336      6.817926
  C      -3.054082     -4.857015      6.805907
  C      -2.459275     -6.015440      7.654256
  C      -2.644903     -5.914682      9.176658
  C      -4.095783     -5.571710      9.590565
  C      -5.013436     -5.505629      8.370669
  C      -4.462452     -4.502516      7.361003
  H       1.709054     -2.087955      3.757025
  H       1.963528     -1.112990      2.275089
  H       1.038843     -2.620707      2.193969
  H       0.235462     -0.075211      3.436396
  H      -0.449194     -2.028898      4.834233
  H      -1.697767     -0.926378      4.227179
  H      -0.938849     -3.655336      3.016409
  H      -2.307159     -3.277812      4.069615
  H      -1.229121     -3.508139      0.602751
  H      -1.023627     -1.797372      0.946098
  H      -1.894949     -2.059238     -1.340134
  H      -3.274925     -2.999267     -0.775214
  H      -4.029516     -0.709820     -1.158643
  H      -2.732846     -0.056918     -0.146607
  H      -4.877897     -0.151908      1.144083
  H      -4.992953     -1.888724      0.841501
  H      -4.021105     -1.403954      3.120069
  H      -2.703746     -0.513942      2.340485
  H     -10.318299     -5.720443      6.910288
  H     -10.425471     -5.437404      5.160775
  H     -10.719730     -7.060548      5.797284
  H      -8.462866     -7.315622      6.324150
  H      -7.965959     -5.021928      7.086144
  H      -6.748247     -5.853349      6.111781
  H      -7.090073     -3.479066      5.536439
  H      -8.774099     -3.755839      5.108923
  H      -8.668451     -6.177906      3.341031
  H      -9.341188     -4.620570      2.948636
  H      -9.020609     -5.665403      0.839062
  H      -7.424229     -6.281006      1.234462
  H      -7.757474     -4.043825     -0.302993
  H      -6.350388     -4.250220      0.741851
  H      -8.911006     -2.819474      1.606724
  H      -7.434309     -2.007840      1.095964
  H      -6.173141     -2.750351      2.962815
  H      -7.718105     -2.302589      3.641401
  H      -3.094492     -1.183662     10.061149
  H      -3.541990      0.139845      8.958673
  H      -1.815156     -0.296867      9.194239
  H      -2.938148     -1.172829      7.115875
  H      -2.215586     -3.304669      8.991568
  H      -0.987341     -2.348217      8.157839
  H      -2.441559     -2.974412      5.997299
  H      -1.099438     -3.971434      6.559821
  H      -1.383495     -6.119988      7.448283
  H      -2.935602     -6.951237      7.318610
  H      -2.346127     -6.883590      9.606614
  H      -1.940560     -5.183868      9.597280
  H      -4.468954     -6.297050     10.329051
  H      -4.121165     -4.586030     10.083741
  H      -6.026953     -5.198478      8.671039
  H      -5.120560     -6.506366      7.916283
  H      -4.421690     -3.508654      7.835306
  H      -5.146397     -4.379360      6.515540
  N      -4.562769     -2.861968      4.646967
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.723267883014
  N      -3.528934     -3.818677      2.119901
  C      -3.449629     -4.899176      1.153348
  C      -2.873684     -6.176799      1.748199
  N      -3.657530     -6.544436      2.931209
  C      -4.958600     -7.153384      2.625028
  C      -5.994527     -6.623273      3.605813
  N      -6.016561     -5.158510      3.578290
  Mo     -4.221655     -4.371365      3.916917
  N      -3.191172     -5.314597      5.370451
  C      -2.191057     -6.237299      4.832141
  C      -2.885900     -7.260726      3.949582
  H      -1.651798     -6.772290      5.624436
  H      -1.410474     -5.708736      4.249362
  H      -3.587114     -7.836921      4.569940
  H      -2.169241     -7.966862      3.487757
  H      -6.978763     -7.034854      3.347281
  H      -5.766564     -7.008670      4.617968
  H      -5.251034     -6.864656      1.606110
  H      -4.896921     -8.257661      2.658651
  H      -2.846722     -4.625866      0.278008
  H      -4.460993     -5.119296      0.759894
  H      -1.840888     -5.980363      2.075184
  H      -2.850396     -7.003697      1.009448
  C       1.233758     -1.707976      2.827067
  N      -0.003275     -0.963594      3.035139
  C      -0.951231     -1.654489      3.915129
  C      -1.653413     -2.850806      3.277484
  C      -2.604744     -2.648134      2.065722
  C      -1.783754     -2.561763      0.761773
  C      -2.583772     -2.180606     -0.489546
  C      -3.412089     -0.914694     -0.269357
  C      -4.277663     -1.058672      0.981588
  C      -3.414909     -1.343558      2.207167
  C     -10.118607     -6.080922      5.983315
  N      -8.730081     -6.468533      5.765534
  C      -7.770318     -5.405800      6.074137
  C      -7.764757     -4.223953      5.108438
  C      -7.338962     -4.460367      3.637412
  C      -8.422316     -5.241246      2.859223
  C      -8.094345     -5.446730      1.372095
  C      -7.454026     -4.196199      0.732790
  C      -7.813559     -2.955606      1.545516
  C      -7.223741     -3.053516      2.957788
  C      -2.854683     -0.714261      9.113547
  N      -3.007508     -1.655343      8.018312
  C      -2.034051     -2.743036      8.064894
  C      -2.114433     -3.628047      6.815129
  C      -3.051810     -4.863565      6.800686
  C      -2.452831     -6.019213      7.650551
  C      -2.647288     -5.923292      9.171988
  C      -4.102386     -5.594595      9.578871
  C      -5.012275     -5.528564      8.353886
  C      -4.461196     -4.515811      7.354436
  H       1.706858     -2.059172      3.770198
  H       1.956710     -1.079800      2.288771
  H       1.042712     -2.595189      2.204160
  H       0.218312     -0.057390      3.450515
  H      -0.453869     -2.022450      4.840108
  H      -1.708679     -0.925058      4.236767
  H      -0.933237     -3.645775      3.017976
  H      -2.305223     -3.276356      4.068933
  H      -1.221470     -3.497200      0.604382
  H      -1.023694     -1.785606      0.948945
  H      -1.892734     -2.050829     -1.338255
  H      -3.270453     -2.994798     -0.773149
  H      -4.030335     -0.705624     -1.156680
  H      -2.735406     -0.050780     -0.143347
  H      -4.882642     -0.152925      1.145526
  H      -4.990307     -1.890292      0.842267
  H      -4.022376     -1.403399      3.121174
  H      -2.706359     -0.509374      2.342997
  H     -10.302473     -5.616200      6.977534
  H     -10.436413     -5.356755      5.216876
  H     -10.766328     -6.964684      5.891016
  H      -8.517161     -7.271378      6.359464
  H      -7.943913     -4.990332      7.092636
  H      -6.769572     -5.857984      6.100537
  H      -7.064848     -3.477677      5.520537
  H      -8.751809     -3.731768      5.103919
  H      -8.667016     -6.190561      3.354534
  H      -9.338707     -4.635107      2.949133
  H      -9.029957     -5.701249      0.847312
  H      -7.433375     -6.317391      1.241651
  H      -7.766430     -4.093439     -0.318427
  H      -6.356071     -4.291232      0.725021
  H      -8.911106     -2.847020      1.585404
  H      -7.435703     -2.041539      1.059398
  H      -6.166829     -2.769365      2.928205
  H      -7.705956     -2.309747      3.611123
  H      -3.115223     -1.204419     10.066084
  H      -3.546286      0.129423      8.973676
  H      -1.823351     -0.313119      9.220679
  H      -2.930105     -1.171224      7.121859
  H      -2.224849     -3.313748      8.987353
  H      -0.994102     -2.357518      8.161884
  H      -2.443968     -2.976304      5.994909
  H      -1.100564     -3.973011      6.556750
  H      -1.375564     -6.115439      7.450829
  H      -2.920101     -6.958188      7.311642
  H      -2.342523     -6.890769      9.601440
  H      -1.952108     -5.187726      9.598103
  H      -4.473277     -6.326819     10.311411
  H      -4.138539     -4.611963     10.076156
  H      -6.029567     -5.230676      8.648543
  H      -5.108196     -6.526966      7.893319
  H      -4.422728     -3.526140      7.836456
  H      -5.142042     -4.385736      6.508663
  N      -4.569429     -2.869229      4.642286
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -5822.723336160416
  N      -3.535845     -3.819781      2.128825
  C      -3.457189     -4.898139      1.161147
  C      -2.879850     -6.174976      1.754412
  N      -3.664060     -6.545770      2.935451
  C      -4.963636     -7.153939      2.626011
  C      -6.001068     -6.624171      3.603136
  N      -6.021629     -5.160481      3.575735
  Mo     -4.229982     -4.372420      3.923804
  N      -3.199725     -5.315643      5.375842
  C      -2.199302     -6.236623      4.837194
  C      -2.893054     -7.260757      3.955028
  H      -1.659007     -6.770009      5.630027
  H      -1.419488     -5.707340      4.253986
  H      -3.594478     -7.836858      4.575301
  H      -2.175795     -7.967050      3.494338
  H      -6.984825     -7.035118      3.341741
  H      -5.776419     -7.010030      4.616014
  H      -5.253135     -6.864973      1.606229
  H      -4.902976     -8.258210      2.659538
  H      -2.855093     -4.623393      0.285510
  H      -4.468781     -5.118139      0.768067
  H      -1.847915     -5.977684      2.082842
  H      -2.854382     -7.000341      1.013639
  C       1.226994     -1.709475      2.826904
  N      -0.009266     -0.963930      3.034802
  C      -0.957645     -1.653011      3.915704
  C      -1.661276     -2.850065      3.280553
  C      -2.614222     -2.648966      2.070664
  C      -1.796479     -2.566955      0.764415
  C      -2.601398     -2.195480     -0.486979
  C      -3.431662     -0.929832     -0.272575
  C      -4.292519     -1.067041      0.982774
  C      -3.425545     -1.344711      2.207373
  C     -10.117546     -6.098848      5.970345
  N      -8.726379     -6.478213      5.756121
  C      -7.774388     -5.408764      6.064167
  C      -7.773870     -4.226470      5.099376
  C      -7.341880     -4.459241      3.630279
  C      -8.422303     -5.229668      2.840409
  C      -8.078481     -5.434507      1.356985
  C      -7.418197     -4.190216      0.729443
  C      -7.781941     -2.948175      1.537692
  C      -7.215016     -3.052271      2.958196
  C      -2.817782     -0.715577      9.133539
  N      -2.996086     -1.654789      8.038624
  C      -2.020376     -2.741085      8.061507
  C      -2.122778     -3.617801      6.806704
  C      -3.054750     -4.856964      6.803592
  C      -2.447005     -6.007566      7.654409
  C      -2.643003     -5.917401      9.177005
  C      -4.100413     -5.595875      9.585101
  C      -5.011377     -5.530012      8.359500
  C      -4.461841     -4.510693      7.364907
  H       1.699886     -2.060372      3.769853
  H       1.950475     -1.082364      2.288151
  H       1.035041     -2.596721      2.204853
  H       0.213576     -0.057730      3.449248
  H      -0.460496     -2.019833      4.841426
  H      -1.714585     -0.922415      4.236188
  H      -0.941812     -3.645814      3.021195
  H      -2.310677     -3.275287      4.073203
  H      -1.231967     -3.501889      0.610856
  H      -1.037752     -1.787588      0.945380
  H      -1.913475     -2.069554     -1.339021
  H      -3.287528     -3.013507     -0.763211
  H      -4.053467     -0.727614     -1.159597
  H      -2.755790     -0.063159     -0.154726
  H      -4.897268     -0.160584      1.143376
  H      -5.006050     -1.899721      0.850735
  H      -4.029761     -1.400157      3.123855
  H      -2.716994     -0.509188      2.336354
  H     -10.306664     -5.632912      6.961790
  H     -10.437329     -5.379856      5.202512
  H     -10.759624     -6.985158      5.879060
  H      -8.509829     -7.277912      6.352674
  H      -7.951709     -4.994301      7.082598
  H      -6.770721     -5.853652      6.090693
  H      -7.078426     -3.478127      5.513142
  H      -8.762490     -3.737591      5.094040
  H      -8.679030     -6.176926      3.331765
  H      -9.335099     -4.615737      2.921501
  H      -9.009823     -5.677222      0.820834
  H      -7.424336     -6.311809      1.231560
  H      -7.713124     -4.083643     -0.325910
  H      -6.320949     -4.295709      0.738303
  H      -8.879964     -2.831211      1.560862
  H      -7.390566     -2.036923      1.059180
  H      -6.156966     -2.769759      2.946992
  H      -7.706465     -2.310287      3.607089
  H      -3.061830     -1.206517     10.089320
  H      -3.507318      0.130685      9.009633
  H      -1.782743     -0.317745      9.221923
  H      -2.937611     -1.168489      7.140180
  H      -2.194088     -3.317133      8.984510
  H      -0.978579     -2.354575      8.142145
  H      -2.472766     -2.961307      5.997279
  H      -1.111958     -3.956808      6.523611
  H      -1.368455     -6.096291      7.453764
  H      -2.908215     -6.949692      7.314918
  H      -2.335359     -6.885663      9.602619
  H      -1.949976     -5.181667      9.607689
  H      -4.468778     -6.330987     10.316922
  H      -4.139659     -4.613871     10.084764
  H      -6.030626     -5.238108      8.655154
  H      -5.102953     -6.526971      7.893401
  H      -4.416746     -3.525184      7.856100
  H      -5.146280     -4.369301      6.522567
  N      -4.577049     -2.868718      4.646182
108
Coordinates from ORCA-job /scratch/magstr/orcajob__5661751-ZHlu/orca E -4799.772983154243
  N      -3.533724     -3.818955      2.122741
  C      -3.451421     -4.901100      1.158708
  C      -2.875425     -6.176284      1.756760
  N      -3.662484     -6.544244      2.937196
  C      -4.961771     -7.153769      2.627884
  C      -6.000194     -6.622302      3.604341
  N      -6.020978     -5.158368      3.574077
  Mo     -4.228777     -4.369706      3.919797
  N      -3.198837     -5.309834      5.374628
  C      -2.198365     -6.232841      4.838763
  C      -2.892628     -7.258467      3.958601
  H      -1.658565     -6.764516      5.633399
  H      -1.417976     -5.705395      4.254528
  H      -3.595042     -7.832287      4.579934
  H      -2.175993     -7.966617      3.499536
  H      -6.983719     -7.033962      3.343604
  H      -5.775663     -7.005911      4.618085
  H      -5.251056     -6.866547      1.607546
  H      -4.900251     -8.257945      2.663403
  H      -2.847558     -4.628758      0.283629
  H      -4.462117     -5.122608      0.764236
  H      -1.844264     -5.977959      2.087165
  H      -2.848019     -7.003450      1.018534
  C       1.229615     -1.704577      2.826841
  N      -0.008447     -0.961424      3.032261
  C      -0.956571     -1.651312      3.912681
  C      -1.658653     -2.849078      3.277219
  C      -2.610014     -2.648664      2.065869
  C      -1.789940     -2.566007      0.761201
  C      -2.591413     -2.191471     -0.491028
  C      -3.419544     -0.924697     -0.275769
  C      -4.283647     -1.063185      0.976687
  C      -3.420126     -1.343525      2.202821
  C     -10.111191     -6.094424      5.980927
  N      -8.720026     -6.472664      5.762251
  C      -7.767241     -5.402085      6.066900
  C      -7.769684     -4.221328      5.099449
  C      -7.342192     -4.458620      3.629301
  C      -8.424952     -5.237687      2.849395
  C      -8.092817     -5.446751      1.364022
  C      -7.441457     -4.202137      0.726575
  C      -7.802526     -2.958238      1.532542
  C      -7.223578     -3.053785      2.949031
  C      -2.818060     -0.728399      9.153231
  N      -2.989526     -1.654892      8.047194
  C      -2.013628     -2.741713      8.063173
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  C      -3.054232     -4.851491      6.802413
  C      -2.450277     -6.004446      7.652125
  C      -2.655543     -5.922120      9.173524
  C      -4.115245     -5.602921      9.574976
  C      -5.018206     -5.526956      8.344995
  C      -4.460107     -4.501560      7.362990
  H       1.703230     -2.051518      3.770730
  H       1.951720     -1.077418      2.286314
  H       1.039616     -2.593943      2.207587
  H       0.211872     -0.054300      3.445742
  H      -0.459516     -2.017726      4.838723
  H      -1.714473     -0.921457      4.232647
  H      -0.938375     -3.644626      3.019262
  H      -2.309153     -3.273590      4.069284
  H      -1.225818     -3.500980      0.607259
  H      -1.031115     -1.787654      0.944691
  H      -1.901688     -2.065704     -1.341293
  H      -3.278339     -3.007460     -0.769710
  H      -4.038523     -0.719298     -1.163570
  H      -2.742525     -0.060091     -0.154155
  H      -4.888445     -0.156801      1.137330
  H      -4.996497     -1.895413      0.841448
  H      -4.026662     -1.399337      3.117410
  H      -2.710898     -0.509155      2.334553
  H     -10.296935     -5.629012      6.972864
  H     -10.434492     -5.375244      5.214566
  H     -10.753192     -6.981205      5.891333
  H      -8.500589     -7.272669      6.357848
  H      -7.942104     -4.986113      7.085046
  H      -6.762978     -5.846503      6.091410
  H      -7.073104     -3.470931      5.509200
  H      -8.759201     -3.733758      5.095142
  H      -8.673942     -6.184386      3.346059
  H      -9.339615     -4.628048      2.934761
  H      -9.028219     -5.694749      0.836079
  H      -7.437430     -6.322186      1.236475
  H      -7.744848     -4.101075     -0.327098
  H      -6.343854     -4.303140      0.728318
  H      -8.900314     -2.846176      1.563648
  H      -7.418413     -2.047049      1.047062
  H      -6.166427     -2.767622      2.928304
  H      -7.712122     -2.310362      3.598103
  H      -3.063135     -1.232400     10.102902
  H      -3.510771      0.118154      9.037227
  H      -1.784734     -0.328826      9.249493
  H      -2.926080     -1.158375      7.155713
  H      -2.185973     -3.321073      8.983972
  H      -0.971654     -2.356475      8.143468
  H      -2.470092     -2.956273      5.999639
  H      -1.112019     -3.955731      6.520315
  H      -1.370860     -6.092402      7.456927
  H      -2.908761     -6.945125      7.306610
  H      -2.350377     -6.892781      9.594719
  H      -1.965520     -5.189114      9.612906
  H      -4.488059     -6.342851     10.298313
  H      -4.157397     -4.624596     10.081351
  H      -6.038736     -5.235782      8.636411
  H      -5.107387     -6.519967      7.870265
  H      -4.409940     -3.521591      7.864636
  H      -5.140616     -4.346726      6.520599
  N      -4.579051     -2.864654      4.638946
