110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.813649861443
  N      -3.641268     -3.721590      1.936623
  C      -3.518814     -4.834144      1.035510
  C      -2.850487     -6.035971      1.724410
  N      -3.561339     -6.305067      2.966593
  C      -4.813360     -7.016479      2.713170
  C      -5.818192     -6.626234      3.796479
  N      -5.876784     -5.188396      3.869975
  Mo     -4.051437     -4.374478      3.878446
  N      -2.948403     -5.191099      5.396410
  C      -1.975585     -6.071637      4.813550
  C      -2.726490     -7.050962      3.905540
  H      -1.406288     -6.655539      5.544044
  H      -1.227668     -5.519358      4.212452
  H      -3.377061     -7.646828      4.549762
  H      -2.039584     -7.727804      3.377034
  H      -6.777938     -7.100579      3.575958
  H      -5.462848     -7.041409      4.758427
  H      -5.211270     -6.686683      1.753568
  H      -4.652008     -8.103585      2.674215
  H      -2.953389     -4.608749      0.127259
  H      -4.525435     -5.133803      0.710875
  H      -1.818952     -5.767622      1.969931
  H      -2.835523     -6.921186      1.068076
  C       1.199419     -1.758661      2.696077
  N      -0.071886     -1.085293      2.885165
  C      -0.980649     -1.789325      3.781395
  C      -1.705671     -2.959391      3.113541
  C      -2.624420     -2.681846      1.887418
  C      -1.732205     -2.579598      0.628476
  C      -2.454401     -2.141121     -0.646328
  C      -3.199275     -0.831323     -0.427042
  C      -4.137387     -0.989184      0.761452
  C      -3.336288     -1.318158      2.016473
  C     -10.431984     -5.877338      6.116795
  N      -9.171078     -6.444995      5.681409
  C      -8.001821     -5.709240      6.141557
  C      -7.728382     -4.414441      5.370189
  C      -7.186629     -4.552208      3.912393
  C      -8.296656     -5.239874      3.083824
  C      -8.022385     -5.298781      1.581171
  C      -7.422167     -3.986054      1.065807
  C      -7.737073     -2.852392      2.029895
  C      -7.010512     -3.113836      3.346268
  C      -3.558965     -0.709695      8.512085
  N      -2.993152     -1.627906      7.535787
  C      -2.222198     -2.713449      8.139180
  C      -1.891374     -3.774856      7.088181
  C      -2.914290     -4.939355      6.824895
  C      -2.467896     -6.170467      7.652322
  C      -2.697407     -6.011377      9.154712
  C      -4.155925     -5.668731      9.495326
  C      -4.996008     -5.563570      8.226975
  C      -4.370378     -4.593425      7.228447
  H       1.729506     -1.953729      3.641614
  H       1.831359     -1.143420      2.058084
  H       1.028970     -2.711213      2.197025
  H       0.104473     -0.154206      3.250699
  H      -0.432702     -2.184111      4.659667
  H      -1.716289     -1.069479      4.149140
  H      -0.962507     -3.704009      2.816648
  H      -2.394399     -3.413561      3.862681
  H      -1.208241     -3.523624      0.452319
  H      -0.976464     -1.829155      0.866576
  H      -1.717987     -2.028079     -1.447365
  H      -3.175940     -2.896453     -0.963049
  H      -3.761219     -0.566410     -1.325714
  H      -2.484728     -0.029408     -0.224280
  H      -4.706859     -0.069795      0.918667
  H      -4.840751     -1.802449      0.572552
  H      -4.017846     -1.361321      2.865639
  H      -2.596097     -0.533620      2.176819
  H     -10.493299     -5.744578      7.208928
  H     -10.568804     -4.904859      5.646749
  H     -11.241496     -6.530529      5.795655
  H      -9.108845     -7.399865      6.020793
  H      -8.108018     -5.443855      7.210741
  H      -7.134284     -6.360710      6.047422
  H      -6.988313     -3.858407      5.950983
  H      -8.643284     -3.820194      5.341936
  H      -8.510364     -6.233924      3.470662
  H      -9.204259     -4.658079      3.249819
  H      -8.969957     -5.502731      1.074719
  H      -7.351465     -6.127552      1.352042
  H      -7.794834     -3.762657      0.063565
  H      -6.335366     -4.068964      1.015513
  H      -8.816404     -2.768448      2.176511
  H      -7.387318     -1.903090      1.618117
  H      -5.931746     -3.018327      3.159879
  H      -7.321767     -2.366530      4.079790
  H      -4.282716     -1.250340      9.122317
  H      -4.075346      0.091059      7.985296
  H      -2.806218     -0.267792      9.178193
  H      -2.375245     -1.108030      6.916232
  H      -2.816602     -3.133861      8.950570
  H      -1.286138     -2.334358      8.583430
  H      -1.756670     -3.257756      6.133697
  H      -0.929738     -4.226374      7.341737
  H      -1.401579     -6.357924      7.506258
  H      -3.008432     -7.046510      7.289419
  H      -2.408145     -6.946774      9.639403
  H      -2.027749     -5.237877      9.533391
  H      -4.582791     -6.428576     10.152737
  H      -4.203628     -4.717927     10.031232
  H      -5.997322     -5.210041      8.482252
  H      -5.107179     -6.549920      7.775363
  H      -4.434240     -3.592007      7.647123
  H      -4.939277     -4.624841      6.293310
  N      -4.833081     -2.943739      5.249182
  N      -5.292527     -2.102760      6.054892
  H      -4.971509     -1.154091      5.832069
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.846367664231
  N      -3.643664     -3.728101      1.917644
  C      -3.518164     -4.856372      1.017847
  C      -2.854614     -6.046686      1.723433
  N      -3.583226     -6.298613      2.975653
  C      -4.847268     -7.013704      2.722916
  C      -5.854878     -6.601133      3.792672
  N      -5.906443     -5.150731      3.835429
  Mo     -4.082853     -4.341259      3.858429
  N      -2.992519     -5.153954      5.396480
  C      -2.005144     -6.043933      4.823142
  C      -2.748695     -7.038005      3.934669
  H      -1.439956     -6.617212      5.567871
  H      -1.251757     -5.497950      4.222062
  H      -3.403473     -7.626519      4.586390
  H      -2.060831     -7.724182      3.416390
  H      -6.818834     -7.072202      3.571633
  H      -5.514665     -7.001618      4.767754
  H      -5.238554     -6.696581      1.752362
  H      -4.688111     -8.102969      2.700822
  H      -2.944936     -4.637555      0.110364
  H      -4.524711     -5.157301      0.684875
  H      -1.821616     -5.776539      1.974833
  H      -2.834596     -6.943027      1.079808
  C       1.225069     -1.723820      2.788384
  N      -0.058868     -1.055008      2.956198
  C      -0.993551     -1.778631      3.807117
  C      -1.706200     -2.941418      3.110153
  C      -2.613430     -2.679413      1.868699
  C      -1.717196     -2.602157      0.610994
  C      -2.436596     -2.177412     -0.674496
  C      -3.180656     -0.858027     -0.474466
  C      -4.124531     -0.994908      0.717215
  C      -3.328262     -1.311868      1.982757
  C     -10.446391     -5.841329      6.169502
  N      -9.171383     -6.403444      5.748356
  C      -8.013629     -5.608522      6.149111
  C      -7.769413     -4.342907      5.312814
  C      -7.231075     -4.512480      3.850509
  C      -8.311380     -5.249872      3.021591
  C      -8.023589     -5.336032      1.518547
  C      -7.459971     -4.013476      0.972437
  C      -7.819117     -2.866471      1.913393
  C      -7.093701     -3.072453      3.243398
  C      -3.615659     -0.771791      8.623460
  N      -3.032704     -1.650952      7.617798
  C      -2.216768     -2.731207      8.178621
  C      -1.899029     -3.756973      7.089904
  C      -2.918898     -4.932317      6.850685
  C      -2.412862     -6.187387      7.611884
  C      -2.555142     -6.087469      9.133435
  C      -3.996432     -5.781290      9.579190
  C      -4.913781     -5.645523      8.368367
  C      -4.363008     -4.631223      7.365701
  H       1.728652     -1.945947      3.747469
  H       1.880773     -1.089837      2.185008
  H       1.077149     -2.668286      2.254903
  H       0.096935     -0.131278      3.356082
  H      -0.472510     -2.190273      4.697078
  H      -1.741804     -1.062338      4.166754
  H      -0.961740     -3.696821      2.828568
  H      -2.403390     -3.380110      3.853784
  H      -1.193590     -3.555341      0.452250
  H      -0.955631     -1.849938      0.844261
  H      -1.695476     -2.080110     -1.478417
  H      -3.163736     -2.938253     -0.984959
  H      -3.740917     -0.601375     -1.381945
  H      -2.460528     -0.051554     -0.280720
  H      -4.695832     -0.069709      0.862681
  H      -4.834378     -1.811731      0.533211
  H      -4.015551     -1.344457      2.837109
  H      -2.583681     -0.524273      2.141196
  H     -10.498338     -5.642766      7.256849
  H     -10.621551     -4.897244      5.643695
  H     -11.248434     -6.534607      5.900227
  H      -9.076890     -7.337606      6.143991
  H      -8.113623     -5.286809      7.206513
  H      -7.128435     -6.248873      6.082707
  H      -7.033909     -3.746987      5.872249
  H      -8.697569     -3.761760      5.264163
  H      -8.504863     -6.241775      3.434259
  H      -9.238225     -4.686094      3.167685
  H      -8.964520     -5.580531      1.009577
  H      -7.325839     -6.155565      1.311182
  H      -7.833737     -3.824605     -0.040768
  H      -6.365474     -4.062580      0.926504
  H      -8.906389     -2.813960      2.053347
  H      -7.498223     -1.910515      1.481671
  H      -6.020795     -2.934087      3.050848
  H      -7.428833     -2.317655      3.963113
  H      -4.321387     -1.358513      9.223912
  H      -4.168627      0.028928      8.122972
  H      -2.870645     -0.318073      9.299071
  H      -2.437283     -1.101926      6.990361
  H      -2.777265     -3.189207      9.000899
  H      -1.275514     -2.338712      8.607334
  H      -1.813285     -3.207935      6.144732
  H      -0.914898     -4.199912      7.286939
  H      -1.349784     -6.352413      7.398576
  H      -2.961853     -7.063427      7.244990
  H      -2.220504     -7.037638      9.565462
  H      -1.870251     -5.314740      9.500917
  H      -4.372743     -6.572652     10.237588
  H      -4.023990     -4.846999     10.154079
  H      -5.906415     -5.315421      8.696752
  H      -5.042654     -6.622794      7.886979
  H      -4.416605     -3.642908      7.822058
  H      -4.999172     -4.644463      6.480756
  N      -4.815281     -2.836600      5.098133
  N      -5.256846     -1.962182      5.824021
  H      -4.899274     -1.027710      5.558406
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.868273350172
  N      -3.647564     -3.734417      1.940431
  C      -3.530549     -4.857021      1.011290
  C      -2.856918     -6.050679      1.691342
  N      -3.583995     -6.317683      2.958925
  C      -4.860018     -7.035466      2.707257
  C      -5.854481     -6.627154      3.784642
  N      -5.899164     -5.164463      3.829746
  Mo     -4.082739     -4.351465      3.866191
  N      -2.995915     -5.170780      5.386440
  C      -1.997232     -6.072342      4.803606
  C      -2.737543     -7.068577      3.920419
  H      -1.429214     -6.640693      5.548487
  H      -1.245323     -5.524199      4.202871
  H      -3.392576     -7.662365      4.571710
  H      -2.052798     -7.753934      3.394113
  H      -6.824607     -7.089176      3.565401
  H      -5.519130     -7.032318      4.759942
  H      -5.255472     -6.710983      1.737260
  H      -4.698786     -8.125269      2.675743
  H      -2.966172     -4.616993      0.101494
  H      -4.541294     -5.151981      0.678680
  H      -1.819984     -5.782574      1.940780
  H      -2.838904     -6.943484      1.040924
  C       1.252192     -1.729412      2.770459
  N      -0.030481     -1.053166      2.962310
  C      -0.958226     -1.782671      3.819407
  C      -1.678964     -2.938616      3.119343
  C      -2.605008     -2.672333      1.892259
  C      -1.736500     -2.602251      0.617198
  C      -2.481397     -2.164487     -0.653430
  C      -3.212671     -0.835526     -0.430671
  C      -4.134138     -0.966481      0.783800
  C      -3.315384     -1.301470      2.034117
  C     -10.444522     -5.849536      6.169516
  N      -9.166530     -6.421187      5.751795
  C      -8.006397     -5.618774      6.151556
  C      -7.768661     -4.354877      5.308086
  C      -7.237312     -4.516555      3.843699
  C      -8.301453     -5.269870      3.007014
  C      -8.011950     -5.352450      1.500876
  C      -7.466748     -4.018398      0.950449
  C      -7.844217     -2.874610      1.896088
  C      -7.118039     -3.066262      3.231253
  C      -3.616909     -0.757515      8.629630
  N      -3.030590     -1.635687      7.620157
  C      -2.219710     -2.725537      8.176363
  C      -1.900343     -3.758817      7.090682
  C      -2.926151     -4.933562      6.858991
  C      -2.423263     -6.183107      7.633340
  C      -2.568466     -6.060266      9.155688
  C      -4.014104     -5.743712      9.599796
  C      -4.932705     -5.620548      8.385785
  C      -4.378545     -4.618953      7.368436
  H       1.768915     -1.968732      3.723098
  H       1.910008     -1.092488      2.164372
  H       1.097330     -2.671475      2.223767
  H       0.129843     -0.132131      3.372193
  H      -0.433370     -2.207886      4.703716
  H      -1.704545     -1.066862      4.194665
  H      -0.941867     -3.702956      2.826651
  H      -2.366237     -3.375155      3.876672
  H      -1.220343     -3.563047      0.448959
  H      -0.959827     -1.855408      0.840848
  H      -1.755179     -2.072613     -1.475960
  H      -3.224448     -2.921151     -0.954050
  H      -3.790623     -0.566629     -1.328201
  H      -2.477711     -0.032769     -0.249286
  H      -4.698371     -0.035641      0.948554
  H      -4.859582     -1.776842      0.605219
  H      -3.985428     -1.336227      2.909836
  H      -2.558231     -0.518448      2.188782
  H     -10.498274     -5.640329      7.259110
  H     -10.623176     -4.903752      5.636829
  H     -11.255246     -6.542085      5.905491
  H      -9.076008     -7.355590      6.153847
  H      -8.103217     -5.287002      7.209427
  H      -7.115955     -6.261893      6.092910
  H      -7.034984     -3.749187      5.865059
  H      -8.702461     -3.773883      5.256874
  H      -8.488186     -6.265707      3.424391
  H      -9.237540     -4.714440      3.155619
  H      -8.952545     -5.611452      0.991299
  H      -7.303052     -6.168264      1.290815
  H      -7.843443     -3.834797     -0.066348
  H      -6.367233     -4.053353      0.899548
  H      -8.936806     -2.839425      2.036078
  H      -7.540085     -1.907931      1.465699
  H      -6.051001     -2.895161      3.031205
  H      -7.460973     -2.317956      3.958497
  H      -4.333764     -1.347315      9.222700
  H      -4.168772      0.052800      8.133012
  H      -2.875193     -0.306679      9.318623
  H      -2.429659     -1.089568      6.992856
  H      -2.785412     -3.182097      9.002070
  H      -1.275576     -2.338858      8.611075
  H      -1.805300     -3.212008      6.142858
  H      -0.915084     -4.208499      7.292039
  H      -1.357035     -6.353693      7.424517
  H      -2.974550     -7.067342      7.274458
  H      -2.232146     -7.007060      9.601966
  H      -1.877907     -5.281795      9.514837
  H      -4.392532     -6.526454     10.273637
  H      -4.039933     -4.798154     10.164841
  H      -5.929619     -5.283146      8.707973
  H      -5.064637     -6.608592      7.916209
  H      -4.428978     -3.617890      7.809152
  H      -5.023511     -4.636765      6.486987
  N      -4.728129     -2.840759      5.002710
  N      -5.151032     -1.965224      5.687524
  H      -4.776653     -1.024455      5.423886
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.883900640957
  N      -3.646938     -3.741982      1.972572
  C      -3.534852     -4.857873      1.022828
  C      -2.857618     -6.056567      1.681924
  N      -3.585495     -6.337115      2.954193
  C      -4.866461     -7.054986      2.699821
  C      -5.854599     -6.646465      3.778749
  N      -5.894371     -5.176498      3.822529
  Mo     -4.087103     -4.361383      3.879555
  N      -3.010255     -5.187833      5.380156
  C      -2.000974     -6.093517      4.798408
  C      -2.734828     -7.094000      3.918525
  H      -1.433054     -6.652454      5.551529
  H      -1.250012     -5.541681      4.201663
  H      -3.392990     -7.691295      4.564472
  H      -2.050956     -7.777483      3.388647
  H      -6.829192     -7.098434      3.559361
  H      -5.528373     -7.051554      4.756228
  H      -5.258896     -6.726244      1.729231
  H      -4.702695     -8.144466      2.662714
  H      -2.976355     -4.598040      0.114951
  H      -4.547194     -5.144571      0.688441
  H      -1.819814     -5.792351      1.934653
  H      -2.840101     -6.946065      1.027241
  C       1.265549     -1.721488      2.757867
  N      -0.014385     -1.043829      2.967580
  C      -0.931200     -1.778536      3.834603
  C      -1.654674     -2.934687      3.138274
  C      -2.598533     -2.668664      1.923771
  C      -1.756854     -2.605311      0.633495
  C      -2.525702     -2.162562     -0.622236
  C      -3.249470     -0.830623     -0.383660
  C      -4.148661     -0.956064      0.849292
  C      -3.309627     -1.300138      2.083818
  C     -10.429733     -5.822311      6.171609
  N      -9.155217     -6.407183      5.757002
  C      -7.991446     -5.602895      6.149259
  C      -7.758458     -4.347698      5.293417
  C      -7.238121     -4.514824      3.831375
  C      -8.294958     -5.276483      2.994925
  C      -8.005586     -5.365263      1.488780
  C      -7.464903     -4.031358      0.928901
  C      -7.845191     -2.884715      1.870501
  C      -7.119790     -3.066605      3.208651
  C      -3.627573     -0.743630      8.628226
  N      -3.049718     -1.621319      7.612985
  C      -2.240327     -2.715359      8.162431
  C      -1.927255     -3.757711      7.081928
  C      -2.947457     -4.938692      6.859824
  C      -2.424767     -6.179104      7.629800
  C      -2.559664     -6.048049      9.153347
  C      -4.008005     -5.746383      9.607522
  C      -4.937040     -5.641040      8.398573
  C      -4.403170     -4.637496      7.371151
  H       1.793507     -1.969485      3.703218
  H       1.920602     -1.083948      2.147529
  H       1.105926     -2.660932      2.205463
  H       0.148845     -0.124631      3.381020
  H      -0.401365     -2.208236      4.714571
  H      -1.675992     -1.065739      4.221182
  H      -0.924379     -3.705187      2.840202
  H      -2.329550     -3.367197      3.912723
  H      -1.245195     -3.568565      0.459977
  H      -0.970738     -1.861648      0.843900
  H      -1.816041     -2.074767     -1.460490
  H      -3.277754     -2.916838     -0.910435
  H      -3.842785     -0.556523     -1.270559
  H      -2.506701     -0.029808     -0.217273
  H      -4.708245     -0.023687      1.027108
  H      -4.884084     -1.761723      0.680136
  H      -3.960306     -1.336216      2.975137
  H      -2.546371     -0.519883      2.231554
  H     -10.480934     -5.598878      7.259557
  H     -10.608412     -4.880232      5.629847
  H     -11.248416     -6.511269      5.918092
  H      -9.071029     -7.337907      6.168942
  H      -8.080879     -5.258724      7.204483
  H      -7.101599     -6.250030      6.099076
  H      -7.024083     -3.732642      5.839679
  H      -8.692253     -3.763880      5.240451
  H      -8.485850     -6.269235      3.420249
  H      -9.232365     -4.720259      3.143885
  H      -8.946634     -5.630585      0.981499
  H      -7.296737     -6.182944      1.279950
  H      -7.841953     -3.853785     -0.089581
  H      -6.364152     -4.064312      0.873273
  H      -8.939257     -2.852512      2.009804
  H      -7.546836     -1.916191      1.437702
  H      -6.056598     -2.880812      3.003121
  H      -7.460853     -2.318349      3.938279
  H      -4.345867     -1.330177      9.224321
  H      -4.180935      0.071846      8.139341
  H      -2.882200     -0.296220      9.317328
  H      -2.453069     -1.079306      6.979100
  H      -2.802019     -3.164925      8.996105
  H      -1.291038     -2.332462      8.591052
  H      -1.833836     -3.214858      6.131097
  H      -0.939558     -4.205056      7.281800
  H      -1.357610     -6.338162      7.411856
  H      -2.967128     -7.073305      7.278050
  H      -2.205193     -6.987639      9.602881
  H      -1.874188     -5.259453      9.503804
  H      -4.370262     -6.529174     10.291581
  H      -4.042389     -4.797035     10.168082
  H      -5.938498     -5.315368      8.722530
  H      -5.059690     -6.634983      7.936156
  H      -4.462840     -3.630537      7.801396
  H      -5.060801     -4.664113      6.496699
  N      -4.652523     -2.852956      4.897248
  N      -5.072245     -1.951269      5.557126
  H      -4.686425     -1.007283      5.309581
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.893019284653
  N      -3.638076     -3.746228      2.013793
  C      -3.534371     -4.850755      1.045120
  C      -2.860015     -6.061886      1.679009
  N      -3.587341     -6.361205      2.948139
  C      -4.870953     -7.073397      2.689932
  C      -5.855002     -6.661807      3.770239
  N      -5.890441     -5.189187      3.813883
  Mo     -4.090405     -4.376219      3.898449
  N      -3.021020     -5.217431      5.372781
  C      -2.006831     -6.122693      4.790781
  C      -2.736297     -7.123970      3.909803
  H      -1.438887     -6.672689      5.550009
  H      -1.257791     -5.565473      4.198068
  H      -3.397062     -7.726580      4.547573
  H      -2.053067     -7.802800      3.373637
  H      -6.835567     -7.099904      3.550281
  H      -5.538686     -7.067831      4.749616
  H      -5.258833     -6.739722      1.719475
  H      -4.707397     -8.162742      2.647106
  H      -2.981021     -4.570006      0.141583
  H      -4.549101     -5.123510      0.708983
  H      -1.821281     -5.806864      1.936797
  H      -2.846323     -6.944349      1.015471
  C       1.276406     -1.709745      2.735260
  N       0.002477     -1.031541      2.969348
  C      -0.898130     -1.770186      3.851791
  C      -1.626772     -2.929578      3.166006
  C      -2.591624     -2.661471      1.966230
  C      -1.776577     -2.596684      0.660591
  C      -2.570123     -2.151456     -0.578252
  C      -3.295255     -0.824788     -0.323700
  C      -4.171059     -0.951820      0.925124
  C      -3.311304     -1.301139      2.142065
  C     -10.413455     -5.791580      6.169679
  N      -9.143062     -6.388768      5.762287
  C      -7.976120     -5.584411      6.144495
  C      -7.746472     -4.339700      5.275426
  C      -7.236806     -4.515628      3.816557
  C      -8.286562     -5.289015      2.984691
  C      -7.997584     -5.386588      1.479947
  C      -7.464482     -4.054844      0.907785
  C      -7.846310     -2.904334      1.840571
  C      -7.119893     -3.075628      3.179415
  C      -3.627825     -0.740506      8.614786
  N      -3.059893     -1.618993      7.596612
  C      -2.255946     -2.717196      8.139986
  C      -1.948422     -3.768134      7.066290
  C      -2.964657     -4.951836      6.853138
  C      -2.433101     -6.180242      7.631290
  C      -2.562903     -6.025882      9.153211
  C      -4.011888     -5.724093      9.606800
  C      -4.944459     -5.641345      8.398940
  C      -4.418766     -4.650627      7.355443
  H       1.820108     -1.965379      3.669195
  H       1.923560     -1.072104      2.117158
  H       1.107213     -2.645128      2.179548
  H       0.173195     -0.113671      3.382277
  H      -0.357901     -2.200359      4.725045
  H      -1.638951     -1.061117      4.251779
  H      -0.904590     -3.704690      2.861392
  H      -2.282218     -3.359827      3.962269
  H      -1.263809     -3.557058      0.479431
  H      -0.986439     -1.853328      0.858157
  H      -1.878406     -2.061001     -1.430672
  H      -3.324141     -2.907041     -0.855783
  H      -3.903744     -0.549111     -1.199256
  H      -2.552228     -0.021577     -0.171486
  H      -4.729687     -0.021661      1.115006
  H      -4.912400     -1.755402      0.766734
  H      -3.940216     -1.341370      3.045454
  H      -2.548244     -0.519684      2.282723
  H     -10.462832     -5.550760      7.253665
  H     -10.590852     -4.857139      5.615331
  H     -11.237180     -6.478366      5.928057
  H      -9.065896     -7.314037      6.186769
  H      -8.058375     -5.228469      7.196174
  H      -7.088882     -6.235271      6.103717
  H      -7.012578     -3.712793      5.807352
  H      -8.679109     -3.754034      5.221864
  H      -8.482055     -6.276173      3.420173
  H      -9.225023     -4.733328      3.131956
  H      -8.937913     -5.660835      0.976406
  H      -7.288715     -6.204356      1.273719
  H      -7.842544     -3.886881     -0.111622
  H      -6.363691     -4.083127      0.846366
  H      -8.940322     -2.873403      1.979521
  H      -7.554003     -1.936470      1.402984
  H      -6.061271     -2.877682      2.969334
  H      -7.458031     -2.325040      3.907798
  H      -4.345713     -1.319503      9.217167
  H      -4.180217      0.078485      8.131684
  H      -2.876521     -0.297913      9.299880
  H      -2.470567     -1.081447      6.953946
  H      -2.815004     -3.157282      8.980236
  H      -1.301785     -2.340914      8.563388
  H      -1.851855     -3.231791      6.112371
  H      -0.960848     -4.212639      7.269603
  H      -1.366768     -6.336817      7.410386
  H      -2.970422     -7.082654      7.294288
  H      -2.199539     -6.954916      9.616952
  H      -1.879579     -5.230062      9.490213
  H      -4.366560     -6.496247     10.306063
  H      -4.050090     -4.766672     10.152638
  H      -5.948454     -5.318495      8.716722
  H      -5.061848     -6.642771      7.952677
  H      -4.481571     -3.634909      7.765625
  H      -5.083013     -4.685791      6.484522
  N      -4.586559     -2.871036      4.816995
  N      -5.001010     -1.939204      5.466623
  H      -4.590408     -1.007611      5.238949
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.897989938767
  N      -3.614220     -3.756950      2.046451
  C      -3.515583     -4.849777      1.065520
  C      -2.852191     -6.074911      1.681930
  N      -3.583146     -6.392082      2.941292
  C      -4.866577     -7.098478      2.677112
  C      -5.854620     -6.678753      3.752269
  N      -5.890708     -5.206600      3.791234
  Mo     -4.095535     -4.397626      3.909783
  N      -3.034854     -5.253656      5.367956
  C      -2.014864     -6.152604      4.791125
  C      -2.735434     -7.154635      3.903319
  H      -1.449204     -6.694062      5.558226
  H      -1.266186     -5.589293      4.204113
  H      -3.398124     -7.764173      4.531564
  H      -2.047306     -7.826389      3.364715
  H      -6.838773     -7.107089      3.531557
  H      -5.547058     -7.082203      4.734916
  H      -5.246415     -6.766977      1.703241
  H      -4.704407     -8.188126      2.637407
  H      -2.960718     -4.554668      0.168714
  H      -4.531586     -5.108274      0.723870
  H      -1.813254     -5.831421      1.948649
  H      -2.841614     -6.948944      1.007672
  C       1.278267     -1.691099      2.706139
  N       0.011010     -1.012556      2.964606
  C      -0.872550     -1.752498      3.863888
  C      -1.603896     -2.920385      3.194499
  C      -2.584359     -2.654330      2.005719
  C      -1.785538     -2.575809      0.690574
  C      -2.597280     -2.135088     -0.536834
  C      -3.341364     -0.823697     -0.271539
  C      -4.200697     -0.962006      0.986098
  C      -3.325778     -1.308848      2.190782
  C     -10.388576     -5.762166      6.169872
  N      -9.123805     -6.372016      5.767870
  C      -7.951312     -5.571193      6.135451
  C      -7.724975     -4.335026      5.256262
  C      -7.233964     -4.521060      3.795856
  C      -8.291184     -5.294984      2.975504
  C      -8.013892     -5.399607      1.470195
  C      -7.479718     -4.074272      0.886099
  C      -7.841699     -2.917174      1.814993
  C      -7.106855     -3.091128      3.148265
  C      -3.612304     -0.742286      8.607719
  N      -3.055487     -1.622307      7.587070
  C      -2.262739     -2.729841      8.121041
  C      -1.965675     -3.785256      7.048994
  C      -2.983366     -4.967998      6.843242
  C      -2.452684     -6.186783      7.634406
  C      -2.576991     -6.003516      9.153482
  C      -4.023769     -5.687110      9.603962
  C      -4.959350     -5.625777      8.397485
  C      -4.434762     -4.657986      7.333084
  H       1.836985     -1.953829      3.628415
  H       1.916299     -1.052422      2.080839
  H       1.098253     -2.621853      2.147676
  H       0.191298     -0.094730      3.372829
  H      -0.320069     -2.175803      4.732589
  H      -1.611214     -1.047021      4.272630
  H      -0.886329     -3.697596      2.887014
  H      -2.237961     -3.352891      4.010369
  H      -1.260263     -3.526859      0.502526
  H      -1.001370     -1.825312      0.882415
  H      -1.917675     -2.031872     -1.396829
  H      -3.341004     -2.900478     -0.811873
  H      -3.960939     -0.553811     -1.140283
  H      -2.610073     -0.009095     -0.127504
  H      -4.765608     -0.038129      1.183981
  H      -4.940702     -1.768318      0.835326
  H      -3.938291     -1.357034      3.100769
  H      -2.572355     -0.518111      2.328563
  H     -10.432070     -5.501216      7.248752
  H     -10.565125     -4.838033      5.599949
  H     -11.216367     -6.448445      5.944561
  H      -9.052453     -7.291123      6.205610
  H      -8.021738     -5.207761      7.185075
  H      -7.068369     -6.226764      6.096744
  H      -6.987091     -3.700184      5.771617
  H      -8.654609     -3.744815      5.210083
  H      -8.499838     -6.274837      3.419775
  H      -9.223965     -4.730971      3.126713
  H      -8.959242     -5.672220      0.976168
  H      -7.314436     -6.223060      1.259046
  H      -7.865353     -3.910001     -0.130529
  H      -6.380322     -4.108421      0.810074
  H      -8.933697     -2.873058      1.961102
  H      -7.545549     -1.953460      1.372612
  H      -6.049373     -2.895663      2.931900
  H      -7.430349     -2.334783      3.876936
  H      -4.332123     -1.312061      9.214580
  H      -4.158143      0.082519      8.129108
  H      -2.853394     -0.309586      9.289474
  H      -2.474192     -1.089633      6.935121
  H      -2.820483     -3.161616      8.965350
  H      -1.302503     -2.366012      8.541096
  H      -1.864249     -3.253507      6.093541
  H      -0.979409     -4.229754      7.253921
  H      -1.388794     -6.351309      7.410704
  H      -2.993703     -7.092708      7.316165
  H      -2.213994     -6.922967      9.635158
  H      -1.889329     -5.205917      9.474465
  H      -4.378031     -6.441818     10.321133
  H      -4.057640     -4.719446     10.130345
  H      -5.963707     -5.299109      8.707610
  H      -5.077054     -6.635252      7.971833
  H      -4.496721     -3.632348      7.717572
  H      -5.103026     -4.702522      6.464950
  N      -4.562832     -2.872958      4.778986
  N      -4.977142     -1.922433      5.425437
  H      -4.517741     -1.012964      5.232192
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.901679508544
  N      -3.594893     -3.758297      2.087160
  C      -3.508898     -4.836855      1.093248
  C      -2.858168     -6.077340      1.688305
  N      -3.589183     -6.413579      2.937228
  C      -4.874201     -7.110534      2.669655
  C      -5.864247     -6.685039      3.742428
  N      -5.900302     -5.215008      3.779597
  Mo     -4.108342     -4.411371      3.929423
  N      -3.044213     -5.287049      5.365664
  C      -2.024412     -6.180157      4.788533
  C      -2.742825     -7.177970      3.894346
  H      -1.460032     -6.718187      5.559089
  H      -1.276232     -5.612874      4.204361
  H      -3.404771     -7.794904      4.515543
  H      -2.052088     -7.842454      3.350112
  H      -6.853019     -7.103107      3.521016
  H      -5.562143     -7.090208      4.725837
  H      -5.248778     -6.779323      1.693622
  H      -4.717429     -8.200933      2.631901
  H      -2.953019     -4.530693      0.201332
  H      -4.528534     -5.079011      0.749632
  H      -1.817430     -5.848429      1.960270
  H      -2.855323     -6.939617      0.999042
  C       1.275892     -1.655487      2.675771
  N       0.013128     -0.977324      2.951190
  C      -0.854019     -1.713571      3.868737
  C      -1.588331     -2.896075      3.226508
  C      -2.580334     -2.641213      2.045574
  C      -1.791675     -2.562645      0.722626
  C      -2.613029     -2.136097     -0.501794
  C      -3.370911     -0.834202     -0.242111
  C      -4.219018     -0.968549      1.021643
  C      -3.335793     -1.304377      2.221717
  C     -10.386489     -5.753122      6.148023
  N      -9.116089     -6.363994      5.768793
  C      -7.949594     -5.554428      6.130107
  C      -7.727348     -4.326995      5.240261
  C      -7.240935     -4.524453      3.781255
  C      -8.293010     -5.309488      2.967386
  C      -8.008969     -5.425846      1.465346
  C      -7.478562     -4.105027      0.870247
  C      -7.840663     -2.940019      1.786613
  C      -7.108287     -3.105857      3.121255
  C      -3.573142     -0.756551      8.601533
  N      -3.019771     -1.637015      7.581765
  C      -2.244388     -2.756155      8.109647
  C      -1.959233     -3.812739      7.036250
  C      -2.987461     -4.985808      6.835326
  C      -2.472636     -6.205059      7.636778
  C      -2.589180     -6.000876      9.153820
  C      -4.028450     -5.651359      9.602930
  C      -4.967557     -5.591921      8.399687
  C      -4.431884     -4.651289      7.317474
  H       1.846679     -1.919370      3.589793
  H       1.905421     -1.016774      2.042738
  H       1.088713     -2.585000      2.118707
  H       0.201211     -0.056761      3.349211
  H      -0.288756     -2.121444      4.736788
  H      -1.592052     -1.009021      4.279357
  H      -0.873763     -3.676481      2.921428
  H      -2.195663     -3.327389      4.063373
  H      -1.256740     -3.508237      0.538242
  H      -1.011809     -1.806052      0.904885
  H      -1.940543     -2.030783     -1.366709
  H      -3.348048     -2.911265     -0.771105
  H      -3.996755     -0.576375     -1.109534
  H      -2.649199     -0.009435     -0.110407
  H      -4.785426     -0.045412      1.216320
  H      -4.961116     -1.774613      0.883243
  H      -3.936635     -1.345480      3.135659
  H      -2.588295     -0.506266      2.350377
  H     -10.438031     -5.465873      7.219327
  H     -10.565806     -4.845420      5.554242
  H     -11.207762     -6.450114      5.934822
  H      -9.044705     -7.273778      6.225255
  H      -8.022407     -5.181832      7.176216
  H      -7.064707     -6.207073      6.102683
  H      -6.994575     -3.678186      5.745136
  H      -8.658287     -3.739233      5.192528
  H      -8.509213     -6.282663      3.422396
  H      -9.226743     -4.744344      3.109772
  H      -8.950915     -5.707801      0.970521
  H      -7.307601     -6.249201      1.261914
  H      -7.862183     -3.952466     -0.148661
  H      -6.378985     -4.135620      0.792502
  H      -8.932560     -2.890720      1.928965
  H      -7.543178     -1.980119      1.338255
  H      -6.050502     -2.907864      2.909438
  H      -7.429870     -2.342315      3.843318
  H      -4.301965     -1.318606      9.203815
  H      -4.105731      0.076283      8.123433
  H      -2.812121     -0.337057      9.288613
  H      -2.440777     -1.108385      6.925617
  H      -2.806998     -3.180907      8.953238
  H      -1.278938     -2.409344      8.532699
  H      -1.850146     -3.282473      6.081112
  H      -0.976433     -4.263428      7.241700
  H      -1.413559     -6.390828      7.409683
  H      -3.029931     -7.105405      7.333258
  H      -2.240674     -6.918797      9.648291
  H      -1.885613     -5.213699      9.463657
  H      -4.393295     -6.387137     10.333605
  H      -4.043168     -4.676206     10.115373
  H      -5.966971     -5.248848      8.705703
  H      -5.101118     -6.605711      7.990034
  H      -4.479354     -3.616538      7.679474
  H      -5.104797     -4.694767      6.452864
  N      -4.559054     -2.862273      4.779949
  N      -4.975750     -1.908108      5.432292
  H      -4.469425     -1.019375      5.274697
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.904309546465
  N      -3.569862     -3.772847      2.115664
  C      -3.488828     -4.843368      1.114676
  C      -2.850384     -6.092082      1.700357
  N      -3.587478     -6.440191      2.938343
  C      -4.872250     -7.132243      2.665127
  C      -5.870605     -6.700707      3.728891
  N      -5.911094     -5.231302      3.759742
  Mo     -4.123354     -4.428453      3.938351
  N      -3.051445     -5.310291      5.363241
  C      -2.029522     -6.201320      4.793573
  C      -2.743773     -7.200129      3.897847
  H      -1.469074     -6.734804      5.570322
  H      -1.279202     -5.634809      4.210630
  H      -3.405090     -7.821151      4.515754
  H      -2.047590     -7.860821      3.355547
  H      -6.859594     -7.117040      3.505845
  H      -5.572612     -7.103510      4.714467
  H      -5.238493     -6.806887      1.683824
  H      -4.719820     -8.223581      2.635668
  H      -2.927493     -4.534791      0.227848
  H      -4.509171     -5.077123      0.765900
  H      -1.809376     -5.872658      1.979565
  H      -2.849626     -6.945458      0.999700
  C       1.272534     -1.608226      2.651595
  N       0.007702     -0.934382      2.928583
  C      -0.847968     -1.664601      3.860195
  C      -1.578233     -2.866988      3.248409
  C      -2.574924     -2.635851      2.069793
  C      -1.784801     -2.551745      0.745211
  C      -2.603445     -2.135770     -0.484257
  C      -3.379200     -0.844161     -0.231961
  C      -4.228983     -0.982959      1.029002
  C      -3.347365     -1.308239      2.232373
  C     -10.378091     -5.764266      6.133483
  N      -9.106174     -6.377988      5.763998
  C      -7.939361     -5.568277      6.121929
  C      -7.721149     -4.339852      5.233949
  C      -7.249776     -4.535820      3.769976
  C      -8.313566     -5.310931      2.961566
  C      -8.041026     -5.422975      1.457714
  C      -7.507283     -4.103896      0.863737
  C      -7.849255     -2.939058      1.787965
  C      -7.108475     -3.118603      3.116034
  C      -3.518371     -0.764997      8.601948
  N      -2.966410     -1.647218      7.584116
  C      -2.215352     -2.782127      8.109139
  C      -1.944758     -3.838316      7.031556
  C      -2.991489     -4.993915      6.829275
  C      -2.505358     -6.219064      7.641140
  C      -2.619721     -6.002072      9.156700
  C      -4.050017     -5.611959      9.600162
  C      -4.987105     -5.542350      8.396512
  C      -4.430939     -4.628047      7.302581
  H       1.847794     -1.865011      3.564916
  H       1.896717     -0.969188      2.013543
  H       1.088399     -2.541362      2.099496
  H       0.195548     -0.008181      3.313512
  H      -0.274038     -2.049883      4.733527
  H      -1.591104     -0.960438      4.262738
  H      -0.859963     -3.647727      2.951173
  H      -2.159862     -3.292975      4.101808
  H      -1.235945     -3.490469      0.566300
  H      -1.013660     -1.786469      0.927675
  H      -1.927618     -2.022941     -1.345771
  H      -3.326509     -2.919651     -0.760251
  H      -4.003694     -0.596110     -1.103315
  H      -2.669658     -0.008586     -0.100729
  H      -4.800394     -0.061892      1.219465
  H      -4.968950     -1.790265      0.891404
  H      -3.947345     -1.344104      3.146760
  H      -2.607995     -0.501401      2.357901
  H     -10.430925     -5.461966      7.200525
  H     -10.558635     -4.865950      5.525936
  H     -11.197096     -6.466537      5.929436
  H      -9.036182     -7.284068      6.228219
  H      -8.007181     -5.198042      7.169468
  H      -7.054652     -6.221370      6.090710
  H      -6.984910     -3.689267      5.732739
  H      -8.651184     -3.749339      5.197115
  H      -8.540029     -6.281740      3.416734
  H      -9.241786     -4.737663      3.110740
  H      -8.988021     -5.697947      0.968409
  H      -7.347347     -6.250207      1.244048
  H      -7.899086     -3.945502     -0.151278
  H      -6.409062     -4.141738      0.772932
  H      -8.939417     -2.877552      1.938517
  H      -7.545718     -1.979875      1.342274
  H      -6.049354     -2.925059      2.903697
  H      -7.418556     -2.354481      3.843201
  H      -4.264298     -1.318819      9.191201
  H      -4.029849      0.080182      8.122616
  H      -2.759012     -0.363913      9.302140
  H      -2.380690     -1.124156      6.929586
  H      -2.789536     -3.200499      8.947786
  H      -1.245483     -2.457465      8.540764
  H      -1.823854     -3.306467      6.078814
  H      -0.968469     -4.303287      7.237399
  H      -1.451242     -6.432415      7.415608
  H      -3.084337     -7.107913      7.344318
  H      -2.295643     -6.924267      9.659864
  H      -1.896185     -5.231842      9.463146
  H      -4.433945     -6.330419     10.338327
  H      -4.040633     -4.632162     10.104081
  H      -5.980111     -5.177055      8.697311
  H      -5.142008     -6.557603      7.997585
  H      -4.460147     -3.586284      7.646308
  H      -5.105513     -4.667102      6.438824
  N      -4.573104     -2.861390      4.770963
  N      -5.001874     -1.913784      5.423592
  H      -4.455399     -1.041039      5.304690
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.906367056024
  N      -3.554306     -3.770225      2.160546
  C      -3.494125     -4.825079      1.143069
  C      -2.869609     -6.088653      1.707883
  N      -3.603915     -6.449353      2.941916
  C      -4.892990     -7.131959      2.671157
  C      -5.891266     -6.696190      3.733589
  N      -5.927451     -5.227199      3.759740
  Mo     -4.138982     -4.433707      3.962133
  N      -3.051165     -5.331487      5.365422
  C      -2.033499     -6.220614      4.788660
  C      -2.756181     -7.213527      3.892674
  H      -1.472202     -6.758957      5.561246
  H      -1.283943     -5.654484      4.203826
  H      -3.413036     -7.838501      4.511682
  H      -2.062118     -7.871467      3.343854
  H      -6.882310     -7.108147      3.508835
  H      -5.595839     -7.101001      4.719098
  H      -5.257035     -6.806903      1.688563
  H      -4.750686     -8.224824      2.644578
  H      -2.932103     -4.512798      0.257697
  H      -4.519616     -5.042565      0.796633
  H      -1.824732     -5.885234      1.984974
  H      -2.881324     -6.928510      0.990788
  C       1.276597     -1.565129      2.627379
  N       0.013057     -0.891013      2.912074
  C      -0.831593     -1.614514      3.857432
  C      -1.566017     -2.830471      3.275148
  C      -2.574270     -2.620989      2.104772
  C      -1.793085     -2.538134      0.773395
  C      -2.619648     -2.138420     -0.455675
  C      -3.410149     -0.854607     -0.209372
  C      -4.251187     -0.992880      1.057346
  C      -3.359698     -1.300874      2.258008
  C     -10.394483     -5.758524      6.092809
  N      -9.105262     -6.362288      5.768463
  C      -7.957809     -5.524310      6.122408
  C      -7.746642     -4.311909      5.211730
  C      -7.263936     -4.531294      3.753587
  C      -8.316142     -5.325291      2.950084
  C      -8.021684     -5.466635      1.452742
  C      -7.487240     -4.156915      0.838482
  C      -7.843512     -2.974535      1.735216
  C      -7.118332     -3.126744      3.074683
  C      -3.467034     -0.782307      8.590090
  N      -2.915614     -1.670210      7.576909
  C      -2.177149     -2.810983      8.106625
  C      -1.917856     -3.869684      7.028573
  C      -2.979281     -5.010479      6.829896
  C      -2.515574     -6.243699      7.644292
  C      -2.620966     -6.024631      9.160138
  C      -4.040364     -5.600963      9.607718
  C      -4.981290     -5.516314      8.408315
  C      -4.412928     -4.620313      7.305650
  H       1.857363     -1.820323      3.537868
  H       1.896466     -0.925761      1.985272
  H       1.090076     -2.499390      2.077662
  H       0.205240      0.038245      3.287332
  H      -0.247058     -1.983586      4.731399
  H      -1.574975     -0.908736      4.257464
  H      -0.846840     -3.611649      2.977976
  H      -2.121092     -3.250322      4.144578
  H      -1.234826     -3.472415      0.598539
  H      -1.028696     -1.764144      0.947325
  H      -1.947122     -2.022366     -1.319551
  H      -3.334169     -2.931869     -0.727783
  H      -4.041503     -0.620816     -1.079918
  H      -2.711415     -0.008251     -0.088161
  H      -4.825973     -0.073084      1.245396
  H      -4.989585     -1.803987      0.929966
  H      -3.953138     -1.328485      3.177995
  H      -2.627477     -0.485311      2.370005
  H     -10.470902     -5.416292      7.146311
  H     -10.580647     -4.888434      5.446851
  H     -11.196095     -6.484501      5.902933
  H      -9.028692     -7.251548      6.263318
  H      -8.044759     -5.132912      7.160945
  H      -7.062330     -6.163575      6.116092
  H      -7.022753     -3.642401      5.703560
  H      -8.682734     -3.731842      5.157296
  H      -8.545305     -6.287233      3.423328
  H      -9.248441     -4.752357      3.074564
  H      -8.959525     -5.758609      0.955462
  H      -7.319373     -6.293568      1.265876
  H      -7.868524     -4.021663     -0.183994
  H      -6.387158     -4.190721      0.759290
  H      -8.935520     -2.911397      1.871548
  H      -7.536021     -2.023700      1.274344
  H      -6.056694     -2.933255      2.873840
  H      -7.438460     -2.348039      3.782120
  H      -4.225252     -1.329067      9.170926
  H      -3.963680      0.069288      8.106333
  H      -2.710630     -0.390303      9.299144
  H      -2.326167     -1.153399      6.920889
  H      -2.758494     -3.223250      8.943368
  H      -1.204876     -2.498406      8.542544
  H      -1.793949     -3.336992      6.076554
  H      -0.945232     -4.344998      7.230213
  H      -1.467280     -6.480616      7.415218
  H      -3.115468     -7.119762      7.350178
  H      -2.317401     -6.953950      9.663199
  H      -1.878650     -5.271556      9.464841
  H      -4.437932     -6.307829     10.350133
  H      -4.006753     -4.620242     10.109232
  H      -5.966370     -5.132019      8.711637
  H      -5.158164     -6.530473      8.014578
  H      -4.425357     -3.574287      7.637594
  H      -5.092931     -4.655833      6.445402
  N      -4.580825     -2.860900      4.798769
  N      -5.017200     -1.927583      5.461719
  H      -4.434052     -1.069951      5.394802
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.911806574738
  N      -3.522846     -3.780278      2.192376
  C      -3.472474     -4.825615      1.163064
  C      -2.868434     -6.101433      1.721481
  N      -3.613118     -6.465520      2.948603
  C      -4.904810     -7.140212      2.669726
  C      -5.912798     -6.698110      3.721005
  N      -5.945349     -5.226987      3.743962
  Mo     -4.154935     -4.439453      3.972374
  N      -3.057126     -5.343198      5.369055
  C      -2.041668     -6.239142      4.797063
  C      -2.769554     -7.230978      3.902113
  H      -1.486735     -6.781025      5.571761
  H      -1.286828     -5.679991      4.212337
  H      -3.427716     -7.853852      4.522213
  H      -2.075368     -7.891957      3.356656
  H      -6.902517     -7.109541      3.489064
  H      -5.625303     -7.103279      4.708612
  H      -5.257259     -6.818255      1.681634
  H      -4.772459     -8.234644      2.650385
  H      -2.900201     -4.515946      0.283378
  H      -4.498634     -5.029533      0.809411
  H      -1.822504     -5.912796      2.004900
  H      -2.885983     -6.931813      0.993341
  C       1.287924     -1.516574      2.606107
  N       0.021394     -0.845012      2.886609
  C      -0.815390     -1.558874      3.845053
  C      -1.546043     -2.791999      3.293494
  C      -2.559978     -2.614872      2.125021
  C      -1.779306     -2.535042      0.792182
  C      -2.603537     -2.149396     -0.443195
  C      -3.408668     -0.871874     -0.207567
  C      -4.252275     -1.011018      1.057734
  C      -3.360378     -1.301798      2.262784
  C     -10.388210     -5.799501      6.063310
  N      -9.088170     -6.390618      5.757615
  C      -7.953590     -5.535908      6.114747
  C      -7.757447     -4.319423      5.206413
  C      -7.281440     -4.532227      3.744383
  C      -8.339581     -5.322840      2.945600
  C      -8.054357     -5.461849      1.446117
  C      -7.523742     -4.150800      0.830821
  C      -7.870139     -2.968923      1.733722
  C      -7.138879     -3.124297      3.069903
  C      -3.406036     -0.776252      8.573877
  N      -2.859941     -1.675808      7.567067
  C      -2.146358     -2.828460      8.107524
  C      -1.901620     -3.893663      7.031656
  C      -2.980685     -5.016490      6.833471
  C      -2.541446     -6.256797      7.651013
  C      -2.641354     -6.036883      9.166872
  C      -4.051032     -5.583779      9.616016
  C      -4.991915     -5.485379      8.417838
  C      -4.411054     -4.604455      7.309475
  H       1.869238     -1.762136      3.519157
  H       1.905097     -0.878507      1.959963
  H       1.105873     -2.456188      2.063748
  H       0.211469      0.089898      3.248519
  H      -0.224457     -1.906407      4.724072
  H      -1.563497     -0.851529      4.234516
  H      -0.821362     -3.572081      3.003491
  H      -2.082235     -3.200450      4.175805
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  H      -1.022892     -1.752432      0.963401
  H      -1.926339     -2.029851     -1.303133
  H      -3.308873     -2.950032     -0.718452
  H      -4.039694     -0.651060     -1.081905
  H      -2.720516     -0.016477     -0.088934
  H      -4.832438     -0.093084      1.239902
  H      -4.985883     -1.826130      0.932584
  H      -3.955009     -1.321930      3.183621
  H      -2.636740     -0.477331      2.365997
  H     -10.476848     -5.441609      7.110672
  H     -10.581192     -4.943059      5.401054
  H     -11.177467     -6.540599      5.879701
  H      -9.004482     -7.274266      6.261276
  H      -8.047301     -5.146608      7.153576
  H      -7.048851     -6.162583      6.107462
  H      -7.036850     -3.646880      5.698670
  H      -8.698379     -3.746365      5.157815
  H      -8.565751     -6.285643      3.419455
  H      -9.270515     -4.748750      3.075017
  H      -8.994718     -5.753854      0.953594
  H      -7.351999     -6.287672      1.253618
  H      -7.914166     -4.012854     -0.187919
  H      -6.424727     -4.186940      0.741249
  H      -8.961070     -2.902896      1.877166
  H      -7.562391     -2.018161      1.272541
  H      -6.076897     -2.929652      2.868695
  H      -7.457787     -2.346595      3.779272
  H      -4.186377     -1.307655      9.140174
  H      -3.875091      0.087650      8.083955
  H      -2.653535     -0.402003      9.296856
  H      -2.254731     -1.171349      6.915646
  H      -2.742521     -3.228911      8.939844
  H      -1.172061     -2.534424      8.551650
  H      -1.769905     -3.361786      6.080186
  H      -0.936276     -4.384797      7.232149
  H      -1.498346     -6.515843      7.421448
  H      -3.160371     -7.119629      7.356259
  H      -2.357918     -6.973275      9.668725
  H      -1.883276     -5.299463      9.471876
  H      -4.462291     -6.280780     10.360611
  H      -3.996972     -4.603004     10.115907
  H      -5.970366     -5.084139      8.721387
  H      -5.186537     -6.497853      8.027658
  H      -4.410137     -3.555485      7.631886
  H      -5.094522     -4.639389      6.451027
  N      -4.597510     -2.860569      4.803848
  N      -5.046892     -1.936902      5.467746
  H      -4.437844     -1.092581      5.452138
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.903636970163
  N      -3.495537     -3.746116      2.172423
  C      -3.449172     -4.814657      1.120125
  C      -2.875804     -6.119299      1.687884
  N      -3.638562     -6.479720      2.929638
  C      -4.954632     -7.149550      2.647951
  C      -5.975660     -6.700333      3.709451
  N      -5.989578     -5.196009      3.749403
  Mo     -4.168569     -4.387604      3.982083
  N      -3.065036     -5.345081      5.386792
  C      -2.048924     -6.287909      4.811127
  C      -2.799288     -7.267341      3.895698
  H      -1.511850     -6.843739      5.587533
  H      -1.279314     -5.743194      4.233671
  H      -3.475180     -7.876758      4.508895
  H      -2.116816     -7.940217      3.351439
  H      -6.967372     -7.099865      3.470846
  H      -5.697195     -7.114182      4.695970
  H      -5.298889     -6.819394      1.659534
  H      -4.832963     -8.244619      2.624847
  H      -2.865178     -4.512108      0.247870
  H      -4.477423     -4.994897      0.757706
  H      -1.829777     -5.950049      1.980232
  H      -2.903864     -6.949925      0.961836
  C       1.341686     -1.470781      2.634932
  N       0.074455     -0.795985      2.895953
  C      -0.774942     -1.501874      3.849477
  C      -1.498480     -2.736365      3.296815
  C      -2.508551     -2.574285      2.104159
  C      -1.714524     -2.511012      0.780167
  C      -2.528578     -2.142287     -0.466103
  C      -3.341327     -0.867506     -0.256576
  C      -4.197149     -0.994900      1.001309
  C      -3.315293     -1.263517      2.219225
  C     -10.424765     -5.898140      6.084446
  N      -9.102298     -6.439818      5.788687
  C      -8.004723     -5.534793      6.129754
  C      -7.848060     -4.323107      5.206277
  C      -7.358242     -4.526854      3.744050
  C      -8.374907     -5.354317      2.930566
  C      -8.057897     -5.475062      1.436260
  C      -7.574783     -4.139446      0.832503
  C      -7.991412     -2.980078      1.729935
  C      -7.271070     -3.110266      3.071418
  C      -3.393653     -0.801987      8.521314
  N      -2.829307     -1.715734      7.540891
  C      -2.115368     -2.856054      8.110267
  C      -1.873528     -3.925181      7.044146
  C      -2.970009     -5.031436      6.868089
  C      -2.545223     -6.282635      7.677608
  C      -2.614509     -6.061053      9.194941
  C      -4.003288     -5.577213      9.671707
  C      -4.964086     -5.455177      8.493045
  C      -4.382441     -4.587280      7.375885
  H       1.911289     -1.713158      3.555278
  H       1.967930     -0.838368      1.993241
  H       1.163627     -2.411717      2.095535
  H       0.259319      0.139927      3.257145
  H      -0.197545     -1.846448      4.737417
  H      -1.524247     -0.789891      4.224759
  H      -0.772593     -3.518516      3.022259
  H      -2.053888     -3.140109      4.190705
  H      -1.145686     -3.441800      0.629257
  H      -0.960434     -1.726397      0.949956
  H      -1.843861     -2.031855     -1.320464
  H      -3.228381     -2.948315     -0.736189
  H      -3.964453     -0.663182     -1.139569
  H      -2.659159     -0.007679     -0.143354
  H      -4.785286     -0.079640      1.164639
  H      -4.925310     -1.820030      0.879330
  H      -3.917256     -1.277273      3.131408
  H      -2.596878     -0.435498      2.321109
  H     -10.528526     -5.525455      7.124475
  H     -10.654259     -5.063171      5.408180
  H     -11.182836     -6.673414      5.915285
  H      -8.982379     -7.309741      6.308700
  H      -8.115412     -5.133954      7.161628
  H      -7.078072     -6.125045      6.133245
  H      -7.149760     -3.621958      5.698000
  H      -8.806569     -3.782847      5.148889
  H      -8.568794     -6.325538      3.397339
  H      -9.329597     -4.818571      3.047992
  H      -8.975878     -5.804130      0.926239
  H      -7.318220     -6.269958      1.255769
  H      -7.954306     -4.015114     -0.191358
  H      -6.471433     -4.122792      0.761275
  H      -9.085791     -2.964006      1.856955
  H      -7.720554     -2.015091      1.276887
  H      -6.223552     -2.863375      2.870690
  H      -7.627672     -2.353564      3.784030
  H      -4.181722     -1.328527      9.080844
  H      -3.858485      0.050304      8.009266
  H      -2.654575     -0.412653      9.248327
  H      -2.214932     -1.221821      6.887946
  H      -2.714738     -3.247656      8.943675
  H      -1.145176     -2.554028      8.555998
  H      -1.746755     -3.398641      6.089253
  H      -0.911522     -4.423497      7.235402
  H      -1.511987     -6.563164      7.433678
  H      -3.185108     -7.131692      7.391583
  H      -2.341836     -7.003608      9.690038
  H      -1.836061     -5.340762      9.485848
  H      -4.415106     -6.264272     10.423889
  H      -3.916569     -4.598665     10.169566
  H      -5.924838     -5.029134      8.815723
  H      -5.192963     -6.460090      8.104221
  H      -4.348662     -3.539253      7.701311
  H      -5.087934     -4.604531      6.539638
  N      -4.591861     -2.798329      4.815915
  N      -5.023374     -1.838971      5.481791
  H      -4.403361     -1.009498      5.467104
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.906089444303
  N      -3.479967     -3.753565      2.180765
  C      -3.439278     -4.818308      1.127766
  C      -2.871765     -6.123852      1.695157
  N      -3.636752     -6.483187      2.934020
  C      -4.951610     -7.152258      2.652883
  C      -5.975499     -6.696851      3.707286
  N      -5.991884     -5.194355      3.734057
  Mo     -4.172686     -4.390367      3.977332
  N      -3.066337     -5.340903      5.383240
  C      -2.047549     -6.279770      4.812555
  C      -2.796390     -7.264275      3.902280
  H      -1.510730     -6.833553      5.590691
  H      -1.278416     -5.735808      4.233687
  H      -3.469496     -7.873615      4.518947
  H      -2.111171     -7.937532      3.361601
  H      -6.965616     -7.101577      3.470114
  H      -5.696776     -7.102860      4.696935
  H      -5.292345     -6.829204      1.660757
  H      -4.833066     -8.247950      2.638738
  H      -2.852389     -4.519579      0.255826
  H      -4.467950     -4.995652      0.764856
  H      -1.825404     -5.958011      1.988501
  H      -2.901111     -6.951704      0.965766
  C       1.346864     -1.454876      2.614898
  N       0.078752     -0.779535      2.873131
  C      -0.768385     -1.479122      3.832638
  C      -1.491420     -2.721316      3.295720
  C      -2.503435     -2.575203      2.105439
  C      -1.709841     -2.513712      0.780680
  C      -2.522642     -2.150677     -0.468386
  C      -3.341782     -0.878444     -0.263231
  C      -4.198629     -1.006334      0.994360
  C      -3.316538     -1.267610      2.213964
  C     -10.386665     -5.922824      6.091914
  N      -9.057940     -6.451905      5.799669
  C      -7.970049     -5.531586      6.132560
  C      -7.834093     -4.320548      5.205078
  C      -7.357600     -4.524751      3.738308
  C      -8.385311     -5.349100      2.935695
  C      -8.084409     -5.472274      1.437976
  C      -7.603000     -4.138733      0.827612
  C      -8.002607     -2.975781      1.729613
  C      -7.270619     -3.107977      3.065103
  C      -3.364218     -0.804429      8.555583
  N      -2.807678     -1.716157      7.567866
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  C      -1.875578     -3.931721      7.053174
  C      -2.980382     -5.027240      6.864322
  C      -2.575543     -6.284573      7.674671
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  C      -4.046250     -5.574350      9.657733
  C      -4.994829     -5.440415      8.470448
  C      -4.396208     -4.575240      7.359920
  H       1.915609     -1.693544      3.537014
  H       1.973267     -0.823605      1.971964
  H       1.170115     -2.398151      2.078709
  H       0.263785      0.158976      3.227491
  H      -0.188649     -1.812907      4.723558
  H      -1.519719     -0.765437      4.201611
  H      -0.763165     -3.503325      3.024414
  H      -2.037074     -3.118221      4.194302
  H      -1.137653     -3.443395      0.633087
  H      -0.958898     -1.725617      0.949276
  H      -1.835472     -2.038254     -1.320738
  H      -3.218501     -2.959652     -0.740529
  H      -3.965018     -0.679974     -1.147708
  H      -2.664379     -0.014527     -0.151283
  H      -4.788327     -0.091390      1.155649
  H      -4.925115     -1.832562      0.873484
  H      -3.919443     -1.277842      3.126920
  H      -2.601874     -0.435631      2.311464
  H     -10.492750     -5.538877      7.127746
  H     -10.627452     -5.099152      5.405423
  H     -11.135003     -6.710044      5.933914
  H      -8.926823     -7.316043      6.326571
  H      -8.079608     -5.129225      7.164114
  H      -7.035564     -6.110136      6.131001
  H      -7.136835     -3.613597      5.689320
  H      -8.797770     -3.788313      5.155946
  H      -8.576744     -6.319666      3.405796
  H      -9.336990     -4.809843      3.061475
  H      -9.008577     -5.799186      0.937664
  H      -7.348594     -6.269364      1.250522
  H      -7.995065     -4.013562     -0.191555
  H      -6.500825     -4.127895      0.742130
  H      -9.095567     -2.952970      1.868035
  H      -7.730321     -2.012853      1.272605
  H      -6.222369     -2.866335      2.857889
  H      -7.619091     -2.348689      3.779267
  H      -4.163940     -1.326129      9.103585
  H      -3.812960      0.060684      8.050198
  H      -2.624859     -0.433705      9.292356
  H      -2.184665     -1.224020      6.921715
  H      -2.717292     -3.264050      8.956278
  H      -1.137878     -2.584592      8.583706
  H      -1.743316     -3.395816      6.104176
  H      -0.917866     -4.440688      7.239844
  H      -1.542722     -6.574817      7.439484
  H      -3.221773     -7.125520      7.378069
  H      -2.400389     -7.018196      9.684965
  H      -1.874894     -5.358931      9.494725
  H      -4.472259     -6.259934     10.403680
  H      -3.954821     -4.598353     10.160126
  H      -5.955193     -5.007366      8.785636
  H      -5.228743     -6.442568      8.076904
  H      -4.360421     -3.527313      7.684892
  H      -5.093969     -4.590058      6.516262
  N      -4.601173     -2.797572      4.805328
  N      -5.042479     -1.844742      5.467724
  H      -4.393518     -1.036829      5.513308
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.908429267072
  N      -3.476503     -3.758494      2.190588
  C      -3.439376     -4.818339      1.136231
  C      -2.874334     -6.124565      1.701079
  N      -3.640859     -6.485151      2.936577
  C      -4.953593     -7.152883      2.652020
  C      -5.979022     -6.696195      3.701714
  N      -5.996558     -5.196133      3.723805
  Mo     -4.179771     -4.396338      3.977104
  N      -3.074442     -5.343298      5.382991
  C      -2.055490     -6.278761      4.813860
  C      -2.802389     -7.264581      3.905442
  H      -1.518326     -6.831747      5.592480
  H      -1.287070     -5.734285      4.234590
  H      -3.475048     -7.874068      4.522626
  H      -2.115693     -7.937771      3.366375
  H      -6.968110     -7.102821      3.463291
  H      -5.701628     -7.099837      4.692636
  H      -5.291121     -6.831268      1.658235
  H      -4.836449     -8.248824      2.640278
  H      -2.850914     -4.519856      0.265157
  H      -4.468280     -4.993264      0.772805
  H      -1.827899     -5.960945      1.995549
  H      -2.904172     -6.949860      0.968718
  C       1.345406     -1.455065      2.616177
  N       0.077318     -0.778323      2.872558
  C      -0.770173     -1.474749      3.833905
  C      -1.493601     -2.719122      3.302130
  C      -2.506382     -2.577074      2.114116
  C      -1.713470     -2.512945      0.788835
  C      -2.525914     -2.148426     -0.460294
  C      -3.348505     -0.878345     -0.252944
  C      -4.205486     -1.010735      1.004319
  C      -3.322782     -1.271586      2.223636
  C     -10.363551     -5.954277      6.082398
  N      -9.026351     -6.467470      5.799534
  C      -7.952160     -5.530147      6.129999
  C      -7.832011     -4.320448      5.198765
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  C      -8.392030     -5.345181      2.930678
  C      -8.094822     -5.470382      1.432278
  C      -7.609494     -4.138950      0.820129
  C      -8.000165     -2.973289      1.723447
  C      -7.267319     -3.108312      3.058622
  C      -3.324161     -0.786968      8.547403
  N      -2.784250     -1.708897      7.559145
  C      -2.099459     -2.870795      8.122887
  C      -1.876217     -3.936767      7.047785
  C      -2.988025     -5.025410      6.861784
  C      -2.592377     -6.283984      7.674739
  C      -2.675481     -6.068088      9.192003
  C      -4.061091     -5.561578      9.655051
  C      -5.007746     -5.422931      8.466561
  C      -4.402337     -4.564497      7.354257
  H       1.912658     -1.693502      3.539452
  H       1.973220     -0.824397      1.973822
  H       1.168814     -2.398785      2.080391
  H       0.263113      0.161100      3.224256
  H      -0.190366     -1.805190      4.726215
  H      -1.521916     -0.759819      4.200129
  H      -0.764643     -3.500812      3.030585
  H      -2.034939     -3.114172      4.201235
  H      -1.140259     -3.442026      0.639848
  H      -0.963511     -1.724071      0.958921
  H      -1.837593     -2.031927     -1.311319
  H      -3.219671     -2.958069     -0.736216
  H      -3.972150     -0.680167     -1.137355
  H      -2.673604     -0.012589     -0.139062
  H      -4.796642     -0.096886      1.167504
  H      -4.930427     -1.837741      0.881784
  H      -3.925648     -1.282981      3.137178
  H      -2.609997     -0.437817      2.321057
  H     -10.478363     -5.561458      7.114075
  H     -10.613582     -5.141062      5.386543
  H     -11.100032     -6.753881      5.930097
  H      -8.885035     -7.325689      6.333555
  H      -8.067861     -5.125755      7.160163
  H      -7.009370     -6.095436      6.130343
  H      -7.139196     -3.606746      5.678697
  H      -8.800637     -3.796780      5.151862
  H      -8.585856     -6.315060      3.401751
  H      -9.341253     -4.801746      3.057795
  H      -9.021195     -5.794277      0.933933
  H      -7.361986     -6.270162      1.243803
  H      -8.004919     -4.012185     -0.197650
  H      -6.507845     -4.133933      0.730192
  H      -9.092802     -2.944320      1.864012
  H      -7.723316     -2.012023      1.265375
  H      -6.217216     -2.871628      2.852411
  H      -7.612880     -2.347451      3.772702
  H      -4.130660     -1.295341      9.098223
  H      -3.760462      0.084653      8.041918
  H      -2.577582     -0.426530      9.282253
  H      -2.155472     -1.226568      6.911218
  H      -2.712690     -3.256504      8.949443
  H      -1.125192     -2.595571      8.577234
  H      -1.742290     -3.403101      6.097560
  H      -0.921657     -4.452527      7.233219
  H      -1.561177     -6.581631      7.440978
  H      -3.244201     -7.120657      7.377665
  H      -2.426481     -7.018288      9.685417
  H      -1.887619     -5.362847      9.495668
  H      -4.493175     -6.242802     10.401715
  H      -3.963074     -4.585387     10.156092
  H      -5.965237     -4.982149      8.780230
  H      -5.249187     -6.424245      8.074799
  H      -4.361760     -3.515486      7.675167
  H      -5.098787     -4.579568      6.509027
  N      -4.611229     -2.804110      4.803983
  N      -5.057770     -1.856119      5.464829
  H      -4.371349     -1.089667      5.602030
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.910379121536
  N      -3.474981     -3.761087      2.197023
  C      -3.440429     -4.817297      1.141714
  C      -2.876547     -6.123677      1.705104
  N      -3.644208     -6.485127      2.938171
  C      -4.955016     -7.152479      2.650602
  C      -5.982042     -6.695191      3.696453
  N      -6.000773     -5.196908      3.715119
  Mo     -4.186080     -4.399629      3.976306
  N      -3.081591     -5.343368      5.382913
  C      -2.062366     -6.276323      4.815136
  C      -2.807331     -7.263176      3.907788
  H      -1.525067     -6.828692      5.594208
  H      -1.294336     -5.731361      4.235805
  H      -3.479863     -7.872764      4.525121
  H      -2.119310     -7.936302      3.370212
  H      -6.970185     -7.103535      3.456837
  H      -5.705864     -7.097044      4.688392
  H      -5.289996     -6.832036      1.655521
  H      -4.838397     -8.248543      2.640603
  H      -2.850983     -4.518954      0.271150
  H      -4.469493     -4.990789      0.778101
  H      -1.830142     -5.961146      2.000353
  H      -2.906384     -6.947288      0.970793
  C       1.343310     -1.454634      2.618233
  N       0.075108     -0.776735      2.872153
  C      -0.773306     -1.470413      3.834548
  C      -1.496625     -2.716493      3.306377
  C      -2.509276     -2.577850      2.119325
  C      -1.716292     -2.513126      0.793975
  C      -2.528097     -2.149010     -0.455848
  C      -3.353320     -0.880314     -0.248581
  C      -4.210757     -1.014571      1.008342
  C      -3.327991     -1.273701      2.228052
  C     -10.344741     -5.984118      6.071662
  N      -9.000022     -6.482381      5.797146
  C      -7.938642     -5.530231      6.126969
  C      -7.832015     -4.321293      5.193270
  C      -7.361519     -4.525357      3.724769
  C      -8.397431     -5.343519      2.926308
  C      -8.102857     -5.470078      1.427434
  C      -7.615896     -4.139790      0.813865
  C      -8.001167     -2.972469      1.717969
  C      -7.267650     -3.108697      3.052950
  C      -3.280084     -0.771803      8.548056
  N      -2.755777     -1.701075      7.557561
  C      -2.088110     -2.873366      8.121245
  C      -1.875337     -3.941512      7.045592
  C      -2.994771     -5.022470      6.860034
  C      -2.608832     -6.282689      7.675051
  C      -2.692305     -6.065221      9.192016
  C      -4.074763     -5.547871      9.652848
  C      -5.019439     -5.404468      8.463216
  C      -4.407225     -4.552420      7.349594
  H       1.908849     -1.692555      3.542802
  H       1.972580     -0.824689      1.976470
  H       1.167132     -2.398863      2.082999
  H       0.261203      0.163487      3.221632
  H      -0.194021     -1.798186      4.728295
  H      -1.525522     -0.754406      4.198017
  H      -0.766922     -3.497931      3.035342
  H      -2.035612     -3.109980      4.205562
  H      -1.142318     -3.441925      0.645150
  H      -0.967155     -1.723492      0.964574
  H      -1.838671     -2.030435     -1.305783
  H      -3.220155     -2.959530     -0.733777
  H      -3.977020     -0.683426     -1.133339
  H      -2.680312     -0.013089     -0.134089
  H      -4.803100     -0.101409      1.171682
  H      -4.934433     -1.842382      0.885309
  H      -3.931110     -1.284939      3.141794
  H      -2.616554     -0.438601      2.324682
  H     -10.468167     -5.585233      7.100079
  H     -10.602440     -5.179287      5.368729
  H     -11.070373     -6.794317      5.922762
  H      -8.849895     -7.335796      6.336514
  H      -8.060779     -5.124858      7.156055
  H      -6.988545     -6.083393      6.129345
  H      -7.143522     -3.601777      5.670199
  H      -8.805009     -3.805452      5.148065
  H      -8.591852     -6.313100      3.398165
  H      -9.345313     -4.797868      3.054412
  H      -9.030527     -5.792670      0.930571
  H      -7.371445     -6.271131      1.238350
  H      -8.013927     -4.012274     -0.202873
  H      -6.514652     -4.138022      0.720677
  H      -9.093575     -2.940034      1.860021
  H      -7.721859     -2.012252      1.258995
  H      -6.216515     -2.874582      2.847533
  H      -7.612030     -2.347071      3.766875
  H      -4.095472     -1.267325      9.097632
  H      -3.701010      0.108543      8.044357
  H      -2.527860     -0.425653      9.284165
  H      -2.118152     -1.227341      6.911896
  H      -2.708600     -3.252143      8.945758
  H      -1.111522     -2.611622      8.578609
  H      -1.738312     -3.408599      6.095327
  H      -0.924655     -4.465078      7.229873
  H      -1.579480     -6.588004      7.442601
  H      -3.266508     -7.114805      7.377658
  H      -2.451449     -7.017175      9.686215
  H      -1.899484     -5.365719      9.496420
  H      -4.512721     -6.224725     10.400196
  H      -3.970099     -4.571556     10.152471
  H      -5.973993     -4.956122      8.775397
  H      -5.268124     -6.404736      8.072956
  H      -4.361400     -3.502656      7.667361
  H      -5.102433     -4.566815      6.502964
  N      -4.620896     -2.808277      4.802939
  N      -5.072102     -1.864064      5.462253
  H      -4.357788     -1.147139      5.695401
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.912435088876
  N      -3.475449     -3.762500      2.204356
  C      -3.443060     -4.814903      1.148919
  C      -2.878816     -6.120508      1.710983
  N      -3.646832     -6.483040      2.941424
  C      -4.954445     -7.151288      2.650780
  C      -5.983383     -6.693745      3.691914
  N      -6.004934     -5.197978      3.705552
  Mo     -4.194110     -4.401357      3.975373
  N      -3.089365     -5.339418      5.382536
  C      -2.069769     -6.269211      4.817013
  C      -2.811491     -7.258300      3.911945
  H      -1.531973     -6.819793      5.597143
  H      -1.302554     -5.723623      4.237253
  H      -3.483433     -7.868112      4.529782
  H      -2.121533     -7.931108      3.376339
  H      -6.970188     -7.104794      3.451043
  H      -5.708410     -7.092684      4.685299
  H      -5.286884     -6.832964      1.654110
  H      -4.837249     -8.247362      2.643253
  H      -2.853059     -4.516284      0.278659
  H      -4.472230     -4.987800      0.785414
  H      -1.832528     -5.958097      2.006727
  H      -2.908125     -6.942697      0.975011
  C       1.336592     -1.447186      2.617295
  N       0.067644     -0.769097      2.868062
  C      -0.781004     -1.459831      3.832168
  C      -1.502996     -2.709024      3.309297
  C      -2.516246     -2.576458      2.123770
  C      -1.724147     -2.512510      0.797771
  C      -2.536835     -2.152823     -0.452838
  C      -3.366655     -0.886492     -0.247750
  C      -4.223272     -1.021154      1.009841
  C      -3.339096     -1.274727      2.229732
  C     -10.323198     -6.013352      6.056720
  N      -8.969234     -6.493933      5.795780
  C      -7.924266     -5.522836      6.122964
  C      -7.832966     -4.318236      5.182377
  C      -7.363497     -4.526763      3.714371
  C      -8.401270     -5.346039      2.919644
  C      -8.107143     -5.479807      1.421275
  C      -7.617908     -4.153026      0.801756
  C      -7.998773     -2.980498      1.701599
  C      -7.266619     -3.112799      3.038046
  C      -3.204092     -0.764896      8.581526
  N      -2.704385     -1.697210      7.580704
  C      -2.061924     -2.888660      8.133193
  C      -1.869481     -3.952008      7.048343
  C      -3.003308     -5.017141      6.858184
  C      -2.635758     -6.282382      7.673687
  C      -2.721010     -6.065300      9.190528
  C      -4.097975     -5.529769      9.647476
  C      -5.037701     -5.374138      8.455304
  C      -4.411652     -4.530438      7.342902
  H       1.900483     -1.683426      3.543401
  H       1.966846     -0.817869      1.975777
  H       1.161773     -2.392456      2.083265
  H       0.253140      0.172385      3.214486
  H      -0.201920     -1.783322      4.727709
  H      -1.534378     -0.743069      4.192061
  H      -0.771745     -3.489642      3.039353
  H      -2.038363     -3.100418      4.209059
  H      -1.148125     -3.440451      0.650635
  H      -0.976931     -1.720628      0.966734
  H      -1.847165     -2.032815     -1.302455
  H      -3.225975     -2.966056     -0.730497
  H      -3.991453     -0.693889     -1.132762
  H      -2.696898     -0.016440     -0.135165
  H      -4.818071     -0.109250      1.171841
  H      -4.944539     -1.851084      0.888718
  H      -3.941632     -1.284830      3.144079
  H      -2.630200     -0.437039      2.323320
  H     -10.458714     -5.603948      7.079522
  H     -10.589129     -5.221287      5.342294
  H     -11.035189     -6.836708      5.913749
  H      -8.809246     -7.339514      6.344641
  H      -8.055640     -5.112970      7.149159
  H      -6.965499     -6.060979      6.131039
  H      -7.150475     -3.589861      5.653916
  H      -8.811153     -3.812204      5.136354
  H      -8.596741     -6.313545      3.395794
  H      -9.348064     -4.797803      3.045354
  H      -9.035290     -5.803314      0.925827
  H      -7.376667     -6.282686      1.235841
  H      -8.017353     -4.028688     -0.214879
  H      -6.517025     -4.154964      0.706477
  H      -9.091127     -2.943853      1.843475
  H      -7.716257     -2.023180      1.238377
  H      -6.214025     -2.882148      2.834288
  H      -7.610831     -2.347704      3.748422
  H      -4.030541     -1.245513      9.127931
  H      -3.604024      0.130639      8.087277
  H      -2.442607     -0.444236      9.319818
  H      -2.056208     -1.232090      6.939180
  H      -2.690622     -3.262216      8.954074
  H      -1.080419     -2.651434      8.593506
  H      -1.727275     -3.414236      6.101534
  H      -0.926061     -4.490943      7.226294
  H      -1.609722     -6.600845      7.443780
  H      -3.303442     -7.105588      7.373428
  H      -2.494777     -7.021082      9.684368
  H      -1.919772     -5.376788      9.498261
  H      -4.547015     -6.200706     10.393703
  H      -3.981791     -4.554815     10.147363
  H      -5.987001     -4.912956      8.765032
  H      -5.299101     -6.371112      8.064504
  H      -4.354732     -3.480775      7.659176
  H      -5.104000     -4.538498      6.493426
  N      -4.633800     -2.810839      4.799746
  N      -5.091688     -1.870953      5.456867
  H      -4.366669     -1.196135      5.768774
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.914266020782
  N      -3.470973     -3.763405      2.211475
  C      -3.449356     -4.811899      1.157028
  C      -2.885408     -6.117016      1.716053
  N      -3.648294     -6.476921      2.947444
  C      -4.954128     -7.144621      2.659619
  C      -5.980947     -6.682160      3.697164
  N      -6.001586     -5.189720      3.702232
  Mo     -4.192645     -4.398314      3.976979
  N      -3.087686     -5.331682      5.381974
  C      -2.068861     -6.256416      4.815962
  C      -2.810691     -7.248268      3.915991
  H      -1.528167     -6.805047      5.595425
  H      -1.304612     -5.709428      4.233647
  H      -3.479905     -7.857575      4.537267
  H      -2.121116     -7.921375      3.380183
  H      -6.967952     -7.094065      3.458598
  H      -5.705953     -7.076260      4.692349
  H      -5.286367     -6.830297      1.661653
  H      -4.838031     -8.240873      2.656707
  H      -2.862077     -4.515169      0.284199
  H      -4.480826     -4.981320      0.798891
  H      -1.837363     -5.957163      2.006752
  H      -2.920090     -6.938635      0.979693
  C       1.342063     -1.463664      2.581070
  N       0.077763     -0.776872      2.832039
  C      -0.768901     -1.454096      3.807756
  C      -1.497497     -2.705696      3.299978
  C      -2.516455     -2.577475      2.121166
  C      -1.731446     -2.518720      0.790591
  C      -2.549548     -2.162259     -0.457484
  C      -3.379177     -0.895650     -0.252209
  C      -4.229431     -1.026477      1.010122
  C      -3.338901     -1.275510      2.226270
  C     -10.278687     -6.026391      6.050976
  N      -8.913641     -6.484694      5.808203
  C      -7.890145     -5.489225      6.131014
  C      -7.819759     -4.293111      5.178676
  C      -7.354971     -4.513314      3.711613
  C      -8.401342     -5.331486      2.927339
  C      -8.112397     -5.481222      1.429577
  C      -7.614262     -4.164069      0.796861
  C      -7.981342     -2.979741      1.687403
  C      -7.249350     -3.105803      3.024931
  C      -3.231843     -0.782499      8.640713
  N      -2.739026     -1.701766      7.624001
  C      -2.086217     -2.895617      8.159024
  C      -1.885134     -3.944054      7.060585
  C      -3.010550     -5.014949      6.857428
  C      -2.641184     -6.282294      7.668763
  C      -2.735921     -6.073578      9.186090
  C      -4.117619     -5.545594      9.637430
  C      -5.051632     -5.389589      8.440748
  C      -4.424069     -4.538727      7.334526
  H       1.908740     -1.695307      3.506656
  H       1.972688     -0.842723      1.931833
  H       1.160066     -2.412338      2.055527
  H       0.270062      0.167313      3.167144
  H      -0.186463     -1.771172      4.703474
  H      -1.517849     -0.730920      4.164121
  H      -0.769014     -3.488808      3.029509
  H      -2.026711     -3.091395      4.203884
  H      -1.157309     -3.447903      0.643717
  H      -0.982614     -1.727013      0.953188
  H      -1.863123     -2.043675     -1.309928
  H      -3.239282     -2.976400     -0.730978
  H      -4.008594     -0.706590     -1.134707
  H      -2.709528     -0.024781     -0.145776
  H      -4.823399     -0.114059      1.172259
  H      -4.950911     -1.856505      0.895412
  H      -3.936206     -1.281201      3.144026
  H      -2.629424     -0.437473      2.312060
  H     -10.430082     -5.602815      7.065726
  H     -10.554075     -5.251706      5.321231
  H     -10.973320     -6.865839      5.916538
  H      -8.742227     -7.319267      6.370186
  H      -8.033467     -5.072029      7.152658
  H      -6.920418     -6.007247      6.147291
  H      -7.143554     -3.552347      5.638724
  H      -8.804213     -3.799308      5.132609
  H      -8.601922     -6.293623      3.412732
  H      -9.343387     -4.774497      3.050573
  H      -9.044128     -5.802369      0.939414
  H      -7.388243     -6.291026      1.249800
  H      -8.016830     -4.045164     -0.219185
  H      -6.514242     -4.177373      0.696839
  H      -9.073057     -2.931451      1.830607
  H      -7.690554     -2.029505      1.214813
  H      -6.194331     -2.884880      2.821107
  H      -7.588976     -2.332623      3.728746
  H      -4.051915     -1.270931      9.189570
  H      -3.638015      0.118111      8.160906
  H      -2.464413     -0.468654      9.375855
  H      -2.096915     -1.226207      6.984682
  H      -2.711672     -3.284935      8.975167
  H      -1.106255     -2.657266      8.622150
  H      -1.747301     -3.393837      6.120320
  H      -0.937737     -4.478135      7.232274
  H      -1.612500     -6.594860      7.442898
  H      -3.303449     -7.106903      7.360396
  H      -2.509297     -7.031332      9.675927
  H      -1.939065     -5.383868      9.502461
  H      -4.567847     -6.221150     10.378762
  H      -4.008380     -4.571927     10.141395
  H      -6.004351     -4.933332      8.747235
  H      -5.307023     -6.385974      8.044987
  H      -4.375766     -3.489443      7.653689
  H      -5.110664     -4.549509      6.479698
  N      -4.630606     -2.806941      4.799010
  N      -5.089085     -1.868656      5.454430
  H      -4.361034     -1.211330      5.795675
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.916446747276
  N      -3.472368     -3.773234      2.238327
  C      -3.462253     -4.812996      1.182281
  C      -2.900316     -6.119219      1.734536
  N      -3.660842     -6.479872      2.963120
  C      -4.962763     -7.145863      2.671984
  C      -5.990570     -6.678606      3.700882
  N      -6.008591     -5.191138      3.698118
  Mo     -4.203614     -4.408468      3.990807
  N      -3.099956     -5.336028      5.392552
  C      -2.083553     -6.254360      4.824514
  C      -2.824626     -7.248632      3.930309
  H      -1.537666     -6.799960      5.602615
  H      -1.324129     -5.705190      4.237965
  H      -3.492286     -7.856959      4.554321
  H      -2.135184     -7.922383      3.394939
  H      -6.977401     -7.089835      3.460133
  H      -5.721131     -7.069135      4.698841
  H      -5.290149     -6.835079      1.671345
  H      -4.848350     -8.242372      2.673550
  H      -2.876425     -4.515928      0.308671
  H      -4.495698     -4.977248      0.828088
  H      -1.850769     -5.963743      2.022098
  H      -2.939992     -6.937591      0.994731
  C       1.338627     -1.495655      2.553441
  N       0.082021     -0.795902      2.808087
  C      -0.762238     -1.456789      3.797675
  C      -1.501477     -2.709287      3.306741
  C      -2.530533     -2.582525      2.139972
  C      -1.757786     -2.516969      0.802088
  C      -2.585563     -2.154715     -0.438379
  C      -3.419675     -0.893062     -0.219724
  C      -4.259643     -1.034202      1.048482
  C      -3.358120     -1.284771      2.256086
  C     -10.263913     -6.092604      5.975554
  N      -8.881150     -6.515131      5.770128
  C      -7.893382     -5.490587      6.111422
  C      -7.834894     -4.293106      5.160667
  C      -7.355405     -4.508683      3.698473
  C      -8.400900     -5.316813      2.902664
  C      -8.098870     -5.467325      1.407582
  C      -7.582635     -4.153959      0.781362
  C      -7.944326     -2.966181      1.670126
  C      -7.231744     -3.100627      3.017807
  C      -3.162016     -0.755553      8.658187
  N      -2.714614     -1.685347      7.628721
  C      -2.068742     -2.888225      8.153282
  C      -1.887412     -3.939858      7.053074
  C      -3.015948     -5.009955      6.862655
  C      -2.645549     -6.273990      7.678615
  C      -2.732753     -6.059208      9.195435
  C      -4.110027     -5.522036      9.650089
  C      -5.050308     -5.369882      8.457505
  C      -4.426278     -4.528856      7.341378
  H       1.909144     -1.726114      3.477046
  H       1.970512     -0.884421      1.896200
  H       1.145134     -2.446276      2.035408
  H       0.285385      0.150488      3.130365
  H      -0.175144     -1.768569      4.692307
  H      -1.503904     -0.725115      4.151854
  H      -0.777568     -3.495035      3.031085
  H      -2.020456     -3.091099      4.214860
  H      -1.183776     -3.444869      0.646091
  H      -1.008561     -1.725169      0.962495
  H      -1.904442     -2.026824     -1.293802
  H      -3.273433     -2.969449     -0.714689
  H      -4.056820     -0.702698     -1.096442
  H      -2.753563     -0.019418     -0.113736
  H      -4.855827     -0.124913      1.220102
  H      -4.978547     -1.866051      0.935453
  H      -3.946782     -1.294617      3.179691
  H      -2.651265     -0.444045      2.337562
  H     -10.450985     -5.661797      6.981267
  H     -10.543213     -5.334503      5.230005
  H     -10.931443     -6.952922      5.835426
  H      -8.700305     -7.340137      6.343437
  H      -8.067485     -5.077396      7.129883
  H      -6.910128     -5.981528      6.145684
  H      -7.172758     -3.544188      5.625599
  H      -8.825774     -3.812942      5.106932
  H      -8.612494     -6.278526      3.385139
  H      -9.339043     -4.751348      3.016943
  H      -9.028203     -5.780297      0.907657
  H      -7.379666     -6.282811      1.234106
  H      -7.976473     -4.029334     -0.237470
  H      -6.482574     -4.179658      0.688719
  H      -9.037064     -2.904832      1.800151
  H      -7.636702     -2.019131      1.201673
  H      -6.171257     -2.887067      2.832956
  H      -7.577666     -2.326947      3.718111
  H      -3.976896     -1.225383      9.230133
  H      -3.561053      0.153757      8.188800
  H      -2.369019     -0.458041      9.372774
  H      -2.076636     -1.221024      6.977573
  H      -2.689546     -3.271133      8.975969
  H      -1.081367     -2.660380      8.605918
  H      -1.760753     -3.390755      6.110268
  H      -0.939329     -4.476522      7.212985
  H      -1.618924     -6.590668      7.448863
  H      -3.311710     -7.097974      7.376792
  H      -2.509809     -7.016716      9.687539
  H      -1.930699     -5.373152      9.506651
  H      -4.559414     -6.190519     10.398382
  H      -3.993975     -4.545434     10.146905
  H      -5.999032     -4.907133      8.766601
  H      -5.313335     -6.367771      8.069718
  H      -4.375789     -3.476776      7.650656
  H      -5.116131     -4.547438      6.488433
  N      -4.640327     -2.818659      4.811420
  N      -5.100689     -1.883526      5.465113
  H      -4.371373     -1.232425      5.818318
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.917988842089
  N      -3.464964     -3.776377      2.256099
  C      -3.469228     -4.808443      1.198197
  C      -2.909414     -6.116008      1.744058
  N      -3.666432     -6.475026      2.972201
  C      -4.966063     -7.139351      2.680006
  C      -5.993190     -6.666613      3.702438
  N      -6.007221     -5.182853      3.692209
  Mo     -4.203990     -4.409245      3.999840
  N      -3.102208     -5.333234      5.398450
  C      -2.088358     -6.247416      4.828846
  C      -2.830372     -7.242150      3.937947
  H      -1.540011     -6.792609      5.605699
  H      -1.331247     -5.697285      4.240172
  H      -3.497217     -7.849062      4.564336
  H      -2.142078     -7.917224      3.402613
  H      -6.980638     -7.076865      3.462398
  H      -5.727213     -7.053576      4.702615
  H      -5.290256     -6.832103      1.677213
  H      -4.853481     -8.236085      2.685952
  H      -2.886145     -4.511891      0.322435
  H      -4.505464     -4.966779      0.849844
  H      -1.857847     -5.965319      2.026633
  H      -2.955921     -6.932175      1.002136
  C       1.352958     -1.532335      2.515619
  N       0.106000     -0.815656      2.771325
  C      -0.739178     -1.456634      3.773644
  C      -1.492053     -2.708245      3.300252
  C      -2.531756     -2.583810      2.145232
  C      -1.772894     -2.520334      0.799118
  C      -2.612325     -2.160244     -0.434326
  C      -3.447948     -0.900449     -0.209146
  C      -4.274938     -1.041438      1.067687
  C      -3.360537     -1.287349      2.266532
  C     -10.211764     -6.146661      5.953431
  N      -8.815069     -6.531149      5.766933
  C      -7.861313     -5.475975      6.112206
  C      -7.828504     -4.280894      5.157268
  C      -7.348556     -4.494917      3.694939
  C      -8.400135     -5.295174      2.898526
  C      -8.098241     -5.449764      1.403877
  C      -7.571080     -4.141048      0.777070
  C      -7.921978     -2.949130      1.664999
  C      -7.215990     -3.087388      3.016218
  C      -3.169301     -0.742963      8.677327
  N      -2.740431     -1.676139      7.641655
  C      -2.095579     -2.881333      8.165007
  C      -1.905933     -3.930378      7.063126
  C      -3.025668     -5.008423      6.866817
  C      -2.652737     -6.271573      7.682714
  C      -2.750301     -6.061843      9.199595
  C      -4.132252     -5.530326      9.647138
  C      -5.067232     -5.380477      8.449925
  C      -4.441184     -4.536009      7.337268
  H       1.925343     -1.762561      3.438219
  H       1.988750     -0.933438      1.850727
  H       1.145748     -2.484604      2.005746
  H       0.322494      0.132247      3.080452
  H      -0.149404     -1.763998      4.668106
  H      -1.471476     -0.713730      4.123739
  H      -0.774543     -3.498776      3.021026
  H      -2.002949     -3.083660      4.212788
  H      -1.200455     -3.448609      0.639046
  H      -1.022281     -1.728179      0.951111
  H      -1.938218     -2.030206     -1.295048
  H      -3.300231     -2.976800     -0.705740
  H      -4.094444     -0.713697     -1.079861
  H      -2.783389     -0.024646     -0.111114
  H      -4.871447     -0.133151      1.243892
  H      -4.992703     -1.874857      0.963439
  H      -3.938772     -1.294720      3.196877
  H      -2.654287     -0.445051      2.337174
  H     -10.421705     -5.709954      6.952069
  H     -10.505023     -5.405614      5.196129
  H     -10.852583     -7.027746      5.817054
  H      -8.617186     -7.345370      6.350011
  H      -8.055467     -5.064475      7.127863
  H      -6.864073     -5.937278      6.155389
  H      -7.177328     -3.520209      5.617537
  H      -8.827505     -3.817540      5.104814
  H      -8.617547     -6.255501      3.381614
  H      -9.333392     -4.721373      3.011134
  H      -9.029321     -5.756463      0.903247
  H      -7.384769     -6.270635      1.232140
  H      -7.965200     -4.013138     -0.241326
  H      -6.471770     -4.177538      0.682572
  H      -9.014522     -2.877111      1.791845
  H      -7.604038     -2.005663      1.196083
  H      -6.152765     -2.879230      2.839537
  H      -7.563450     -2.312537      3.714557
  H      -3.982055     -1.205068      9.258291
  H      -3.564183      0.170824      8.213042
  H      -2.365952     -0.453964      9.383874
  H      -2.100316     -1.214652      6.990471
  H      -2.720332     -3.267043      8.983441
  H      -1.110890     -2.652882      8.623131
  H      -1.782611     -3.378049      6.121645
  H      -0.954381     -4.461022      7.222872
  H      -1.623128     -6.582450      7.457931
  H      -3.312959     -7.098178      7.374731
  H      -2.528113     -7.020676      9.689592
  H      -1.952164     -5.374766      9.518727
  H      -4.583116     -6.201039     10.392638
  H      -4.022693     -4.553582     10.145287
  H      -6.018780     -4.920627      8.755040
  H      -5.325754     -6.378725      8.059884
  H      -4.399059     -3.483471      7.646500
  H      -5.125497     -4.560122      6.479334
  N      -4.637460     -2.820998      4.821815
  N      -5.096310     -1.887296      5.474294
  H      -4.362304     -1.247526      5.842098
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.919179418373
  N      -3.460616     -3.783249      2.277996
  C      -3.477875     -4.808699      1.218878
  C      -2.918155     -6.116624      1.758940
  N      -3.671644     -6.474413      2.986734
  C      -4.967778     -7.139386      2.693010
  C      -5.995346     -6.662280      3.708311
  N      -6.006434     -5.181952      3.691158
  Mo     -4.205711     -4.414284      4.014348
  N      -3.103504     -5.331669      5.409749
  C      -2.092646     -6.242664      4.838265
  C      -2.835586     -7.238878      3.951939
  H      -1.540769     -6.786263      5.613965
  H      -1.338692     -5.691895      4.246131
  H      -3.501656     -7.843628      4.581336
  H      -2.148503     -7.915735      3.417212
  H      -6.982833     -7.072197      3.468442
  H      -5.733743     -7.045614      4.710939
  H      -5.288560     -6.836641      1.687747
  H      -4.855119     -8.236090      2.703744
  H      -2.898315     -4.512226      0.340863
  H      -4.516628     -4.962967      0.876584
  H      -1.864911     -5.968928      2.036622
  H      -2.970230     -6.931324      1.015739
  C       1.359357     -1.575614      2.465462
  N       0.125109     -0.839271      2.726696
  C      -0.717750     -1.457985      3.745487
  C      -1.485506     -2.708457      3.292843
  C      -2.539408     -2.586180      2.153403
  C      -1.798159     -2.518863      0.797349
  C      -2.652512     -2.157460     -0.425729
  C      -3.491739     -0.902372     -0.187103
  C      -4.302144     -1.050034      1.099616
  C      -3.371283     -1.293078      2.286257
  C     -10.210040     -6.185700      5.888596
  N      -8.805099     -6.552132      5.727800
  C      -7.872436     -5.486129      6.096027
  C      -7.836766     -4.284976      5.149101
  C      -7.343331     -4.489976      3.690041
  C      -8.394198     -5.278644      2.880448
  C      -8.078407     -5.431462      1.388644
  C      -7.534050     -4.124982      0.772005
  C      -7.883342     -2.932743      1.660337
  C      -7.197235     -3.079922      3.021211
  C      -3.149011     -0.726253      8.711697
  N      -2.754870     -1.661544      7.662528
  C      -2.102899     -2.869366      8.174252
  C      -1.916225     -3.914293      7.067224
  C      -3.027534     -5.001846      6.874639
  C      -2.644952     -6.259936      7.692841
  C      -2.743358     -6.048208      9.209319
  C      -4.128269     -5.523278      9.656024
  C      -5.065745     -5.382826      8.459358
  C      -4.445828     -4.537895      7.343445
  H       1.936848     -1.806590      3.384767
  H       1.997461     -0.991048      1.790081
  H       1.134053     -2.528952      1.965201
  H       0.357728      0.109666      3.020534
  H      -0.122700     -1.760345      4.638224
  H      -1.439001     -0.703020      4.092590
  H      -0.775437     -3.503718      3.007770
  H      -1.986393     -3.078254      4.210700
  H      -1.226069     -3.445799      0.628443
  H      -1.046937     -1.725865      0.942021
  H      -1.987568     -2.020266     -1.292498
  H      -3.339242     -2.975961     -0.694340
  H      -4.149999     -0.717333     -1.049366
  H      -2.830545     -0.023359     -0.095202
  H      -4.901103     -0.145178      1.285109
  H      -5.016398     -1.886891      1.003099
  H      -3.936229     -1.302182      3.224816
  H      -2.667192     -0.448083      2.346901
  H     -10.443524     -5.750973      6.882818
  H     -10.499055     -5.449024      5.125423
  H     -10.836878     -7.075196      5.741883
  H      -8.607882     -7.364664      6.313700
  H      -8.090005     -5.083705      7.110651
  H      -6.870081     -5.934417      6.153288
  H      -7.191600     -3.526046      5.619213
  H      -8.836819     -3.824581      5.090781
  H      -8.621964     -6.239488      3.358037
  H      -9.323178     -4.696603      2.985293
  H      -9.006397     -5.729564      0.877190
  H      -7.369358     -6.257182      1.222204
  H      -7.918132     -3.989572     -0.249298
  H      -6.434671     -4.171775      0.686679
  H      -8.976743     -2.851075      1.773534
  H      -7.551100     -1.990927      1.198027
  H      -6.130029     -2.874796      2.864217
  H      -7.554305     -2.307722      3.717684
  H      -3.949583     -1.181226      9.314330
  H      -3.547100      0.192265      8.259652
  H      -2.324312     -0.446582      9.397040
  H      -2.121774     -1.201969      7.003283
  H      -2.720896     -3.259983      8.995580
  H      -1.115827     -2.639030      8.626040
  H      -1.806568     -3.358156      6.126203
  H      -0.959096     -4.437834      7.216788
  H      -1.613365     -6.564129      7.467498
  H      -3.299786     -7.091569      7.386682
  H      -2.516643     -7.005511      9.700296
  H      -1.948671     -5.356769      9.527896
  H      -4.574442     -6.193765     10.404579
  H      -4.024094     -4.543949     10.150291
  H      -6.019141     -4.926632      8.764396
  H      -5.320075     -6.383546      8.072282
  H      -4.411509     -3.483998      7.649098
  H      -5.129678     -4.570690      6.484785
  N      -4.637297     -2.828380      4.837788
  N      -5.094395     -1.895095      5.488820
  H      -4.355264     -1.266800      5.869825
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.920163288222
  N      -3.444142     -3.786941      2.302718
  C      -3.471330     -4.801059      1.237915
  C      -2.915972     -6.111836      1.769848
  N      -3.673378     -6.471556      2.991878
  C      -4.964534     -7.135968      2.687004
  C      -5.996824     -6.657487      3.691668
  N      -6.004631     -5.180390      3.671406
  Mo     -4.207930     -4.420560      4.023925
  N      -3.110839     -5.334643      5.417587
  C      -2.102271     -6.243267      4.846867
  C      -2.843487     -7.237192      3.959073
  H      -1.551825     -6.788598      5.622699
  H      -1.347379     -5.692026      4.256331
  H      -3.513089     -7.840036      4.586806
  H      -2.156082     -7.915904      3.426949
  H      -6.983644     -7.066652      3.447551
  H      -5.743309     -7.040117      4.696566
  H      -5.276511     -6.834641      1.678479
  H      -4.852029     -8.232711      2.699838
  H      -2.890486     -4.502007      0.361635
  H      -4.511029     -4.948777      0.895990
  H      -1.862298     -5.969385      2.048641
  H      -2.970706     -6.922181      1.022017
  C       1.377792     -1.621882      2.433813
  N       0.158959     -0.861547      2.698830
  C      -0.686981     -1.457488      3.729109
  C      -1.470604     -2.704400      3.293189
  C      -2.537474     -2.583111      2.168635
  C      -1.813134     -2.507312      0.803477
  C      -2.682162     -2.144212     -0.409129
  C      -3.529132     -0.897051     -0.154702
  C      -4.322600     -1.056571      1.141319
  C      -3.374705     -1.295346      2.315401
  C     -10.166011     -6.228946      5.881310
  N      -8.753886     -6.570548      5.724896
  C      -7.842996     -5.484444      6.089532
  C      -7.827854     -4.285566      5.139080
  C      -7.338368     -4.486888      3.677761
  C      -8.395193     -5.270454      2.869628
  C      -8.083196     -5.423805      1.376998
  C      -7.535524     -4.118562      0.760137
  C      -7.876299     -2.925423      1.650595
  C      -7.192586     -3.075210      3.012950
  C      -3.122894     -0.691548      8.699341
  N      -2.763255     -1.644034      7.651034
  C      -2.124349     -2.856970      8.172186
  C      -1.935577     -3.908253      7.071086
  C      -3.041573     -5.001532      6.879518
  C      -2.658508     -6.256469      7.701509
  C      -2.767523     -6.045797      9.217419
  C      -4.156484     -5.523564      9.655320
  C      -5.088126     -5.386214      8.453485
  C      -4.463737     -4.540920      7.340016
  H       1.955704     -1.860346      3.351151
  H       2.023312     -1.051729      1.752984
  H       1.131950     -2.572832      1.938249
  H       0.410377      0.086241      2.980845
  H      -0.090775     -1.757548      4.621974
  H      -1.396450     -0.689148      4.071235
  H      -0.768597     -3.504916      3.002078
  H      -1.963627     -3.069404      4.213677
  H      -1.239087     -3.431192      0.624090
  H      -1.063262     -1.712042      0.943398
  H      -2.025698     -1.995361     -1.280584
  H      -3.364871     -2.966164     -0.678204
  H      -4.199533     -0.714428     -1.008243
  H      -2.874394     -0.012683     -0.066840
  H      -4.927394     -0.157780      1.337777
  H      -5.029876     -1.899767      1.050992
  H      -3.926071     -1.308449      3.262356
  H      -2.674803     -0.446076      2.366840
  H     -10.407443     -5.786504      6.870237
  H     -10.468869     -5.507052      5.109240
  H     -10.776001     -7.132033      5.746008
  H      -8.542480     -7.373944      6.318605
  H      -8.069974     -5.083037      7.102632
  H      -6.831720     -5.912282      6.148856
  H      -7.187479     -3.520145      5.604325
  H      -8.832986     -3.835622      5.085513
  H      -8.622320     -6.231987      3.346501
  H      -9.321056     -4.683966      2.976876
  H      -9.013006     -5.719074      0.867034
  H      -7.376727     -6.251536      1.209250
  H      -7.923854     -3.979542     -0.259218
  H      -6.437118     -4.171044      0.669314
  H      -8.969371     -2.838000      1.763906
  H      -7.539445     -1.985145      1.188215
  H      -6.124464     -2.868654      2.862735
  H      -7.554869     -2.305396      3.709530
  H      -3.923312     -1.123608      9.318629
  H      -3.507221      0.232121      8.245678
  H      -2.281707     -0.425228      9.369873
  H      -2.121296     -1.200731      6.988770
  H      -2.751562     -3.238967      8.990709
  H      -1.139284     -2.629872      8.629731
  H      -1.828659     -3.355874      6.127155
  H      -0.976827     -4.428434      7.222626
  H      -1.624282     -6.556688      7.481973
  H      -3.308354     -7.090765      7.391290
  H      -2.543240     -7.003694      9.708583
  H      -1.975956     -5.353677      9.542563
  H      -4.605344     -6.193851     10.402622
  H      -4.057466     -4.543063     10.148595
  H      -6.043362     -4.930108      8.753474
  H      -5.340194     -6.387439      8.065646
  H      -4.434463     -3.486613      7.644965
  H      -5.142441     -4.577901      6.476762
  N      -4.641229     -2.840544      4.852711
  N      -5.099636     -1.910311      5.502386
  H      -4.357018     -1.291032      5.896592
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.920755233010
  N      -3.434141     -3.790629      2.321710
  C      -3.471609     -4.797852      1.254133
  C      -2.916391     -6.109363      1.780190
  N      -3.672963     -6.469090      3.000640
  C      -4.959732     -7.136209      2.691099
  C      -5.994588     -6.656846      3.689171
  N      -6.000840     -5.181946      3.666222
  Mo     -4.206955     -4.424544      4.035510
  N      -3.109599     -5.332636      5.426449
  C      -2.103329     -6.239576      4.854793
  C      -2.844596     -7.233321      3.968489
  H      -1.552026     -6.785121      5.630002
  H      -1.349433     -5.687727      4.263538
  H      -3.515389     -7.833911      4.597185
  H      -2.158016     -7.913884      3.437647
  H      -6.980716     -7.066113      3.443481
  H      -5.745863     -7.038263      4.695675
  H      -5.267569     -6.838020      1.680393
  H      -4.844817     -8.232641      2.706692
  H      -2.892918     -4.497116      0.377063
  H      -4.512968     -4.941770      0.916013
  H      -1.861858     -5.969122      2.056609
  H      -2.974438     -6.918174      1.031010
  C       1.389334     -1.671488      2.383377
  N       0.187526     -0.886569      2.653161
  C      -0.658203     -1.457228      3.698578
  C      -1.457477     -2.701085      3.282996
  C      -2.539753     -2.581213      2.174970
  C      -1.835632     -2.499713      0.799344
  C      -2.722671     -2.138773     -0.400911
  C      -3.575442     -0.898475     -0.131741
  C      -4.347779     -1.065381      1.176002
  C      -3.380023     -1.297534      2.335169
  C     -10.173567     -6.236022      5.849479
  N      -8.760313     -6.577329      5.700396
  C      -7.852958     -5.492116      6.076802
  C      -7.829699     -4.289642      5.131347
  C      -7.331642     -4.485833      3.672343
  C      -8.389403     -5.258353      2.853823
  C      -8.064279     -5.412056      1.364082
  C      -7.498365     -4.110594      0.755688
  C      -7.837754     -2.915838      1.644406
  C      -7.174193     -3.072277      3.016318
  C      -3.125614     -0.674373      8.730435
  N      -2.798619     -1.628938      7.671514
  C      -2.148292     -2.841888      8.182727
  C      -1.954372     -3.887205      7.076374
  C      -3.044662     -4.996691      6.886167
  C      -2.644163     -6.244356      7.709663
  C      -2.757800     -6.033623      9.225164
  C      -4.154390     -5.529890      9.660618
  C      -5.087012     -5.407320      8.457791
  C      -4.472825     -4.554288      7.344453
  H       1.970372     -1.914658      3.297564
  H       2.039785     -1.118407      1.693245
  H       1.121176     -2.620947      1.896521
  H       0.458567      0.060125      2.920163
  H      -0.058597     -1.753130      4.590574
  H      -1.355181     -0.675395      4.035752
  H      -0.764348     -3.507227      2.986153
  H      -1.942266     -3.060807      4.208273
  H      -1.259639     -3.420363      0.610309
  H      -1.087202     -1.701514      0.930465
  H      -2.077800     -1.981476     -1.279524
  H      -3.402328     -2.964891     -0.665201
  H      -4.260216     -0.720290     -0.974746
  H      -2.926376     -0.009146     -0.052528
  H      -4.957643     -0.172315      1.382553
  H      -5.047984     -1.914974      1.096147
  H      -3.915001     -1.312328      3.291350
  H      -2.683492     -0.444768      2.374016
  H     -10.419691     -5.793455      6.837148
  H     -10.472725     -5.514088      5.076025
  H     -10.782836     -7.139188      5.711564
  H      -8.552909     -7.381937      6.294034
  H      -8.088983     -5.094997      7.089541
  H      -6.841820     -5.919327      6.142559
  H      -7.188883     -3.529085      5.602875
  H      -8.832933     -3.836095      5.074273
  H      -8.627118     -6.219604      3.326074
  H      -9.310328     -4.663087      2.953885
  H      -8.991248     -5.698510      0.844046
  H      -7.363179     -6.245464      1.202520
  H      -7.875748     -3.965455     -0.266938
  H      -6.399970     -4.173886      0.675086
  H      -8.931355     -2.818768      1.743892
  H      -7.487004     -1.978043      1.187335
  H      -6.102814     -2.867523      2.886001
  H      -7.547347     -2.305080      3.710056
  H      -3.909565     -1.101587      9.373264
  H      -3.517384      0.251346      8.287588
  H      -2.264005     -0.413272      9.376419
  H      -2.163869     -1.186472      7.001834
  H      -2.768977     -3.232009      9.002461
  H      -1.163398     -2.607199      8.636354
  H      -1.863345     -3.330633      6.133193
  H      -0.987219     -4.394111      7.218765
  H      -1.605487     -6.529630      7.490915
  H      -3.281593     -7.088313      7.399701
  H      -2.521705     -6.988341      9.716985
  H      -1.976072     -5.330775      9.551150
  H      -4.594366     -6.204528     10.409267
  H      -4.069565     -4.546801     10.151387
  H      -6.048131     -4.962852      8.756565
  H      -5.326015     -6.411963      8.070394
  H      -4.458244     -3.499730      7.649671
  H      -5.149652     -4.600985      6.479690
  N      -4.641036     -2.848898      4.868544
  N      -5.097538     -1.918362      5.517226
  H      -4.349813     -1.311687      5.925120
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.921192316132
  N      -3.411245     -3.792853      2.345327
  C      -3.456592     -4.789271      1.270979
  C      -2.910177     -6.105313      1.790137
  N      -3.676096     -6.465932      3.002554
  C      -4.957540     -7.133224      2.678741
  C      -5.998747     -6.654358      3.667484
  N      -6.002705     -5.181654      3.644676
  Mo     -4.211598     -4.429958      4.041086
  N      -3.119989     -5.334072      5.432061
  C      -2.117416     -6.243384      4.863962
  C      -2.858142     -7.232902      3.975043
  H      -1.571661     -6.792438      5.640892
  H      -1.359093     -5.693659      4.276356
  H      -3.536235     -7.828520      4.600851
  H      -2.172464     -7.918147      3.448976
  H      -6.984015     -7.062504      3.416416
  H      -5.758236     -7.037293      4.675420
  H      -5.255815     -6.835499      1.664991
  H      -4.841312     -8.229492      2.695290
  H      -2.872818     -4.486204      0.398249
  H      -4.497752     -4.924385      0.929036
  H      -1.856154     -5.972036      2.071784
  H      -2.969394     -6.909909      1.036583
  C       1.414721     -1.741870      2.345815
  N       0.237285     -0.921596      2.616952
  C      -0.614428     -1.457814      3.676623
  C      -1.434383     -2.695137      3.283228
  C      -2.530964     -2.574467      2.191533
  C      -1.844610     -2.479155      0.807333
  C      -2.745247     -2.112384     -0.381212
  C      -3.604469     -0.880730     -0.091471
  C      -4.358610     -1.063966      1.224580
  C      -3.374113     -1.295597      2.370080
  C     -10.146691     -6.281209      5.837121
  N      -8.730004     -6.606837      5.681510
  C      -7.834377     -5.513801      6.064061
  C      -7.825196     -4.305069      5.126759
  C      -7.332959     -4.488198      3.664496
  C      -8.395400     -5.256559      2.847125
  C      -8.072724     -5.407287      1.356528
  C      -7.504622     -4.105202      0.751572
  C      -7.841220     -2.911790      1.643275
  C      -7.182680     -3.070182      3.018002
  C      -3.102920     -0.632515      8.718748
  N      -2.819310     -1.603640      7.659683
  C      -2.176245     -2.821095      8.175931
  C      -1.979879     -3.870875      7.073659
  C      -3.060071     -4.991285      6.888772
  C      -2.650219     -6.230753      7.718674
  C      -2.770719     -6.015223      9.232948
  C      -4.173048     -5.521362      9.661779
  C      -5.103609     -5.411634      8.455912
  C      -4.492338     -4.557116      7.341983
  H       1.993460     -1.996154      3.258645
  H       2.077147     -1.211625      1.649078
  H       1.117002     -2.686220      1.865942
  H       0.535839      0.021319      2.867604
  H      -0.015631     -1.749978      4.570463
  H      -1.295016     -0.657353      4.003654
  H      -0.753254     -3.509967      2.981876
  H      -1.913309     -3.047612      4.211861
  H      -1.265604     -3.394961      0.604519
  H      -1.097915     -1.678809      0.937067
  H      -2.108554     -1.940090     -1.263075
  H      -3.420778     -2.940653     -0.649789
  H      -4.301522     -0.702016     -0.924346
  H      -2.961730      0.013351     -0.013351
  H      -4.975415     -0.179054      1.445392
  H      -5.049514     -1.920431      1.147258
  H      -3.894541     -1.316095      3.334408
  H      -2.680893     -0.439725      2.402057
  H     -10.392724     -5.842256      6.826502
  H     -10.457349     -5.561571      5.065895
  H     -10.746786     -7.190900      5.701439
  H      -8.512260     -7.411670      6.271400
  H      -8.073676     -5.126227      7.079756
  H      -6.818148     -5.929824      6.124903
  H      -7.185818     -3.544750      5.599480
  H      -8.831423     -3.857306      5.078067
  H      -8.630484     -6.220028      3.316576
  H      -9.314499     -4.659289      2.951236
  H      -9.000417     -5.691393      0.836408
  H      -7.372566     -6.241109      1.192927
  H      -7.883359     -3.955626     -0.270000
  H      -6.406950     -4.171966      0.669145
  H      -8.934933     -2.813183      1.740766
  H      -7.488645     -1.973685      1.188100
  H      -6.111515     -2.857055      2.898733
  H      -7.568074     -2.309974      3.712846
  H      -3.877219     -1.037386      9.386906
  H      -3.487305      0.296750      8.276831
  H      -2.219310     -0.383847      9.339189
  H      -2.180285     -1.177331      6.983457
  H      -2.802007     -3.205659      8.994619
  H      -1.192792     -2.585667      8.631795
  H      -1.898469     -3.318282      6.126975
  H      -1.008095     -4.369497      7.213692
  H      -1.608093     -6.506710      7.503560
  H      -3.278657     -7.082129      7.410134
  H      -2.529073     -6.966691      9.728467
  H      -1.995902     -5.304939      9.559489
  H      -4.609258     -6.195667     10.413014
  H      -4.098105     -4.534751     10.147248
  H      -6.068478     -4.972291      8.750535
  H      -5.335020     -6.419135      8.070809
  H      -4.486202     -3.501978      7.645688
  H      -5.166362     -4.611085      6.475021
  N      -4.648787     -2.860516      4.879771
  N      -5.105745     -1.930561      5.525683
  H      -4.353575     -1.334260      5.946578
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.921464187849
  N      -3.388387     -3.794539      2.368046
  C      -3.437693     -4.780197      1.284947
  C      -2.899517     -6.101250      1.796430
  N      -3.676147     -6.464283      3.000638
  C      -4.952314     -7.133228      2.660900
  C      -6.000920     -6.660297      3.643759
  N      -6.005128     -5.188066      3.629039
  Mo     -4.215542     -4.438749      4.046019
  N      -3.126258     -5.338622      5.435908
  C      -2.127955     -6.252869      4.871290
  C      -2.869125     -7.235973      3.977573
  H      -1.590205     -6.807401      5.650083
  H      -1.363223     -5.705830      4.289429
  H      -3.555997     -7.825964      4.599263
  H      -2.185567     -7.926477      3.455590
  H      -6.984386     -7.067165      3.385269
  H      -5.767778     -7.049731      4.650908
  H      -5.242337     -6.832246      1.645736
  H      -4.831956     -8.229051      2.673813
  H      -2.847988     -4.471658      0.418002
  H      -4.477748     -4.907233      0.937079
  H      -1.846596     -5.974318      2.084885
  H      -2.958411     -6.901729      1.038677
  C       1.439266     -1.805206      2.305176
  N       0.287436     -0.951506      2.581692
  C      -0.568735     -1.456620      3.654228
  C      -1.409134     -2.686209      3.281532
  C      -2.524528     -2.564404      2.209227
  C      -1.865151     -2.451913      0.813394
  C      -2.790903     -2.087520     -0.356167
  C      -3.659373     -0.868045     -0.041508
  C      -4.383443     -1.067340      1.288957
  C      -3.372790     -1.293595      2.412902
  C     -10.147309     -6.292542      5.838838
  N      -8.730546     -6.615963      5.676234
  C      -7.836270     -5.520652      6.056905
  C      -7.828338     -4.313334      5.117457
  C      -7.334660     -4.494040      3.655354
  C      -8.400958     -5.251116      2.830832
  C      -8.063904     -5.407362      1.343744
  C      -7.470501     -4.113453      0.745378
  C      -7.807855     -2.914541      1.628994
  C      -7.176539     -3.074481      3.016587
  C      -3.092890     -0.593565      8.703548
  N      -2.847972     -1.580911      7.647354
  C      -2.208845     -2.801056      8.168797
  C      -2.005825     -3.852991      7.069669
  C      -3.070706     -4.989772      6.890934
  C      -2.642496     -6.218001      7.726891
  C      -2.768778     -5.996476      9.239882
  C      -4.179566     -5.522935      9.663922
  C      -5.109743     -5.432659      8.456094
  C      -4.508311     -4.571755      7.341688
  H       2.014975     -2.076261      3.215242
  H       2.113461     -1.294190      1.605330
  H       1.112468     -2.740376      1.826179
  H       0.613892     -0.014565      2.819863
  H       0.029800     -1.746610      4.548877
  H      -1.232110     -0.638697      3.973161
  H      -0.741363     -3.509933      2.974695
  H      -1.882561     -3.031684      4.214754
  H      -1.278838     -3.358966      0.593345
  H      -1.123919     -1.645075      0.936194
  H      -2.171164     -1.899660     -1.246934
  H      -3.460249     -2.922475     -0.620397
  H      -4.376197     -0.693895     -0.858473
  H      -3.026259      0.033648      0.027765
  H      -5.009270     -0.193452      1.527413
  H      -5.061746     -1.934246      1.220893
  H      -3.870628     -1.321403      3.388837
  H      -2.685605     -0.432485      2.432982
  H     -10.387728     -5.850118      6.828070
  H     -10.464402     -5.576317      5.066998
  H     -10.746618     -7.203859      5.710717
  H      -8.509346     -7.419554      6.266658
  H      -8.076959     -5.131846      7.071745
  H      -6.819326     -5.934681      6.119622
  H      -7.189164     -3.552315      5.589136
  H      -8.834561     -3.865837      5.068525
  H      -8.650330     -6.211764      3.298324
  H      -9.313085     -4.641929      2.926159
  H      -8.988791     -5.679996      0.812535
  H      -7.372556     -6.250225      1.189864
  H      -7.832312     -3.960406     -0.281846
  H      -6.372680     -4.194488      0.679655
  H      -8.902091     -2.805151      1.707610
  H      -7.439292     -1.981016      1.176983
  H      -6.103393     -2.857580      2.923481
  H      -7.580923     -2.318087      3.704901
  H      -3.853363     -0.978976      9.398204
  H      -3.475773      0.335802      8.260734
  H      -2.188510     -0.352309      9.295840
  H      -2.206247     -1.169519      6.964012
  H      -2.838871     -3.182632      8.985581
  H      -1.228140     -2.560962      8.627511
  H      -1.937092     -3.304335      6.119526
  H      -1.026896     -4.338156      7.206247
  H      -1.595545     -6.477405      7.514064
  H      -3.256294     -7.081423      7.422151
  H      -2.512999     -6.941696      9.740249
  H      -2.006082     -5.272206      9.564124
  H      -4.605817     -6.199862     10.418500
  H      -4.121335     -4.532316     10.143583
  H      -6.081124     -5.005555      8.747471
  H      -5.326362     -6.444203      8.073217
  H      -4.515825     -3.516782      7.645976
  H      -5.180528     -4.634178      6.473823
  N      -4.657861     -2.877369      4.893356
  N      -5.113167     -1.945987      5.537440
  H      -4.355593     -1.360471      5.969514
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.921659207947
  N      -3.370263     -3.793336      2.377476
  C      -3.420050     -4.773878      1.288612
  C      -2.894822     -6.100641      1.797718
  N      -3.683234     -6.462193      2.995112
  C      -4.958393     -7.128500      2.644434
  C      -6.010854     -6.659740      3.626572
  N      -6.014771     -5.187342      3.619254
  Mo     -4.222242     -4.441123      4.042206
  N      -3.136793     -5.341713      5.433561
  C      -2.143147     -6.263931      4.873691
  C      -2.887329     -7.240181      3.976027
  H      -1.614828     -6.824015      5.654929
  H      -1.370791     -5.721978      4.297132
  H      -3.582886     -7.823792      4.594088
  H      -2.207344     -7.936753      3.457470
  H      -6.993952     -7.064302      3.363048
  H      -5.781384     -7.054999      4.632362
  H      -5.243626     -6.822211      1.629551
  H      -4.837464     -8.224250      2.652562
  H      -2.821747     -4.464463      0.427886
  H      -4.458136     -4.891711      0.932050
  H      -1.843261     -5.981917      2.094297
  H      -2.954057     -6.898635      1.037600
  C       1.459598     -1.834554      2.292183
  N       0.319474     -0.966391      2.571781
  C      -0.538371     -1.456938      3.650509
  C      -1.388373     -2.682427      3.288235
  C      -2.506645     -2.559684      2.219246
  C      -1.852211     -2.445680      0.821425
  C      -2.781188     -2.078654     -0.344252
  C      -3.643856     -0.856006     -0.024797
  C      -4.362362     -1.053626      1.308715
  C      -3.348428     -1.285974      2.428412
  C     -10.144916     -6.322660      5.838227
  N      -8.729210     -6.642099      5.658953
  C      -7.833150     -5.551830      6.049650
  C      -7.831614     -4.333247      5.125369
  C      -7.346425     -4.497940      3.659453
  C      -8.415277     -5.254487      2.837578
  C      -8.084198     -5.403819      1.348364
  C      -7.491937     -4.107901      0.754418
  C      -7.831700     -2.912430      1.641731
  C      -7.200967     -3.073402      3.029873
  C      -3.101119     -0.570089      8.680393
  N      -2.867512     -1.565537      7.628185
  C      -2.227699     -2.784974      8.153479
  C      -2.022193     -3.839772      7.057499
  C      -3.079083     -4.985804      6.887516
  C      -2.636984     -6.204890      7.728803
  C      -2.759870     -5.973414      9.240582
  C      -4.174055     -5.511421      9.666215
  C      -5.108755     -5.437158      8.460717
  C      -4.517852     -4.575771      7.341199
  H       2.032654     -2.115561      3.200931
  H       2.139865     -1.330399      1.593305
  H       1.120825     -2.763867      1.810341
  H       0.659111     -0.032881      2.804948
  H       0.059230     -1.744804      4.546400
  H      -1.193521     -0.630462      3.964211
  H      -0.727812     -3.513359      2.985666
  H      -1.865606     -3.018615      4.222935
  H      -1.266577     -3.352224      0.598003
  H      -1.108249     -1.641031      0.943101
  H      -2.164214     -1.891737     -1.237095
  H      -3.453543     -2.911903     -0.606250
  H      -4.364260     -0.678890     -0.837937
  H      -3.007077      0.043307      0.041338
  H      -4.985858     -0.179167      1.550737
  H      -5.041744     -1.918762      1.241468
  H      -3.840932     -1.311334      3.406797
  H      -2.656464     -0.428713      2.446308
  H     -10.377157     -5.895276      6.835992
  H     -10.469488     -5.595345      5.080013
  H     -10.744451     -7.232543      5.701728
  H      -8.502594     -7.454490      6.235142
  H      -8.068329     -5.176339      7.070715
  H      -6.815863     -5.966534      6.101401
  H      -7.191447     -3.576178      5.601707
  H      -8.838899     -3.887352      5.086455
  H      -8.659430     -6.218081      3.302075
  H      -9.328229     -4.647791      2.940570
  H      -9.010880     -5.673929      0.819047
  H      -7.393382     -6.245864      1.188380
  H      -7.853400     -3.951566     -0.272394
  H      -6.394362     -4.188473      0.689442
  H      -8.926294     -2.807332      1.720730
  H      -7.467116     -1.976345      1.191984
  H      -6.130054     -2.844273      2.942163
  H      -7.616387     -2.325533      3.720994
  H      -3.853579     -0.949187      9.386856
  H      -3.488057      0.356094      8.234703
  H      -2.189231     -0.326673      9.259724
  H      -2.226334     -1.160078      6.940873
  H      -2.858225     -3.164429      8.970776
  H      -1.248096     -2.540222      8.611650
  H      -1.962470     -3.295851      6.104113
  H      -1.038916     -4.316660      7.191161
  H      -1.588306     -6.455220      7.513646
  H      -3.243400     -7.076424      7.432718
  H      -2.492236     -6.912062      9.746959
  H      -2.003785     -5.238590      9.556303
  H      -4.590806     -6.187620     10.426645
  H      -4.124354     -4.517046     10.138953
  H      -6.083177     -5.017414      8.752474
  H      -5.317164     -6.452396      8.083137
  H      -4.531948     -3.520170      7.643083
  H      -5.192516     -4.644618      6.475950
  N      -4.666917     -2.883463      4.894942
  N      -5.121473     -1.949869      5.536714
  H      -4.361663     -1.367149      5.971768
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.921913680549
  N      -3.340374     -3.799288      2.387300
  C      -3.382361     -4.779199      1.293322
  C      -2.879901     -6.113399      1.805445
  N      -3.688146     -6.467643      2.993952
  C      -4.964987     -7.126210      2.627871
  C      -6.021595     -6.663877      3.610612
  N      -6.021381     -5.190256      3.619150
  Mo     -4.221628     -4.447836      4.039806
  N      -3.140362     -5.350629      5.434619
  C      -2.157464     -6.293093      4.885653
  C      -2.910647     -7.256889      3.982276
  H      -1.649233     -6.862992      5.672906
  H      -1.368900     -5.765192      4.317954
  H      -3.621135     -7.827518      4.595482
  H      -2.239287     -7.965670      3.469114
  H      -7.004775     -7.061724      3.336665
  H      -5.799076     -7.071141      4.613319
  H      -5.243436     -6.807664      1.614919
  H      -4.846372     -8.222186      2.625372
  H      -2.769042     -4.471674      0.443072
  H      -4.415578     -4.885769      0.919516
  H      -1.830873     -6.007903      2.115500
  H      -2.939915     -6.910848      1.045137
  C       1.477700     -1.838875      2.235482
  N       0.348675     -0.967112      2.547420
  C      -0.491936     -1.461195      3.638049
  C      -1.353563     -2.680907      3.287333
  C      -2.486189     -2.554359      2.232898
  C      -1.854499     -2.415402      0.827380
  C      -2.808372     -2.046811     -0.317138
  C      -3.676096     -0.835454      0.030489
  C      -4.368290     -1.052169      1.374970
  C      -3.332072     -1.289901      2.472498
  C     -10.152067     -6.333654      5.837347
  N      -8.737356     -6.651603      5.648761
  C      -7.838998     -5.565570      6.045257
  C      -7.837879     -4.342498      5.127068
  C      -7.353742     -4.501102      3.660766
  C      -8.418933     -5.259318      2.836086
  C      -8.079328     -5.408166      1.348057
  C      -7.475186     -4.115742      0.758800
  C      -7.826413     -2.917987      1.637555
  C      -7.213712     -3.074676      3.034176
  C      -3.108803     -0.545699      8.625281
  N      -2.858176     -1.555282      7.590767
  C      -2.240538     -2.776352      8.139968
  C      -2.027744     -3.840263      7.055342
  C      -3.084260     -4.987947      6.889472
  C      -2.639853     -6.200005      7.739708
  C      -2.767782     -5.956568      9.249294
  C      -4.186259     -5.501374      9.667887
  C      -5.116749     -5.435954      8.458640
  C      -4.523207     -4.575450      7.340273
  H       2.061434     -2.141844      3.130212
  H       2.152221     -1.326006      1.537421
  H       1.126273     -2.755725      1.739307
  H       0.700262     -0.039285      2.785424
  H       0.118837     -1.754350      4.523099
  H      -1.136535     -0.631839      3.965386
  H      -0.704442     -3.519387      2.981920
  H      -1.828747     -3.006632      4.226987
  H      -1.259250     -3.310031      0.582912
  H      -1.116423     -1.604981      0.947153
  H      -2.210505     -1.845516     -1.219745
  H      -3.476857     -2.884674     -0.573340
  H      -4.413552     -0.656654     -0.766802
  H      -3.045748      0.068659      0.092195
  H      -4.996141     -0.186898      1.637234
  H      -5.040431     -1.924034      1.310482
  H      -3.803683     -1.328053      3.460696
  H      -2.644017     -0.429627      2.486900
  H     -10.379855     -5.917385      6.840817
  H     -10.479914     -5.597800      5.088842
  H     -10.752623     -7.241583      5.693059
  H      -8.508651     -7.469996      6.215440
  H      -8.072584     -5.195432      7.068596
  H      -6.822725     -5.983023      6.094946
  H      -7.200152     -3.584602      5.606446
  H      -8.846144     -3.898812      5.089136
  H      -8.664707     -6.222751      3.300296
  H      -9.332976     -4.653576      2.935966
  H      -9.003838     -5.672687      0.812160
  H      -7.391977     -6.253683      1.191910
  H      -7.820814     -3.961409     -0.273692
  H      -6.376616     -4.198418      0.711184
  H      -8.922071     -2.814626      1.702926
  H      -7.458660     -1.982462      1.189308
  H      -6.144959     -2.831734      2.962606
  H      -7.648852     -2.332871      3.719832
  H      -3.873426     -0.914819      9.323738
  H      -3.487373      0.374129      8.160064
  H      -2.205422     -0.297240      9.215252
  H      -2.199890     -1.162760      6.911406
  H      -2.889611     -3.142230      8.948610
  H      -1.267407     -2.534646      8.612984
  H      -1.962115     -3.306647      6.097003
  H      -1.045390     -4.315857      7.198874
  H      -1.589253     -6.445852      7.529039
  H      -3.240625     -7.077570      7.450500
  H      -2.493882     -6.888358      9.764720
  H      -2.017919     -5.213241      9.559567
  H      -4.601343     -6.176646     10.429917
  H      -4.144099     -4.504563     10.136159
  H      -6.093858     -5.018825      8.744913
  H      -5.320114     -6.452841      8.082935
  H      -4.536462     -3.520415      7.644372
  H      -5.196134     -4.640173      6.474389
  N      -4.666503     -2.891016      4.899031
  N      -5.115961     -1.950290      5.535680
  H      -4.352538     -1.367288      5.966585
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.921994932586
  N      -3.340838     -3.794456      2.388709
  C      -3.381422     -4.774733      1.293309
  C      -2.882318     -6.110380      1.806459
  N      -3.691314     -6.464207      2.995299
  C      -4.968653     -7.121870      2.627811
  C      -6.025110     -6.663859      3.611919
  N      -6.024928     -5.189488      3.625367
  Mo     -4.224150     -4.443484      4.043834
  N      -3.141736     -5.350167      5.437600
  C      -2.158871     -6.294842      4.888752
  C      -2.913339     -7.256455      3.982782
  H      -1.653207     -6.866650      5.676054
  H      -1.368657     -5.768022      4.322530
  H      -3.623961     -7.828079      4.594922
  H      -2.242737     -7.964571      3.467761
  H      -7.007400     -7.061830      3.335440
  H      -5.802802     -7.073878      4.613552
  H      -5.247226     -6.798162      1.616568
  H      -4.850156     -8.217900      2.620189
  H      -2.765515     -4.468093      0.444291
  H      -4.413876     -4.878286      0.916030
  H      -1.833495     -6.007024      2.117890
  H      -2.943087     -6.907770      1.046176
  C       1.483391     -1.829031      2.229941
  N       0.351926     -0.960961      2.543388
  C      -0.486410     -1.458760      3.633662
  C      -1.348043     -2.679144      3.284417
  C      -2.479706     -2.554519      2.228366
  C      -1.850188     -2.430632      0.821087
  C      -2.809845     -2.078620     -0.323380
  C      -3.673963     -0.861148      0.010625
  C      -4.360890     -1.056579      1.361138
  C      -3.320450     -1.284564      2.456439
  C     -10.158300     -6.347690      5.833263
  N      -8.742746     -6.661998      5.647047
  C      -7.846943     -5.574650      6.044888
  C      -7.847704     -4.349443      5.129108
  C      -7.358661     -4.500890      3.663172
  C      -8.419298     -5.252793      2.826858
  C      -8.076075     -5.385503      1.337887
  C      -7.470363     -4.087614      0.762904
  C      -7.825997     -2.899086      1.651904
  C      -7.216413     -3.069772      3.048030
  C      -3.128080     -0.553854      8.636511
  N      -2.863356     -1.555632      7.599383
  C      -2.237722     -2.774382      8.142160
  C      -2.028905     -3.835625      7.054110
  C      -3.083503     -4.986112      6.893171
  C      -2.632197     -6.196297      7.742984
  C      -2.757083     -5.951965      9.252671
  C      -4.176778     -5.504044      9.674919
  C      -5.110394     -5.441498      8.467903
  C      -4.522847     -4.578452      7.348464
  H       2.069033     -2.130303      3.123816
  H       2.155455     -1.313587      1.531457
  H       1.134484     -2.746883      1.733853
  H       0.701243     -0.032895      2.783804
  H       0.126134     -1.752239      4.517291
  H      -1.131506     -0.630773      3.963600
  H      -0.699582     -3.519668      2.983573
  H      -1.824584     -2.998475      4.226156
  H      -1.253949     -3.326892      0.585187
  H      -1.113078     -1.617870      0.928903
  H      -2.217773     -1.892430     -1.232950
  H      -3.480545     -2.920083     -0.561319
  H      -4.414541     -0.691940     -0.785833
  H      -3.041331      0.042257      0.056176
  H      -4.983334     -0.184731      1.614186
  H      -5.038130     -1.926110      1.311771
  H      -3.787154     -1.308750      3.446848
  H      -2.628974     -0.426977      2.457531
  H     -10.389461     -5.934755      6.837235
  H     -10.485870     -5.610542      5.086024
  H     -10.756515     -7.256431      5.684733
  H      -8.513027     -7.480807      6.212545
  H      -8.082031     -5.206666      7.068644
  H      -6.830080     -5.990288      6.095476
  H      -7.214739     -3.590041      5.612755
  H      -8.857550     -3.909332      5.089840
  H      -8.665732     -6.220541      3.281079
  H      -9.335085     -4.650148      2.930196
  H      -8.999784     -5.643254      0.797388
  H      -7.389332     -6.229886      1.173477
  H      -7.811686     -3.924281     -0.269580
  H      -6.371266     -4.168178      0.719167
  H      -8.921934     -2.797553      1.715317
  H      -7.457923     -1.958677      1.214334
  H      -6.147895     -2.825747      2.979700
  H      -7.652086     -2.333954      3.739790
  H      -3.891528     -0.935490      9.329534
  H      -3.515672      0.363404      8.173787
  H      -2.230188     -0.297294      9.231410
  H      -2.211391     -1.154775      6.919211
  H      -2.879837     -3.143963      8.954427
  H      -1.262338     -2.531084      8.609741
  H      -1.969880     -3.300245      6.096431
  H      -1.044509     -4.308953      7.190741
  H      -1.581219     -6.437985      7.529692
  H      -3.230017     -7.076817      7.456985
  H      -2.476417     -6.881370      9.768655
  H      -2.010247     -5.204329      9.559693
  H      -4.586917     -6.182379     10.436827
  H      -4.138179     -4.507850     10.144675
  H      -6.088645     -5.028999      8.756741
  H      -5.310348     -6.459083      8.092381
  H      -4.538610     -3.523750      7.653611
  H      -5.198334     -4.643709      6.484735
  N      -4.670741     -2.888961      4.908489
  N      -5.122751     -1.949206      5.546076
  H      -4.362598     -1.365143      5.979528
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922028844825
  N      -3.343928     -3.793975      2.381616
  C      -3.382699     -4.777684      1.289026
  C      -2.882039     -6.111720      1.805030
  N      -3.689247     -6.463900      2.995686
  C      -4.966814     -7.122322      2.630881
  C      -6.022169     -6.663195      3.615511
  N      -6.021125     -5.188734      3.626804
  Mo     -4.220543     -4.441367      4.042427
  N      -3.139706     -5.348860      5.437219
  C      -2.155549     -6.292473      4.888441
  C      -2.909086     -7.255379      3.982524
  H      -1.648819     -6.863166      5.675799
  H      -1.366286     -5.765160      4.321505
  H      -3.617998     -7.828748      4.595001
  H      -2.237700     -7.961929      3.466474
  H      -7.004436     -7.061897      3.340461
  H      -5.799302     -7.071215      4.617771
  H      -5.246510     -6.798784      1.619880
  H      -4.848275     -8.218401      2.623374
  H      -2.767285     -4.473336      0.439070
  H      -4.415117     -4.883190      0.911753
  H      -1.832937     -6.007030      2.115211
  H      -2.942761     -6.910729      1.046357
  C       1.480711     -1.832499      2.220798
  N       0.349009     -0.964743      2.533893
  C      -0.486951     -1.462881      3.625814
  C      -1.349075     -2.683107      3.276267
  C      -2.481438     -2.554946      2.221898
  C      -1.851798     -2.425504      0.814936
  C      -2.811260     -2.067199     -0.328051
  C      -3.673049     -0.849671      0.010749
  C      -4.361099     -1.050063      1.359843
  C      -3.321542     -1.284743      2.454533
  C     -10.156496     -6.320710      5.841641
  N      -8.740775     -6.637996      5.662933
  C      -7.845358     -5.546797      6.051389
  C      -7.845000     -4.331587      5.122500
  C      -7.354870     -4.498522      3.658141
  C      -8.416115     -5.256787      2.828481
  C      -8.073459     -5.403992      1.341200
  C      -7.468292     -4.111414      0.754549
  C      -7.824457     -2.915259      1.633255
  C      -7.211527     -3.073727      3.029211
  C      -3.147582     -0.571597      8.674424
  N      -2.881871     -1.559891      7.625423
  C      -2.242635     -2.777797      8.151993
  C      -2.034098     -3.830684      7.055243
  C      -3.083237     -4.985827      6.893261
  C      -2.625979     -6.195550      7.740698
  C      -2.751544     -5.955131      9.250938
  C      -4.173125     -5.514910      9.674571
  C      -5.107194     -5.453299      8.467901
  C      -4.524104     -4.585407      7.349921
  H       2.070155     -2.127877      3.114089
  H       2.149225     -1.319998      1.516765
  H       1.130867     -2.753741      1.731609
  H       0.697401     -0.035858      2.772582
  H       0.127831     -1.757965      4.507360
  H      -1.131812     -0.635803      3.958670
  H      -0.700748     -3.522591      2.972393
  H      -1.823697     -3.004178      4.218954
  H      -1.255852     -3.320853      0.575046
  H      -1.115039     -1.612985      0.926314
  H      -2.219598     -1.878722     -1.237407
  H      -3.483809     -2.906342     -0.568592
  H      -4.412766     -0.675463     -0.785431
  H      -3.038681      0.052277      0.060902
  H      -4.981227     -0.177556      1.616321
  H      -5.040787     -1.917137      1.306046
  H      -3.789017     -1.313335      3.444673
  H      -2.629024     -0.427897      2.459928
  H     -10.390580     -5.897829      6.840751
  H     -10.480849     -5.590517      5.086275
  H     -10.755136     -7.230256      5.699859
  H      -8.513463     -7.451039      6.237526
  H      -8.082297     -5.168034      7.070857
  H      -6.828516     -5.961510      6.108276
  H      -7.211565     -3.567745      5.598298
  H      -8.854641     -3.891307      5.078733
  H      -8.663514     -6.219951      3.291636
  H      -9.331424     -4.652429      2.926030
  H      -8.997659     -5.666163      0.803684
  H      -7.387111     -6.250147      1.184211
  H      -7.809465     -3.957907     -0.279481
  H      -6.369125     -4.191829      0.712053
  H      -8.920406     -2.814016      1.697426
  H      -7.457391     -1.978445      1.187250
  H      -6.142874     -2.832811      2.954156
  H      -7.642653     -2.330373      3.715655
  H      -3.904420     -0.966819      9.367154
  H      -3.544775      0.347751      8.224072
  H      -2.248935     -0.313785      9.267785
  H      -2.239163     -1.146892      6.944296
  H      -2.874883     -3.158203      8.967059
  H      -1.265021     -2.532020      8.613725
  H      -1.982572     -3.288768      6.100727
  H      -1.046665     -4.299880      7.184046
  H      -1.573980     -6.432054      7.526658
  H      -3.219784     -7.078285      7.453151
  H      -2.466400     -6.884354      9.764812
  H      -2.007984     -5.204885      9.559533
  H      -4.580148     -6.197597     10.434254
  H      -4.138963     -4.520096     10.147562
  H      -6.087082     -5.045735      8.758179
  H      -5.302718     -6.470952      8.090561
  H      -4.544157     -3.531335      7.657347
  H      -5.199766     -4.651960      6.486201
  N      -4.666704     -2.887270      4.906831
  N      -5.118963     -1.947676      5.543996
  H      -4.359977     -1.368290      5.984267
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922061800132
  N      -3.342218     -3.794277      2.383377
  C      -3.380216     -4.779119      1.292204
  C      -2.880030     -6.112598      1.810063
  N      -3.687952     -6.463902      3.000253
  C      -4.964600     -7.122661      2.634701
  C      -6.020427     -6.662339      3.617546
  N      -6.018331     -5.188356      3.626670
  Mo     -4.219189     -4.439746      4.044279
  N      -3.139823     -5.346672      5.439838
  C      -2.155820     -6.291098      4.893180
  C      -2.908525     -7.254810      3.987848
  H      -1.650089     -6.860954      5.681735
  H      -1.365867     -5.765101      4.325973
  H      -3.617350     -7.828489      4.600176
  H      -2.236510     -7.961089      3.472285
  H      -7.002630     -7.061402      3.342717
  H      -5.798718     -7.068623      4.620811
  H      -5.243174     -6.799440      1.623192
  H      -4.846243     -8.218807      2.627659
  H      -2.763350     -4.476655      0.442500
  H      -4.412190     -4.884649      0.913321
  H      -1.830979     -6.007861      2.120632
  H      -2.940299     -6.911975      1.051643
  C       1.484522     -1.842498      2.201645
  N       0.356590     -0.970365      2.516331
  C      -0.476669     -1.464150      3.612312
  C      -1.343849     -2.683376      3.269231
  C      -2.481638     -2.554543      2.221311
  C      -1.859282     -2.421299      0.811380
  C      -2.825802     -2.063667     -0.325898
  C      -3.687068     -0.847406      0.018699
  C      -4.367938     -1.049936      1.371191
  C      -3.322714     -1.285747      2.460242
  C     -10.156301     -6.326984      5.828634
  N      -8.739804     -6.643019      5.653674
  C      -7.846213     -5.552004      6.046463
  C      -7.844460     -4.334426      5.120907
  C      -7.352107     -4.498818      3.656869
  C      -8.411621     -5.257298      2.825530
  C      -8.067313     -5.403680      1.338783
  C      -7.461906     -4.110318      0.754006
  C      -7.820348     -2.914526      1.632804
  C      -7.208407     -3.073580      3.029097
  C      -3.144606     -0.574181      8.688883
  N      -2.878723     -1.556964      7.634968
  C      -2.241197     -2.777250      8.156564
  C      -2.034600     -3.827908      7.057022
  C      -3.084103     -4.981699      6.895621
  C      -2.630273     -6.192312      7.744143
  C      -2.759264     -5.954506      9.254490
  C      -4.180942     -5.511814      9.675346
  C      -5.112130     -5.444472      8.466676
  C      -4.523714     -4.576733      7.351553
  H       2.078003     -2.134505      3.093443
  H       2.150484     -1.335610      1.491071
  H       1.129329     -2.765619      1.719779
  H       0.708424     -0.041816      2.751456
  H       0.141418     -1.759718      4.491449
  H      -1.118122     -0.635177      3.947061
  H      -0.698589     -3.524269      2.962448
  H      -1.812245     -3.002494      4.214950
  H      -1.261786     -3.314370      0.566823
  H      -1.124827     -1.606420      0.920731
  H      -2.239984     -1.873996     -1.238835
  H      -3.498943     -2.903604     -0.562788
  H      -4.431071     -0.673107     -0.773539
  H      -3.053474      0.055288      0.066692
  H      -4.986266     -0.177339      1.632064
  H      -5.048553     -1.916183      1.319618
  H      -3.785107     -1.316763      3.453148
  H      -2.631278     -0.427942      2.463555
  H     -10.393775     -5.905604      6.827643
  H     -10.478839     -5.595934      5.073254
  H     -10.753892     -7.236799      5.683737
  H      -8.513363     -7.456774      6.227801
  H      -8.085181     -5.176022      7.066598
  H      -6.829101     -5.966178      6.103652
  H      -7.210964     -3.572441      5.599142
  H      -8.853874     -3.893512      5.077259
  H      -8.658510     -6.221077      3.288028
  H      -9.327517     -4.653686      2.922136
  H      -8.991075     -5.665407      0.800195
  H      -7.380758     -6.249765      1.181674
  H      -7.800907     -3.956911     -0.280792
  H      -6.362559     -4.190235      0.713816
  H      -8.916453     -2.813927      1.695804
  H      -7.453109     -1.977150      1.187976
  H      -6.139424     -2.833098      2.954235
  H      -7.638890     -2.330168      3.715897
  H      -3.903882     -0.971812      9.377730
  H      -3.538896      0.348725      8.243092
  H      -2.247227     -0.320888      9.286347
  H      -2.235324     -1.140827      6.956410
  H      -2.873783     -3.158952      8.970974
  H      -1.262664     -2.535624      8.618863
  H      -1.984879     -3.283619      6.103524
  H      -1.047339     -4.298344      7.183153
  H      -1.578129     -6.430232      7.532227
  H      -3.224700     -7.074017      7.454416
  H      -2.477801     -6.885493      9.767326
  H      -2.014475     -5.207016      9.566790
  H      -4.591904     -6.195675     10.431932
  H      -4.145308     -4.518458     10.151459
  H      -6.091115     -5.033882      8.755938
  H      -5.310995     -6.460864      8.086999
  H      -4.539014     -3.523075      7.661394
  H      -5.198559     -4.638391      6.486904
  N      -4.665738     -2.885405      4.907085
  N      -5.120308     -1.946272      5.542557
  H      -4.363614     -1.368320      5.988415
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922104999593
  N      -3.334174     -3.794031      2.386227
  C      -3.370052     -4.779893      1.295894
  C      -2.874176     -6.113884      1.816137
  N      -3.686952     -6.463315      3.003485
  C      -4.962335     -7.121017      2.632489
  C      -6.020110     -6.661358      3.613231
  N      -6.016105     -5.187616      3.624431
  Mo     -4.217697     -4.438096      4.044712
  N      -3.142976     -5.346129      5.442212
  C      -2.160346     -6.294266      4.900299
  C      -2.912354     -7.256298      3.993080
  H      -1.659866     -6.865066      5.691345
  H      -1.366468     -5.771649      4.335397
  H      -3.623985     -7.829102      4.602977
  H      -2.240357     -7.963433      3.478727
  H      -7.002115     -7.059380      3.336354
  H      -5.801246     -7.068813      4.616703
  H      -5.237947     -6.794738      1.621069
  H      -4.844080     -8.217141      2.622626
  H      -2.748428     -4.480013      0.448523
  H      -4.400360     -4.883074      0.911739
  H      -1.825865     -6.011177      2.129994
  H      -2.933456     -6.913292      1.057647
  C       1.498943     -1.863597      2.163379
  N       0.378993     -0.984078      2.486058
  C      -0.447824     -1.471456      3.590004
  C      -1.326063     -2.686776      3.257974
  C      -2.473234     -2.554201      2.221373
  C      -1.865493     -2.416689      0.805658
  C      -2.846782     -2.061704     -0.319317
  C      -3.702137     -0.844034      0.034973
  C      -4.367125     -1.044700      1.395747
  C      -3.310313     -1.284913      2.472461
  C     -10.151850     -6.336354      5.823473
  N      -8.734915     -6.650012      5.647808
  C      -7.842872     -5.558682      6.043050
  C      -7.842900     -4.338490      5.120988
  C      -7.350157     -4.498450      3.656502
  C      -8.409289     -5.255014      2.823081
  C      -8.064670     -5.397975      1.336126
  C      -7.456052     -4.104098      0.755819
  C      -7.816965     -2.909705      1.635792
  C      -7.206670     -3.071680      3.032554
  C      -3.172960     -0.577955      8.706191
  N      -2.898252     -1.550237      7.644974
  C      -2.254058     -2.769949      8.158075
  C      -2.046696     -3.815425      7.053454
  C      -3.088479     -4.975790      6.897363
  C      -2.627798     -6.181245      7.749823
  C      -2.762824     -5.944006      9.259716
  C      -4.188823     -5.511559      9.676452
  C      -5.116683     -5.447143      8.465001
  C      -4.529194     -4.575328      7.352860
  H       2.100955     -2.153794      3.050112
  H       2.159371     -1.364211      1.442363
  H       1.133332     -2.787477      1.690959
  H       0.738540     -0.057328      2.716770
  H       0.176519     -1.769747      4.463750
  H      -1.081142     -0.638445      3.929931
  H      -0.688492     -3.532239      2.947639
  H      -1.786480     -2.999686      4.209223
  H      -1.266527     -3.306417      0.552983
  H      -1.133193     -1.599048      0.908668
  H      -2.273982     -1.874563     -1.241012
  H      -3.523634     -2.902221     -0.544177
  H      -4.455513     -0.669077     -0.748263
  H      -3.066742      0.057862      0.074627
  H      -4.978881     -0.169680      1.664230
  H      -5.052055     -1.907683      1.351377
  H      -3.760683     -1.317119      3.471003
  H      -2.617337     -0.428377      2.469550
  H     -10.390081     -5.917821      6.823538
  H     -10.475257     -5.603717      5.069960
  H     -10.748266     -7.246565      5.676052
  H      -8.507237     -7.464684      6.220214
  H      -8.081799     -5.185914      7.064412
  H      -6.825069     -5.971509      6.098495
  H      -7.209666     -3.577348      5.600715
  H      -8.852678     -3.898255      5.079372
  H      -8.656333     -6.219896      3.283380
  H      -9.325100     -4.651480      2.920821
  H      -8.989110     -5.655488      0.796553
  H      -7.380284     -6.245345      1.176243
  H      -7.790370     -3.949068     -0.280275
  H      -6.356596     -4.185018      0.720434
  H      -8.913199     -2.809695      1.697085
  H      -7.449199     -1.971207      1.193677
  H      -6.137537     -2.830920      2.958708
  H      -7.636968     -2.329584      3.720924
  H      -3.932041     -0.985541      9.389564
  H      -3.571089      0.346614      8.267218
  H      -2.279247     -0.324049      9.308979
  H      -2.257003     -1.123983      6.970647
  H      -2.882757     -3.157628      8.972761
  H      -1.274830     -2.527671      8.618825
  H      -2.008332     -3.267756      6.101120
  H      -1.055264     -4.279285      7.171217
  H      -1.573268     -6.411271      7.540954
  H      -3.214667     -7.068016      7.459949
  H      -2.476324     -6.872958      9.773526
  H      -2.023945     -5.191713      9.574400
  H      -4.598067     -6.200128     10.429738
  H      -4.161138     -4.519241     10.155351
  H      -6.098279     -5.041380      8.752314
  H      -5.310283     -6.464055      8.083601
  H      -4.546083     -3.522522      7.665875
  H      -5.203200     -4.635366      6.487611
  N      -4.666090     -2.884982      4.908638
  N      -5.124350     -1.945831      5.541325
  H      -4.371301     -1.369320      5.995437
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922127079319
  N      -3.335510     -3.793965      2.386560
  C      -3.368142     -4.780387      1.296781
  C      -2.872057     -6.114015      1.817538
  N      -3.687047     -6.464612      3.003026
  C      -4.961673     -7.122316      2.629203
  C      -6.020621     -6.664434      3.610105
  N      -6.017504     -5.190710      3.623708
  Mo     -4.219896     -4.440457      4.043776
  N      -3.148295     -5.349327      5.442876
  C      -2.165005     -6.297426      4.902633
  C      -2.914697     -7.258693      3.993134
  H      -1.666247     -6.868367      5.694657
  H      -1.369708     -5.774820      4.339629
  H      -3.627500     -7.832598      4.600588
  H      -2.241442     -7.964895      3.479158
  H      -7.002328     -7.062358      3.332340
  H      -5.802048     -7.073234      4.613097
  H      -5.236732     -6.794323      1.618223
  H      -4.842410     -8.218254      2.617309
  H      -2.745063     -4.480196      0.450473
  H      -4.397454     -4.884373      0.910540
  H      -1.824458     -6.010481      2.133450
  H      -2.929046     -6.913122      1.058563
  C       1.501310     -1.864235      2.161507
  N       0.381474     -0.986568      2.489557
  C      -0.442917     -1.477964      3.593565
  C      -1.323076     -2.691662      3.259542
  C      -2.471523     -2.555168      2.224862
  C      -1.866754     -2.415704      0.808208
  C      -2.851972     -2.060107     -0.312745
  C      -3.702277     -0.839749      0.044593
  C      -4.363505     -1.038649      1.407430
  C      -3.304832     -1.284438      2.480954
  C     -10.159189     -6.339180      5.818151
  N      -8.742603     -6.654648      5.642972
  C      -7.849392     -5.564914      6.040087
  C      -7.846874     -4.343762      5.119149
  C      -7.352175     -4.501852      3.655282
  C      -8.410609     -5.257223      2.819691
  C      -8.065134     -5.397747      1.332633
  C      -7.456001     -4.102902      0.755094
  C      -7.818561     -2.910213      1.636673
  C      -7.208554     -3.074226      3.033475
  C      -3.167007     -0.571022      8.698470
  N      -2.893965     -1.543233      7.636579
  C      -2.251174     -2.764029      8.148822
  C      -2.049773     -3.811951      7.045051
  C      -3.090380     -4.974409      6.896944
  C      -2.624496     -6.176223      7.751549
  C      -2.757204     -5.936187      9.261169
  C      -4.183711     -5.507056      9.679550
  C      -5.113724     -5.447133      8.469439
  C      -4.530539     -4.575470      7.355050
  H       2.107001     -2.155057      3.045531
  H       2.158390     -1.363150      1.438632
  H       1.135002     -2.787763      1.689093
  H       0.741090     -0.060567      2.723193
  H       0.182993     -1.779871      4.464865
  H      -1.075014     -0.646025      3.938188
  H      -0.686861     -3.537452      2.947342
  H      -1.782012     -3.004501      4.211808
  H      -1.268118     -3.304792      0.552818
  H      -1.134116     -1.598245      0.910082
  H      -2.283320     -1.875647     -1.237522
  H      -3.531889     -2.899471     -0.532780
  H      -4.457836     -0.662284     -0.735949
  H      -3.063869      0.060104      0.082118
  H      -4.970789     -0.161329      1.678614
  H      -5.052233     -1.898462      1.363849
  H      -3.752537     -1.317862      3.480429
  H      -2.609490     -0.429898      2.478429
  H     -10.397560     -5.921988      6.818743
  H     -10.480950     -5.604735      5.065696
  H     -10.756902     -7.248193      5.668720
  H      -8.516505     -7.470241      6.214639
  H      -8.088836     -5.192778      7.061540
  H      -6.832137     -5.979036      6.096247
  H      -7.213492     -3.583803      5.600344
  H      -8.856046     -3.902329      5.076728
  H      -8.658575     -6.222638      3.278218
  H      -9.326306     -4.653587      2.917719
  H      -8.989468     -5.653906      0.792216
  H      -7.381003     -6.244987      1.171321
  H      -7.788522     -3.946497     -0.281359
  H      -6.356551     -4.183520      0.721600
  H      -8.914887     -2.811258      1.697400
  H      -7.451287     -1.970630      1.196463
  H      -6.139381     -2.833968      2.959686
  H      -7.638055     -2.332755      3.722978
  H      -3.926163     -0.977396      9.382377
  H      -3.563756      0.354491      8.260271
  H      -2.272685     -0.318672      9.300966
  H      -2.252865     -1.116901      6.962128
  H      -2.877932     -3.148779      8.966303
  H      -1.269642     -2.523853      8.605688
  H      -2.018267     -3.266018      6.091567
  H      -1.056939     -4.274111      7.157561
  H      -1.569716     -6.403634      7.540939
  H      -3.209517     -7.065306      7.465072
  H      -2.467112     -6.863325      9.776227
  H      -2.019763     -5.181382      9.573140
  H      -4.589829     -6.195802     10.434353
  H      -4.158051     -4.513989     10.156981
  H      -6.095943     -5.043616      8.757822
  H      -5.305158     -6.465148      8.090090
  H      -4.547946     -3.522506      7.667211
  H      -5.206543     -4.637111      6.491536
  N      -4.671020     -2.888913      4.908923
  N      -5.132437     -1.950833      5.541037
  H      -4.381466     -1.369955      5.993301
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922159219595
  N      -3.335266     -3.793699      2.387302
  C      -3.364516     -4.780823      1.298441
  C      -2.869149     -6.114262      1.820148
  N      -3.687253     -6.465836      3.003098
  C      -4.961385     -7.122249      2.625244
  C      -6.021121     -6.666493      3.606383
  N      -6.017754     -5.193159      3.623984
  Mo     -4.220623     -4.443355      4.043312
  N      -3.154954     -5.353327      5.445352
  C      -2.171512     -6.302614      4.908113
  C      -2.918703     -7.261779      3.994423
  H      -1.676978     -6.874833      5.701856
  H      -1.372628     -5.781141      4.348925
  H      -3.634021     -7.836575      4.598028
  H      -2.244075     -7.967403      3.481474
  H      -7.002953     -7.063041      3.327172
  H      -5.803131     -7.077952      4.608440
  H      -5.235545     -6.791532      1.615006
  H      -4.841671     -8.217997      2.610407
  H      -2.739645     -4.480870      0.453237
  H      -4.392729     -4.885156      0.909938
  H      -1.822481     -6.010121      2.138824
  H      -2.923565     -6.913068      1.060694
  C       1.508674     -1.880038      2.137916
  N       0.394329     -1.001751      2.482301
  C      -0.422184     -1.498207      3.589597
  C      -1.310825     -2.705735      3.255336
  C      -2.465064     -2.558328      2.228946
  C      -1.870881     -2.414010      0.808601
  C      -2.867422     -2.055267     -0.300725
  C      -3.706920     -0.830455      0.066793
  C      -4.355978     -1.027867      1.435620
  C      -3.289339     -1.284772      2.498433
  C     -10.162314     -6.352054      5.807530
  N      -8.745511     -6.666451      5.632128
  C      -7.853190     -5.578155      6.035311
  C      -7.849901     -4.353117      5.119413
  C      -7.352523     -4.504215      3.656137
  C      -8.409421     -5.256338      2.815407
  C      -8.061822     -5.389316      1.327880
  C      -7.452104     -4.091469      0.757498
  C      -7.817113     -2.903446      1.644108
  C      -7.208466     -3.073859      3.040892
  C      -3.181430     -0.556503      8.686632
  N      -2.907673     -1.529325      7.625013
  C      -2.262628     -2.749108      8.138007
  C      -2.063942     -3.798608      7.034861
  C      -3.095258     -4.970567      6.897669
  C      -2.616075     -6.163139      7.757422
  C      -2.749893     -5.917946      9.266028
  C      -4.180547     -5.501901      9.683567
  C      -5.111695     -5.455743      8.473580
  C      -4.537651     -4.581404      7.356865
  H       2.123406     -2.176721      3.013666
  H       2.158782     -1.376853      1.410263
  H       1.135250     -2.800183      1.664679
  H       0.758891     -0.078989      2.720817
  H       0.209250     -1.808944      4.453653
  H      -1.047719     -0.666124      3.945425
  H      -0.680902     -3.553974      2.937042
  H      -1.764312     -3.017537      4.210393
  H      -1.274502     -3.302084      0.544871
  H      -1.136444     -1.597714      0.906609
  H      -2.309808     -1.874517     -1.232874
  H      -3.553870     -2.891884     -0.510544
  H      -4.469506     -0.647427     -0.705528
  H      -3.062737      0.065425      0.098887
  H      -4.954295     -0.147005      1.715089
  H      -5.051221     -1.882557      1.395580
  H      -3.727975     -1.320763      3.501485
  H      -2.589324     -0.434271      2.493927
  H     -10.401691     -5.940151      6.810036
  H     -10.483347     -5.613644      5.058693
  H     -10.759829     -7.260239      5.652739
  H      -8.519926     -7.484512      6.200382
  H      -8.094453     -5.210372      7.057823
  H      -6.835695     -5.991827      6.091395
  H      -7.217723     -3.594776      5.604691
  H      -8.859064     -3.911924      5.076927
  H      -8.658247     -6.223868      3.268821
  H      -9.325224     -4.653216      2.915093
  H      -8.985495     -5.642823      0.785101
  H      -7.377389     -6.235490      1.162941
  H      -7.782115     -3.930496     -0.279010
  H      -6.352609     -4.171361      0.726423
  H      -8.913568     -2.806014      1.703737
  H      -7.450375     -1.961286      1.209002
  H      -6.139152     -2.834268      2.968782
  H      -7.637564     -2.335034      3.733380
  H      -3.938971     -0.962527      9.372362
  H      -3.579310      0.368309      8.248132
  H      -2.286590     -0.302767      9.287644
  H      -2.267121     -1.101278      6.950823
  H      -2.886556     -3.132365      8.958178
  H      -1.279779     -2.507407      8.590892
  H      -2.047881     -3.254248      6.080489
  H      -1.065922     -4.251616      7.137864
  H      -1.559162     -6.380285      7.546473
  H      -3.192275     -7.059479      7.475886
  H      -2.449947     -6.840030      9.784446
  H      -2.019885     -5.154606      9.574576
  H      -4.579264     -6.192215     10.440821
  H      -4.164822     -4.506915     10.157300
  H      -6.097850     -5.061414      8.761246
  H      -5.292685     -6.476729      8.097445
  H      -4.562071     -3.528461      7.668284
  H      -5.214405     -4.648767      6.494485
  N      -4.674167     -2.893534      4.911380
  N      -5.138484     -1.956218      5.542602
  H      -4.388766     -1.370519      5.991508
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922219484651
  N      -3.332663     -3.791917      2.386061
  C      -3.371894     -4.776837      1.295236
  C      -2.875541     -6.111238      1.813774
  N      -3.686389     -6.460648      3.002264
  C      -4.962025     -7.119919      2.633816
  C      -6.019334     -6.659057      3.615623
  N      -6.017214     -5.185024      3.624088
  Mo     -4.218429     -4.435491      4.042542
  N      -3.142301     -5.342137      5.439862
  C      -2.158508     -6.288246      4.897444
  C      -2.910112     -7.251830      3.991461
  H      -1.656053     -6.857936      5.688101
  H      -1.366202     -5.764071      4.331703
  H      -3.620853     -7.824560      4.602418
  H      -2.237885     -7.958965      3.477344
  H      -7.001465     -7.058296      3.341225
  H      -5.798337     -7.064889      4.619287
  H      -5.239538     -6.796344      1.622126
  H      -4.842697     -8.215830      2.626245
  H      -2.751563     -4.476721      0.447003
  H      -4.402913     -4.879260      0.913469
  H      -1.826694     -6.008744      2.125550
  H      -2.936343     -6.910233      1.055051
  C       1.502336     -1.866536      2.166909
  N       0.382234     -0.984052      2.480736
  C      -0.448648     -1.462437      3.585805
  C      -1.326202     -2.679448      3.258815
  C      -2.471940     -2.551458      2.219632
  C      -1.862043     -2.419748      0.804210
  C      -2.839843     -2.064502     -0.323588
  C      -3.694401     -0.845015      0.026989
  C      -4.362056     -1.042418      1.386767
  C      -3.307854     -1.280887      2.466112
  C     -10.141105     -6.342902      5.835639
  N      -8.722912     -6.649764      5.657766
  C      -7.835945     -5.552620      6.048077
  C      -7.842661     -4.335050      5.122462
  C      -7.351874     -4.496856      3.657937
  C      -8.412642     -5.255054      2.827755
  C      -8.069777     -5.401320      1.340427
  C      -7.461123     -4.109072      0.756408
  C      -7.820223     -2.912494      1.633995
  C      -7.210248     -3.071017      3.031622
  C      -3.169529     -0.579289      8.715061
  N      -2.900743     -1.552254      7.652246
  C      -2.255843     -2.773117      8.163565
  C      -2.048480     -3.817280      7.057520
  C      -3.091637     -4.976095      6.895937
  C      -2.634343     -6.184301      7.745897
  C      -2.772899     -5.951529      9.256065
  C      -4.199427     -5.518678      9.670422
  C      -5.124465     -5.450263      8.456960
  C      -4.533840     -4.576604      7.347766
  H       2.100412     -2.153215      3.057426
  H       2.166254     -1.371395      1.446265
  H       1.137767     -2.792084      1.697218
  H       0.742187     -0.055952      2.705106
  H       0.171977     -1.754521      4.464168
  H      -1.082461     -0.626364      3.916842
  H      -0.687671     -3.525669      2.952626
  H      -1.787633     -2.989465      4.211121
  H      -1.266013     -3.312362      0.555079
  H      -1.126335     -1.604975      0.905876
  H      -2.263937     -1.878949     -1.243617
  H      -3.517048     -2.904191     -0.549899
  H      -4.446321     -0.670835     -0.757727
  H      -3.058141      0.056223      0.065939
  H      -4.974275     -0.166906      1.652442
  H      -5.046760     -1.905439      1.342544
  H      -3.760014     -1.309712      3.463501
  H      -2.613983     -0.425236      2.462304
  H     -10.379011     -5.921425      6.834500
  H     -10.470346     -5.615255      5.079881
  H     -10.732953     -7.256889      5.693735
  H      -8.489659     -7.460839      6.232939
  H      -8.075127     -5.178067      7.068575
  H      -6.816135     -5.960298      6.103311
  H      -7.211273     -3.570452      5.598819
  H      -8.853858     -3.898344      5.081330
  H      -8.659417     -6.218801      3.290359
  H      -9.327850     -4.650707      2.925398
  H      -8.994766     -5.659948      0.802392
  H      -7.385679     -6.249004      1.181743
  H      -7.796776     -3.955921     -0.279495
  H      -6.361979     -4.191084      0.719556
  H      -8.916295     -2.811576      1.695163
  H      -7.452016     -1.975413      1.189351
  H      -6.141354     -2.829139      2.958984
  H      -7.642488     -2.328276      3.718034
  H      -3.925615     -0.985023      9.402574
  H      -3.567887      0.345967      8.277958
  H      -2.272273     -0.327365      9.313147
  H      -2.260116     -1.126206      6.977257
  H      -2.883994     -3.161774      8.977972
  H      -1.276628     -2.530714      8.623974
  H      -2.007024     -3.268146      6.106273
  H      -1.057926     -4.282549      7.176638
  H      -1.579530     -6.414836      7.539005
  H      -3.221549     -7.069299      7.451553
  H      -2.488833     -6.882481      9.767497
  H      -2.034041     -5.201097      9.575062
  H      -4.611128     -6.208634     10.421027
  H      -4.171972     -4.527635     10.151805
  H      -6.105997     -5.043634      8.743062
  H      -5.319057     -6.465854      8.072846
  H      -4.552305     -3.524329      7.661644
  H      -5.205393     -4.636045      6.480586
  N      -4.667894     -2.881535      4.905905
  N      -5.127038     -1.942133      5.538298
  H      -4.374579     -1.376806      6.008325
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922234016047
  N      -3.329147     -3.790083      2.387085
  C      -3.369632     -4.774676      1.296057
  C      -2.873018     -6.109135      1.813865
  N      -3.682953     -6.458894      3.002734
  C      -4.958426     -7.118721      2.635052
  C      -6.015121     -6.658254      3.617320
  N      -6.014216     -5.184321      3.625154
  Mo     -4.215744     -4.434138      4.042664
  N      -3.140022     -5.340081      5.440223
  C      -2.155206     -6.285067      4.898082
  C      -2.905883     -7.249343      3.991927
  H      -1.652278     -6.854190      5.688916
  H      -1.363320     -5.760151      4.332463
  H      -3.616127     -7.822718      4.602881
  H      -2.232986     -7.955945      3.477932
  H      -6.997155     -7.058299      3.343938
  H      -5.792884     -7.063534      4.620891
  H      -5.236699     -6.795543      1.623465
  H      -4.838522     -8.214572      2.627724
  H      -2.750108     -4.474765      0.447182
  H      -4.401052     -4.876879      0.915459
  H      -1.823907     -6.006716      2.124848
  H      -2.934379     -6.907806      1.054851
  C       1.509132     -1.881396      2.148487
  N       0.394059     -0.993479      2.464894
  C      -0.434807     -1.465122      3.574317
  C      -1.318199     -2.679865      3.254128
  C      -2.468143     -2.549774      2.219750
  C      -1.864193     -2.416084      0.802056
  C      -2.847581     -2.060343     -0.320625
  C      -3.700965     -0.841387      0.034869
  C      -4.361989     -1.039746      1.397713
  C      -3.302607     -1.279508      2.471640
  C     -10.143578     -6.338186      5.837695
  N      -8.725699     -6.646668      5.659587
  C      -7.837586     -5.550103      6.048708
  C      -7.841562     -4.333508      5.121850
  C      -7.349666     -4.496962      3.658010
  C      -8.410055     -5.256694      2.828460
  C      -8.067433     -5.404007      1.341085
  C      -7.459619     -4.111925      0.755772
  C      -7.819200     -2.914843      1.632318
  C      -7.209640     -3.071615      3.030360
  C      -3.188873     -0.582272      8.723902
  N      -2.915337     -1.551895      7.658978
  C      -2.264984     -2.771191      8.167955
  C      -2.053940     -3.812143      7.059456
  C      -3.092396     -4.974629      6.896481
  C      -2.632509     -6.181896      7.746075
  C      -2.774060     -5.951238      9.256202
  C      -4.202483     -5.522821      9.668692
  C      -5.126166     -5.455511      8.454037
  C      -4.536195     -4.579227      7.346580
  H       2.109260     -2.169348      3.037192
  H       2.172534     -1.390184      1.424669
  H       1.139025     -2.806058      1.681306
  H       0.758970     -0.066321      2.685195
  H       0.187404     -1.756861      4.451618
  H      -1.064120     -0.625385      3.904705
  H      -0.683368     -3.528337      2.946328
  H      -1.775127     -2.986935      4.209484
  H      -1.268737     -3.308055      0.549297
  H      -1.127889     -1.601554      0.901215
  H      -2.276194     -1.873738     -1.243264
  H      -3.525341     -2.900313     -0.544312
  H      -4.457017     -0.667207     -0.745883
  H      -3.064838      0.060065      0.070844
  H      -4.972901     -0.164483      1.667203
  H      -5.046923     -1.902803      1.355738
  H      -3.749777     -1.309171      3.471248
  H      -2.608547     -0.424080      2.465212
  H     -10.380492     -5.914856      6.836002
  H     -10.472549     -5.611433      5.080951
  H     -10.736372     -7.251858      5.697654
  H      -8.492794     -7.456954      6.236138
  H      -8.076772     -5.174042      7.068619
  H      -6.818552     -5.959281      6.104941
  H      -7.209608     -3.569308      5.598249
  H      -8.852060     -3.895313      5.079201
  H      -8.656329     -6.220166      3.291893
  H      -9.325570     -4.652663      2.925567
  H      -8.992441     -5.663471      0.803483
  H      -7.382937     -6.251421      1.182869
  H      -7.795665     -3.959908     -0.280171
  H      -6.360465     -4.193313      0.718641
  H      -8.915357     -2.814365      1.693163
  H      -7.451447     -1.977975      1.186817
  H      -6.141100     -2.828360      2.958552
  H      -7.643567     -2.328944      3.715782
  H      -3.942984     -0.992559      9.410860
  H      -3.591183      0.342093      8.288568
  H      -2.292577     -0.327750      9.322291
  H      -2.275920     -1.120936      6.986010
  H      -2.891494     -3.163911      8.981703
  H      -1.286787     -2.525390      8.628504
  H      -2.016410     -3.260755      6.109284
  H      -1.061276     -4.273418      7.176571
  H      -1.576691     -6.408937      7.540245
  H      -3.216708     -7.068332      7.450032
  H      -2.488287     -6.882105      9.766855
  H      -2.037775     -5.199230      9.577440
  H      -4.613438     -6.214729     10.417911
  H      -4.178464     -4.532194     10.151117
  H      -6.108805     -5.051134      8.739508
  H      -5.318617     -6.471082      8.068571
  H      -4.557592     -3.527388      7.661831
  H      -5.206285     -4.639016      6.478240
  N      -4.666283     -2.881143      4.906672
  N      -5.127062     -1.942573      5.538623
  H      -4.375476     -1.380114      6.014674
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922305401246
  N      -3.340296     -3.794722      2.385504
  C      -3.377240     -4.777811      1.293159
  C      -2.879782     -6.112468      1.810278
  N      -3.691113     -6.464200      2.997895
  C      -4.967053     -7.121998      2.628095
  C      -6.024214     -6.662444      3.610366
  N      -6.021537     -5.188462      3.621673
  Mo     -4.222580     -4.441459      4.042555
  N      -3.146864     -5.350238      5.439086
  C      -2.163888     -6.296186      4.894253
  C      -2.915833     -7.257546      3.986317
  H      -1.661313     -6.867481      5.683797
  H      -1.371358     -5.771335      4.329424
  H      -3.627426     -7.830565      4.596020
  H      -2.243913     -7.964513      3.471550
  H      -7.006391     -7.060427      3.334442
  H      -5.803929     -7.070439      4.613233
  H      -5.244104     -6.797008      1.616763
  H      -4.848387     -8.217986      2.619202
  H      -2.757176     -4.474949      0.445770
  H      -4.408050     -4.881211      0.911107
  H      -1.831273     -6.009298      2.123065
  H      -2.939328     -6.910728      1.050697
  C       1.487670     -1.839011      2.208987
  N       0.358562     -0.968432      2.523867
  C      -0.475268     -1.463898      3.618752
  C      -1.341872     -2.683177      3.274111
  C      -2.479156     -2.554501      2.225429
  C      -1.856682     -2.422226      0.815551
  C      -2.823563     -2.065437     -0.321369
  C      -3.683510     -0.847996      0.022988
  C      -4.363952     -1.049050      1.375894
  C      -3.319239     -1.285440      2.464954
  C     -10.141113     -6.348495      5.834263
  N      -8.722353     -6.653354      5.657172
  C      -7.837265     -5.554616      6.047137
  C      -7.846176     -4.337723      5.120644
  C      -7.355630     -4.498902      3.655937
  C      -8.416982     -5.255401      2.824806
  C      -8.074633     -5.399661      1.337154
  C      -7.467623     -4.106103      0.754264
  C      -7.825720     -2.911447      1.634692
  C      -7.213253     -3.072346      3.030886
  C      -3.126114     -0.563368      8.673025
  N      -2.874126     -1.553450      7.621742
  C      -2.239786     -2.774498      8.146693
  C      -2.038033     -3.829945      7.050783
  C      -3.089665     -4.982372      6.894147
  C      -2.637441     -6.191413      7.745461
  C      -2.767505     -5.951081      9.255249
  C      -4.189259     -5.507031      9.674300
  C      -5.119198     -5.439054      8.464615
  C      -4.528181     -4.573448      7.349345
  H       2.082092     -2.129727      3.100617
  H       2.152451     -1.331715      1.497634
  H       1.133451     -2.762775      1.727875
  H       0.709335     -0.039847      2.760398
  H       0.142063     -1.760159      4.498107
  H      -1.117209     -0.635610      3.953851
  H      -0.696305     -3.524037      2.967989
  H      -1.811027     -3.001877      4.219576
  H      -1.259268     -3.315361      0.571404
  H      -1.121776     -1.607607      0.924478
  H      -2.238402     -1.877299     -1.235015
  H      -3.497442     -2.905323     -0.556573
  H      -4.427818     -0.673418     -0.768870
  H      -3.049039      0.054113      0.070120
  H      -4.981431     -0.175786      1.636646
  H      -5.045369     -1.914621      1.324802
  H      -3.781410     -1.316240      3.457687
  H      -2.627185     -0.428298      2.468538
  H     -10.380150     -5.927331      6.832985
  H     -10.471079     -5.621353      5.078328
  H     -10.731604     -7.263340      5.692098
  H      -8.488249     -7.463992      6.232665
  H      -8.077489     -5.179747      7.067281
  H      -6.816754     -5.960378      6.103081
  H      -7.216292     -3.571576      5.596512
  H      -8.858259     -3.903012      5.079302
  H      -8.664114     -6.219684      3.286084
  H      -9.331992     -4.650846      2.923551
  H      -8.999558     -5.658705      0.799225
  H      -7.389801     -6.246529      1.177385
  H      -7.805557     -3.950997     -0.280614
  H      -6.368451     -4.187154      0.714931
  H      -8.921770     -2.811177      1.697987
  H      -7.458739     -1.973427      1.191044
  H      -6.144378     -2.831479      2.956283
  H      -7.643626     -2.330103      3.719003
  H      -3.882579     -0.951275      9.370355
  H      -3.516815      0.360302      8.225688
  H      -2.222495     -0.313570      9.262392
  H      -2.231528     -1.143761      6.938219
  H      -2.872020     -3.150860      8.963856
  H      -1.259453     -2.534812      8.606126
  H      -1.989005     -3.289139      6.095336
  H      -1.051382     -4.301660      7.176675
  H      -1.585217     -6.430273      7.534880
  H      -3.232216     -7.073238      7.456817
  H      -2.486908     -6.881453      9.769649
  H      -2.022501     -5.203635      9.567106
  H      -4.601727     -6.190368     10.430524
  H      -4.153211     -4.513634     10.150252
  H      -6.097540     -5.026144      8.752653
  H      -5.320107     -6.455307      8.085517
  H      -4.540552     -3.519661      7.658583
  H      -5.203067     -4.633726      6.484804
  N      -4.669843     -2.887841      4.906345
  N      -5.124557     -1.948024      5.540792
  H      -4.367852     -1.382027      6.003105
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922330479067
  N      -3.348784     -3.796847      2.386088
  C      -3.381949     -4.778843      1.292902
  C      -2.884663     -6.113778      1.809878
  N      -3.697722     -6.467370      2.995692
  C      -4.973727     -7.123381      2.623300
  C      -6.031059     -6.666087      3.606212
  N      -6.027367     -5.192383      3.621591
  Mo     -4.228218     -4.447103      4.043919
  N      -3.154580     -5.358556      5.440715
  C      -2.172676     -6.305398      4.895050
  C      -2.924584     -7.263503      3.983709
  H      -1.672729     -6.879348      5.684393
  H      -1.377765     -5.781154      4.332910
  H      -3.637798     -7.837098      4.590964
  H      -2.252693     -7.970142      3.468485
  H      -7.013306     -7.062552      3.328379
  H      -5.811799     -7.076951      4.608107
  H      -5.249980     -6.795656      1.612667
  H      -4.855611     -8.219421      2.611685
  H      -2.760079     -4.474480      0.447412
  H      -4.411799     -4.882595      0.908238
  H      -1.836817     -6.010170      2.124805
  H      -2.942319     -6.911463      1.049526
  C       1.473238     -1.813299      2.237918
  N       0.336646     -0.955028      2.559402
  C      -0.495640     -1.469429      3.646243
  C      -1.353476     -2.689867      3.286049
  C      -2.485033     -2.557912      2.231693
  C      -1.853865     -2.424645      0.825770
  C      -2.813140     -2.064216     -0.316547
  C      -3.672440     -0.845488      0.024467
  C      -4.362196     -1.048073      1.372373
  C      -3.324929     -1.288021      2.467876
  C     -10.142599     -6.362834      5.826589
  N      -8.722745     -6.663584      5.651185
  C      -7.841319     -5.563196      6.044884
  C      -7.853296     -4.344848      5.120545
  C      -7.360776     -4.501910      3.656160
  C      -8.421094     -5.255209      2.820838
  C      -8.075398     -5.396158      1.333697
  C      -7.465367     -4.101782      0.755794
  C      -7.825101     -2.909063      1.638283
  C      -7.215233     -3.073949      3.035094
  C      -3.077258     -0.537599      8.623865
  N      -2.846208     -1.548201      7.587173
  C      -2.227315     -2.770365      8.128533
  C      -2.032997     -3.838711      7.044055
  C      -3.090882     -4.986995      6.894694
  C      -2.639653     -6.194969      7.747784
  C      -2.763615     -5.948529      9.257105
  C      -4.183230     -5.500999      9.679650
  C      -5.116402     -5.434783      8.472396
  C      -4.526528     -4.572541      7.354082
  H       2.069106     -2.107274      3.127465
  H       2.134510     -1.294271      1.531795
  H       1.126801     -2.735499      1.748212
  H       0.679330     -0.026897      2.809056
  H       0.121924     -1.771814      4.523459
  H      -1.144114     -0.649552      3.989596
  H      -0.702746     -3.526031      2.978078
  H      -1.826974     -3.016097      4.226538
  H      -1.256548     -3.318512      0.583951
  H      -1.118710     -1.611034      0.940451
  H      -2.222366     -1.876486     -1.226641
  H      -3.487605     -2.902178     -0.556490
  H      -4.410932     -0.667297     -0.771997
  H      -3.036030      0.054860      0.078042
  H      -4.979906     -0.174270      1.630649
  H      -5.044552     -1.912521      1.315504
  H      -3.794327     -1.320532      3.457036
  H      -2.631799     -0.431734      2.478283
  H     -10.384450     -5.945203      6.826097
  H     -10.473050     -5.634295      5.072247
  H     -10.730517     -7.278727      5.680656
  H      -8.487555     -7.474941      6.225179
  H      -8.084001     -5.190980      7.065445
  H      -6.819473     -5.965717      6.101303
  H      -7.226617     -3.577360      5.598204
  H      -8.866830     -3.913582      5.078758
  H      -8.670357     -6.220421      3.279108
  H      -9.335621     -4.649869      2.918949
  H      -8.999357     -5.652688      0.792937
  H      -7.391216     -6.243442      1.173429
  H      -7.799898     -3.943765     -0.279729
  H      -6.366128     -4.183644      0.719769
  H      -8.921261     -2.808862      1.699659
  H      -7.456986     -1.969994      1.197823
  H      -6.145761     -2.835082      2.962238
  H      -7.645041     -2.332531      3.724404
  H      -3.834869     -0.902276      9.332293
  H      -3.456639      0.384546      8.163844
  H      -2.166232     -0.292195      9.203512
  H      -2.200951     -1.159042      6.893855
  H      -2.865391     -3.131079      8.948266
  H      -1.245564     -2.535838      8.587504
  H      -1.979651     -3.307211      6.083978
  H      -1.049230     -4.315066      7.174853
  H      -1.588910     -6.437737      7.534290
  H      -3.238082     -7.075947      7.464212
  H      -2.482173     -6.877145      9.774191
  H      -2.016552     -5.200599      9.562952
  H      -4.594457     -6.181529     10.439063
  H      -4.143951     -4.506300     10.152595
  H      -6.093642     -5.020161      8.761744
  H      -5.318931     -6.451594      8.095782
  H      -4.534626     -3.518525      7.662501
  H      -5.204313     -4.631711      6.491837
  N      -4.674065     -2.893562      4.909393
  N      -5.125284     -1.952993      5.545152
  H      -4.364396     -1.382180      5.996245
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922411587067
  N      -3.338674     -3.793140      2.385208
  C      -3.376577     -4.777115      1.293670
  C      -2.879368     -6.111494      1.811644
  N      -3.690222     -6.462273      2.999728
  C      -4.966355     -7.119967      2.630616
  C      -6.022820     -6.660403      3.613366
  N      -6.020434     -5.186543      3.624842
  Mo     -4.221164     -4.438971      4.042909
  N      -3.146651     -5.347523      5.440395
  C      -2.163280     -6.293443      4.896467
  C      -2.914863     -7.255196      3.988468
  H      -1.660956     -6.864252      5.686533
  H      -1.370524     -5.768780      4.331757
  H      -3.626457     -7.828242      4.598137
  H      -2.242717     -7.962163      3.474019
  H      -7.005150     -7.058425      3.338004
  H      -5.801856     -7.068383      4.616075
  H      -5.244007     -6.794966      1.619467
  H      -4.847607     -8.215950      2.621695
  H      -2.756778     -4.475577      0.445674
  H      -4.407654     -4.880278      0.912265
  H      -1.830672     -6.008399      2.123864
  H      -2.939519     -6.910180      1.052562
  C       1.494321     -1.856798      2.187136
  N       0.370385     -0.980711      2.504994
  C      -0.460895     -1.469244      3.604828
  C      -1.334232     -2.685886      3.267442
  C      -2.475530     -2.554055      2.223537
  C      -1.858852     -2.421139      0.811237
  C      -2.830936     -2.062278     -0.320527
  C      -3.686265     -0.842875      0.028379
  C      -4.360833     -1.042772      1.384317
  C      -3.311814     -1.283459      2.468214
  C     -10.139528     -6.358525      5.830779
  N      -8.719658     -6.659141      5.655350
  C      -7.838230     -5.558529      6.048109
  C      -7.848342     -4.340298      5.123508
  C      -7.355145     -4.498052      3.659419
  C      -8.414349     -5.253971      2.824936
  C      -8.068884     -5.395618      1.337773
  C      -7.460709     -4.101032      0.758492
  C      -7.821933     -2.907891      1.639743
  C      -7.212973     -3.070431      3.037287
  C      -3.146172     -0.562994      8.679516
  N      -2.886552     -1.548964      7.626008
  C      -2.249295     -2.769411      8.149575
  C      -2.045059     -3.822729      7.051940
  C      -3.091950     -4.979228      6.895395
  C      -2.636143     -6.186681      7.746815
  C      -2.769350     -5.948328      9.256585
  C      -4.193372     -5.509960      9.673796
  C      -5.121877     -5.443829      8.462851
  C      -4.532207     -4.575199      7.349248
  H       2.091927     -2.147595      3.076570
  H       2.157641     -1.354089      1.471196
  H       1.134126     -2.780344      1.710039
  H       0.726246     -0.052974      2.737181
  H       0.158559     -1.765639      4.482587
  H      -1.097747     -0.637050      3.939982
  H      -0.693077     -3.529682      2.960078
  H      -1.799286     -3.000445      4.216440
  H      -1.263424     -3.314617      0.563576
  H      -1.122022     -1.607964      0.917391
  H      -2.250414     -1.875401     -1.237375
  H      -3.507768     -2.900787     -0.551907
  H      -4.434134     -0.666301     -0.759663
  H      -3.049299      0.057603      0.072440
  H      -4.974384     -0.167841      1.648647
  H      -5.045120     -1.906017      1.335390
  H      -3.769321     -1.314287      3.463038
  H      -2.617564     -0.428109      2.469678
  H     -10.381136     -5.939341      6.829699
  H     -10.470414     -5.631306      5.075346
  H     -10.727246     -7.274823      5.686594
  H      -8.483831     -7.469571      6.230475
  H      -8.081050     -5.185760      7.068408
  H      -6.816857     -5.961822      6.105055
  H      -7.220743     -3.573666      5.601625
  H      -8.861196     -3.907494      5.081252
  H      -8.661941     -6.219192      3.283999
  H      -9.329824     -4.649997      2.922787
  H      -8.992715     -5.653690      0.797519
  H      -7.383648     -6.242131      1.177874
  H      -7.795698     -3.944597     -0.277126
  H      -6.361406     -4.181622      0.722224
  H      -8.918229     -2.808562      1.700284
  H      -7.454431     -1.968910      1.198541
  H      -6.144161     -2.828530      2.966052
  H      -7.645830     -2.329747      3.725466
  H      -3.903808     -0.955378      9.372994
  H      -3.538097      0.360747      8.233479
  H      -2.245550     -0.312152      9.272899
  H      -2.242680     -1.134075      6.946915
  H      -2.880766     -3.148208      8.966132
  H      -1.269708     -2.527861      8.609351
  H      -2.000426     -3.280360      6.097156
  H      -1.056244     -4.290523      7.175460
  H      -1.582730     -6.421255      7.537319
  H      -3.227178     -7.070547      7.456782
  H      -2.486226     -6.878285      9.770343
  H      -2.027522     -5.198665      9.570573
  H      -4.604567     -6.195742     10.428478
  H      -4.161667     -4.517023     10.150981
  H      -6.101782     -5.034164      8.750172
  H      -5.319536     -6.460253      8.082433
  H      -4.548092     -3.521833      7.659748
  H      -5.205777     -4.636416      6.483731
  N      -4.669197     -2.885600      4.907543
  N      -5.125513     -1.946079      5.541154
  H      -4.369675     -1.385205      6.012752
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922421609461
  N      -3.334389     -3.790688      2.384183
  C      -3.374519     -4.774608      1.292463
  C      -2.876994     -6.109030      1.809926
  N      -3.686199     -6.459150      2.999250
  C      -4.962478     -7.117746      2.632379
  C      -6.018255     -6.657606      3.615464
  N      -6.017008     -5.183611      3.625328
  Mo     -4.217732     -4.435265      4.041562
  N      -3.142444     -5.342742      5.439016
  C      -2.157856     -6.287104      4.894588
  C      -2.909005     -7.250578      3.987851
  H      -1.653369     -6.856564      5.684213
  H      -1.366985     -5.761211      4.328449
  H      -3.619226     -7.824007      4.598765
  H      -2.236479     -7.957096      3.473283
  H      -7.000466     -7.056813      3.341330
  H      -5.796110     -7.064293      4.618458
  H      -5.241025     -6.793957      1.621055
  H      -4.843548     -8.213768      2.624596
  H      -2.755937     -4.473593      0.443385
  H      -4.406300     -4.877484      0.912751
  H      -1.827785     -6.006240      2.120582
  H      -2.938520     -6.907783      1.050975
  C       1.506267     -1.877123      2.175226
  N       0.387458     -0.992214      2.486621
  C      -0.447528     -1.467785      3.589527
  C      -1.327301     -2.682783      3.260951
  C      -2.472060     -2.551451      2.220402
  C      -1.860757     -2.418225      0.805857
  C      -2.837609     -2.060516     -0.322211
  C      -3.693763     -0.842543      0.029687
  C      -4.362609     -1.042842      1.388464
  C      -3.308708     -1.281719      2.468070
  C     -10.138088     -6.351013      5.836574
  N      -8.718844     -6.653609      5.659492
  C      -7.835321     -5.553827      6.049857
  C      -7.844342     -4.336374      5.124361
  C      -7.352488     -4.496395      3.660130
  C      -8.411963     -5.255133      2.828490
  C      -8.068481     -5.399185      1.341158
  C      -7.462383     -4.105051      0.758562
  C      -7.823445     -2.910445      1.637898
  C      -7.213099     -3.069704      3.035125
  C      -3.175294     -0.574860      8.700626
  N      -2.902778     -1.550782      7.641015
  C      -2.257811     -2.770125      8.158005
  C      -2.048924     -3.817571      7.055480
  C      -3.091965     -4.976740      6.894593
  C      -2.635330     -6.184579      7.745028
  C      -2.771582     -5.949282      9.255003
  C      -4.196955     -5.513714      9.670447
  C      -5.123892     -5.447304      8.458341
  C      -4.534096     -4.576683      7.346228
  H       2.100684     -2.166940      3.067134
  H       2.173867     -1.382189      1.457816
  H       1.141306     -2.800955      1.702234
  H       0.748909     -0.064765      2.711310
  H       0.169871     -1.760866      4.469839
  H      -1.079817     -0.629511      3.918109
  H      -0.689838     -3.529678      2.954304
  H      -1.789110     -2.992338      4.213369
  H      -1.265618     -3.311319      0.556000
  H      -1.123863     -1.604789      0.908961
  H      -2.260578     -1.872322     -1.241021
  H      -3.513856     -2.900137     -0.551564
  H      -4.445197     -0.667840     -0.755412
  H      -3.058264      0.059151      0.070487
  H      -4.976241     -0.168612      1.654957
  H      -5.046075     -1.907098      1.342621
  H      -3.761885     -1.312487      3.465102
  H      -2.615429     -0.425545      2.466008
  H     -10.377639     -5.930016      6.835245
  H     -10.469132     -5.624482      5.080519
  H     -10.727152     -7.266818      5.694636
  H      -8.482829     -7.463458      6.235420
  H      -8.076163     -5.179782      7.070195
  H      -6.814634     -5.958970      6.105593
  H      -7.215255     -3.570281      5.601543
  H      -8.856664     -3.902200      5.082409
  H      -8.657724     -6.219863      3.289643
  H      -9.328090     -4.652121      2.926407
  H      -8.992880     -5.658991      0.802691
  H      -7.382747     -6.245449      1.181878
  H      -7.799211     -3.950956     -0.276836
  H      -6.363010     -4.184535      0.720649
  H      -8.919758     -2.811649      1.699414
  H      -7.456994     -1.972111      1.194394
  H      -6.144792     -2.825812      2.962946
  H      -7.647138     -2.328649      3.722206
  H      -3.933298     -0.978629      9.387161
  H      -3.572349      0.349019      8.259436
  H      -2.279585     -0.321488      9.300308
  H      -2.259368     -1.125502      6.968146
  H      -2.886527     -3.156134      8.973289
  H      -1.279406     -2.524841      8.618190
  H      -2.005844     -3.271023      6.102790
  H      -1.058684     -4.282756      7.177711
  H      -1.581145     -6.416862      7.536884
  H      -3.224277     -7.068993      7.452363
  H      -2.488123     -6.879823      9.767549
  H      -2.031407     -5.199157      9.571821
  H      -4.608305     -6.201188     10.423527
  H      -4.167588     -4.521391     10.149094
  H      -6.104531     -5.038960      8.745087
  H      -5.320487     -6.463512      8.076580
  H      -4.553330     -3.523459      7.656992
  H      -5.205889     -4.639242      6.479361
  N      -4.666942     -2.882473      4.906783
  N      -5.125423     -1.944078      5.540170
  H      -4.371065     -1.387478      6.020495
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922464403711
  N      -3.342809     -3.795562      2.386454
  C      -3.377747     -4.777616      1.293248
  C      -2.881728     -6.112895      1.810295
  N      -3.694868     -6.465376      2.996304
  C      -4.970844     -7.121445      2.624038
  C      -6.027998     -6.663634      3.606741
  N      -6.024369     -5.189896      3.621457
  Mo     -4.225066     -4.444513      4.043221
  N      -3.152218     -5.355560      5.440577
  C      -2.170160     -6.302665      4.895854
  C      -2.921957     -7.261191      3.984776
  H      -1.670429     -6.876198      5.685568
  H      -1.375209     -5.778718      4.333542
  H      -3.635277     -7.834392      4.592278
  H      -2.250134     -7.968186      3.469948
  H      -7.010291     -7.060335      3.329401
  H      -5.808466     -7.073995      4.608791
  H      -5.247039     -6.793883      1.613336
  H      -4.852722     -8.217504      2.612684
  H      -2.755786     -4.474441      0.447396
  H      -4.407852     -4.880212      0.908971
  H      -1.833646     -6.010358      2.124819
  H      -2.940464     -6.910533      1.049970
  C       1.485574     -1.832950      2.217174
  N       0.354615     -0.966879      2.537641
  C      -0.477558     -1.470766      3.629770
  C      -1.342823     -2.689203      3.278836
  C      -2.479458     -2.556568      2.229647
  C      -1.856146     -2.422082      0.820416
  C      -2.822947     -2.063188     -0.315928
  C      -3.681479     -0.845268      0.029959
  C      -4.362665     -1.047823      1.382253
  C      -3.318565     -1.287318      2.471270
  C     -10.140826     -6.361103      5.827562
  N      -8.721085     -6.661774      5.650988
  C      -7.839325     -5.561671      6.044574
  C      -7.850597     -4.342991      5.120774
  C      -7.358295     -4.500090      3.656393
  C      -8.418616     -5.254706      2.822132
  C      -8.074463     -5.395393      1.334581
  C      -7.466032     -4.100593      0.755880
  C      -7.825964     -2.908032      1.638387
  C      -7.215164     -3.072091      3.034875
  C      -3.106189     -0.545206      8.644416
  N      -2.866191     -1.547057      7.601148
  C      -2.238943     -2.768275      8.135345
  C      -2.039997     -3.830786      7.045701
  C      -3.091907     -4.984036      6.894739
  C      -2.636842     -6.190060      7.748484
  C      -2.764210     -5.944728      9.257679
  C      -4.186233     -5.502888      9.678024
  C      -5.117991     -5.439698      8.469494
  C      -4.529734     -4.575111      7.352119
  H       2.082438     -2.125792      3.106403
  H       2.147572     -1.320869      1.506671
  H       1.132931     -2.755629      1.732824
  H       0.703391     -0.039157      2.780452
  H       0.140882     -1.771540      4.506850
  H      -1.120576     -0.645553      3.970511
  H      -0.696535     -3.528629      2.970321
  H      -1.812211     -3.010856      4.223227
  H      -1.258724     -3.314867      0.574912
  H      -1.121263     -1.607735      0.930987
  H      -2.238112     -1.874953     -1.229755
  H      -3.497813     -2.902177     -0.551316
  H      -4.425346     -0.668435     -0.761802
  H      -3.045725      0.055819      0.078727
  H      -4.979200     -0.174300      1.644253
  H      -5.045052     -1.912664      1.329553
  H      -3.781629     -1.319996      3.463565
  H      -2.625673     -0.430839      2.477284
  H     -10.381820     -5.943450      6.827266
  H     -10.471916     -5.632583      5.073476
  H     -10.728824     -7.277034      5.682175
  H      -8.485225     -7.473101      6.224814
  H      -8.081618     -5.189712      7.065327
  H      -6.817716     -5.964745      6.100501
  H      -7.223255     -3.576135      5.598722
  H      -8.863811     -3.910931      5.079209
  H      -8.666294     -6.220185      3.280704
  H      -9.333702     -4.650335      2.921121
  H      -8.998916     -5.652445      0.794909
  H      -7.389907     -6.242213      1.173451
  H      -7.801653     -3.943137     -0.279380
  H      -6.366741     -4.181523      0.718857
  H      -8.922165     -2.808602      1.700481
  H      -7.458890     -1.968768      1.197447
  H      -6.146161     -2.831435      2.961864
  H      -7.646135     -2.331310      3.724146
  H      -3.862309     -0.920095      9.349102
  H      -3.491294      0.377361      8.190057
  H      -2.197831     -0.297443      9.227196
  H      -2.222278     -1.148173      6.912382
  H      -2.873947     -3.136632      8.954055
  H      -1.258201     -2.529989      8.594407
  H      -1.991694     -3.295301      6.087394
  H      -1.053439     -4.302268      7.173063
  H      -1.584738     -6.428168      7.536503
  H      -3.231110     -7.073504      7.463830
  H      -2.480091     -6.872526      9.774781
  H      -2.020521     -5.194150      9.565226
  H      -4.596047     -6.185428     10.436393
  H      -4.151571     -4.508271     10.151485
  H      -6.096851     -5.028243      8.757865
  H      -5.317166     -6.457067      8.092482
  H      -4.542056     -3.521206      7.660852
  H      -5.206149     -4.636339      6.488881
  N      -4.671867     -2.891580      4.909487
  N      -5.125144     -1.951527      5.544152
  H      -4.366011     -1.389066      6.009456
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922474484248
  N      -3.338333     -3.792921      2.386265
  C      -3.375209     -4.775803      1.293637
  C      -2.879127     -6.110858      1.811069
  N      -3.691144     -6.462202      2.998075
  C      -4.967171     -7.119116      2.627538
  C      -6.023616     -6.661136      3.610817
  N      -6.021079     -5.187322      3.624644
  Mo     -4.221650     -4.440467      4.043097
  N      -3.148783     -5.350075      5.441021
  C      -2.165798     -6.296551      4.897107
  C      -2.917039     -7.256567      3.986912
  H      -1.665351     -6.868915      5.687239
  H      -1.371548     -5.772319      4.334076
  H      -3.629456     -7.830093      4.595176
  H      -2.244727     -7.963207      3.472257
  H      -7.005852     -7.058864      3.334725
  H      -5.802850     -7.070627      4.612982
  H      -5.244326     -6.792229      1.616842
  H      -4.848650     -8.215150      2.616696
  H      -2.753920     -4.474026      0.446774
  H      -4.405768     -4.878026      0.910452
  H      -1.830657     -6.008456      2.124378
  H      -2.938918     -6.908900      1.051223
  C       1.497291     -1.862286      2.185761
  N       0.375063     -0.984827      2.505839
  C      -0.455848     -1.473680      3.605872
  C      -1.331402     -2.689038      3.268378
  C      -2.474087     -2.554474      2.226341
  C      -1.859199     -2.419092      0.813562
  C      -2.833331     -2.058837     -0.315953
  C      -3.687394     -0.839422      0.035801
  C      -4.360039     -1.040803      1.392534
  C      -3.309500     -1.283959      2.474513
  C     -10.140497     -6.362338      5.829471
  N      -8.720670     -6.662713      5.653152
  C      -7.839091     -5.562501      6.046994
  C      -7.849681     -4.343226      5.123881
  C      -7.356004     -4.499068      3.659803
  C      -8.414959     -5.254066      2.824089
  C      -8.069238     -5.393973      1.336828
  C      -7.459933     -4.098988      0.759595
  C      -7.822094     -2.906668      1.641628
  C      -7.214002     -3.070615      3.039348
  C      -3.147008     -0.553320      8.665348
  N      -2.888387     -1.543586      7.615467
  C      -2.254226     -2.763853      8.143914
  C      -2.048511     -3.820382      7.049491
  C      -3.093157     -4.979442      6.895587
  C      -2.633562     -6.184381      7.748490
  C      -2.766278     -5.943692      9.257924
  C      -4.191639     -5.509954      9.675457
  C      -5.120809     -5.447578      8.464831
  C      -4.533714     -4.577900      7.350784
  H       2.096227     -2.154000      3.074019
  H       2.159881     -1.360293      1.468609
  H       1.135006     -2.785332      1.709244
  H       0.732660     -0.057970      2.738962
  H       0.164286     -1.772090      4.482545
  H      -1.091199     -0.641085      3.942990
  H      -0.691563     -3.533140      2.959072
  H      -1.794546     -3.003718      4.218263
  H      -1.263695     -3.311843      0.563434
  H      -1.122631     -1.605740      0.920024
  H      -2.254702     -1.871467     -1.233914
  H      -3.511051     -2.896953     -0.546430
  H      -4.436368     -0.661377     -0.750885
  H      -3.049755      0.060592      0.080052
  H      -4.972389     -0.165689      1.659095
  H      -5.045262     -1.903417      1.343436
  H      -3.765833     -1.316580      3.469942
  H      -2.614868     -0.428867      2.476823
  H     -10.381668     -5.944410      6.829033
  H     -10.471579     -5.634078      5.075107
  H     -10.728288     -7.278442      5.684269
  H      -8.484418     -7.473719      6.227317
  H      -8.081549     -5.191026      7.067885
  H      -6.817644     -5.965866      6.102928
  H      -7.222839     -3.576636      5.603004
  H      -8.862885     -3.911165      5.081795
  H      -8.662608     -6.219879      3.281954
  H      -9.330486     -4.650219      2.922336
  H      -8.993241     -5.650336      0.796024
  H      -7.384741     -6.240887      1.175806
  H      -7.793394     -3.941562     -0.276385
  H      -6.360561     -4.179673      0.724910
  H      -8.918470     -2.807709      1.701555
  H      -7.454511     -1.967145      1.201607
  H      -6.145233     -2.828164      2.968995
  H      -7.647626     -2.330856      3.728085
  H      -3.906185     -0.941438      9.359513
  H      -3.536225      0.369740      8.215537
  H      -2.246309     -0.302706      9.258668
  H      -2.242712     -1.132314      6.935862
  H      -2.887966     -3.139558      8.960186
  H      -1.275467     -2.521870      8.605144
  H      -2.004712     -3.280711      6.093189
  H      -1.058970     -4.286280      7.174473
  H      -1.579644     -6.416314      7.538473
  H      -3.222322     -7.070421      7.460427
  H      -2.479143     -6.871517      9.773328
  H      -2.027035     -5.190512      9.569735
  H      -4.600244     -6.196702     10.430690
  H      -4.163080     -4.516581     10.151975
  H      -6.101802     -5.040527      8.752245
  H      -5.315806     -6.464747      8.084970
  H      -4.551181     -3.524796      7.662044
  H      -5.207805     -4.639738      6.485784
  N      -4.670024     -2.888376      4.910185
  N      -5.126453     -1.949449      5.544025
  H      -4.369333     -1.388824      6.016110
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922534169741
  N      -3.347262     -3.797181      2.387239
  C      -3.381630     -4.777664      1.292675
  C      -2.885620     -6.113506      1.808551
  N      -3.698715     -6.467206      2.994208
  C      -4.974862     -7.122688      2.621481
  C      -6.031815     -6.665730      3.604744
  N      -6.027761     -5.191977      3.620919
  Mo     -4.228165     -4.447809      4.044170
  N      -3.154567     -5.360363      5.440425
  C      -2.173298     -6.307476      4.893939
  C      -2.925893     -7.264368      3.981835
  H      -1.673846     -6.882533      5.682791
  H      -1.378025     -5.783338      4.332241
  H      -3.639460     -7.837688      4.588950
  H      -2.254621     -7.971336      3.466256
  H      -7.014180     -7.061961      3.326979
  H      -5.812421     -7.077184      4.606379
  H      -5.250997     -6.794260      1.611023
  H      -4.857032     -8.218792      2.609276
  H      -2.759135     -4.473267      0.447704
  H      -4.411570     -4.879881      0.907702
  H      -1.837564     -6.011234      2.123294
  H      -2.944295     -6.910454      1.047490
  C       1.473276     -1.811800      2.243896
  N       0.335658     -0.953310      2.561310
  C      -0.498071     -1.465683      3.648195
  C      -1.354214     -2.687609      3.288729
  C      -2.484753     -2.557390      2.232856
  C      -1.851316     -2.424145      0.827913
  C      -2.808132     -2.063675     -0.316588
  C      -3.670192     -0.846490      0.023043
  C      -4.362310     -1.050549      1.369540
  C      -3.326643     -1.288432      2.467018
  C     -10.142178     -6.365002      5.829456
  N      -8.722263     -6.664533      5.652143
  C      -7.841156     -5.563605      6.045080
  C      -7.853717     -4.345099      5.120978
  C      -7.361288     -4.501718      3.656436
  C      -8.421799     -5.255038      2.821238
  C      -8.077154     -5.395141      1.333778
  C      -7.467632     -4.100473      0.756039
  C      -7.826673     -2.908081      1.639270
  C      -7.216467     -3.073471      3.035851
  C      -3.072473     -0.533331      8.614786
  N      -2.848260     -1.549293      7.581535
  C      -2.229989     -2.770447      8.126680
  C      -2.032760     -3.841051      7.044938
  C      -3.090822     -4.989211      6.894495
  C      -2.640489     -6.197290      7.747880
  C      -2.763202     -5.949089      9.257018
  C      -4.182366     -5.500484      9.679969
  C      -5.116200     -5.434870      8.473204
  C      -4.526211     -4.574011      7.353847
  H       2.067932     -2.103000      3.135159
  H       2.135322     -1.294224      1.537411
  H       1.128161     -2.735576      1.756161
  H       0.677524     -0.024232      2.808705
  H       0.118467     -1.765895      4.526914
  H      -1.147718     -0.645569      3.988875
  H      -0.701995     -3.522869      2.981497
  H      -1.828006     -3.014759      4.228967
  H      -1.253291     -3.317888      0.587286
  H      -1.116717     -1.610233      0.944025
  H      -2.214967     -1.874051     -1.224751
  H      -3.480692     -2.902309     -0.559519
  H      -4.407378     -0.669329     -0.774876
  H      -3.035355      0.054894      0.078095
  H      -4.982367     -0.178073      1.626648
  H      -5.042783     -1.916465      1.311435
  H      -3.797934     -1.320826      3.455397
  H      -2.634484     -0.431303      2.478096
  H     -10.382926     -5.947353      6.829224
  H     -10.474336     -5.636907      5.075418
  H     -10.729482     -7.281475      5.684584
  H      -8.485480     -7.475624      6.225933
  H      -8.083351     -5.191608      7.065865
  H      -6.819143     -5.965825      6.100750
  H      -7.227230     -3.577573      5.598730
  H      -8.867354     -3.913983      5.079440
  H      -8.670120     -6.220679      3.279112
  H      -9.336531     -4.650141      2.920250
  H      -9.001481     -5.651456      0.793529
  H      -7.392965     -6.242282      1.172589
  H      -7.803087     -3.941989     -0.279136
  H      -6.368400     -4.182377      0.718963
  H      -8.922822     -2.807764      1.701170
  H      -7.458632     -1.968880      1.199003
  H      -6.147125     -2.833896      2.963381
  H      -7.647032     -2.332695      3.725409
  H      -3.827646     -0.892756      9.328486
  H      -3.451570      0.387666      8.152211
  H      -2.158105     -0.287872      9.189085
  H      -2.203468     -1.164843      6.885218
  H      -2.869493     -3.129955      8.945917
  H      -1.249395     -2.534057      8.587148
  H      -1.975753     -3.311573      6.083889
  H      -1.049718     -4.317687      7.180039
  H      -1.590116     -6.441278      7.533982
  H      -3.240003     -7.077865      7.465326
  H      -2.481616     -6.877105      9.775121
  H      -2.015738     -5.200871      9.561248
  H      -4.593530     -6.180138     10.440216
  H      -4.142301     -4.505339     10.151923
  H      -6.092949     -5.019172      8.762679
  H      -5.319940     -6.451817      8.097519
  H      -4.533960     -3.519719      7.661488
  H      -5.204295     -4.633639      6.491860
  N      -4.673134     -2.894592      4.910665
  N      -5.123026     -1.953759      5.546351
  H      -4.360773     -1.394071      6.010884
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922542778675
  N      -3.340834     -3.795272      2.389462
  C      -3.373725     -4.775922      1.294901
  C      -2.880155     -6.112301      1.811428
  N      -3.696156     -6.465606      2.995070
  C      -4.971575     -7.120560      2.619215
  C      -6.029457     -6.665227      3.602009
  N      -6.025512     -5.191634      3.620397
  Mo     -4.226342     -4.446932      4.043895
  N      -3.156739     -5.359257      5.442433
  C      -2.175320     -6.307818      4.899112
  C      -2.926240     -7.263640      3.984396
  H      -1.679564     -6.883686      5.689704
  H      -1.377216     -5.785153      4.339983
  H      -3.641594     -7.837192      4.589192
  H      -2.254005     -7.970494      3.469947
  H      -7.011508     -7.061363      3.323127
  H      -5.810751     -7.077980      4.603295
  H      -5.246394     -6.790030      1.609094
  H      -4.853499     -8.216588      2.604849
  H      -2.748754     -4.472707      0.451220
  H      -4.402688     -4.876812      0.907134
  H      -1.832644     -6.011045      2.128324
  H      -2.937901     -6.908862      1.049871
  C       1.491340     -1.844564      2.207797
  N       0.364174     -0.975359      2.533088
  C      -0.465746     -1.478053      3.627477
  C      -1.335732     -2.694008      3.278643
  C      -2.476102     -2.556686      2.234573
  C      -1.858033     -2.417544      0.823566
  C      -2.830436     -2.056863     -0.307243
  C      -3.685793     -0.838466      0.044816
  C      -4.360998     -1.042657      1.399886
  C      -3.312439     -1.287015      2.483599
  C     -10.142168     -6.369102      5.822631
  N      -8.722059     -6.668481      5.646631
  C      -7.841458     -5.568137      6.042405
  C      -7.853050     -4.348026      5.120455
  C      -7.359706     -4.502266      3.656184
  C      -8.419544     -5.255288      2.819778
  C      -8.074292     -5.393320      1.332140
  C      -7.463779     -4.098035      0.756733
  C      -7.825041     -2.906693      1.640413
  C      -7.216230     -3.073124      3.037522
  C      -3.106398     -0.530567      8.628181
  N      -2.871041     -1.537640      7.588587
  C      -2.246361     -2.758714      8.127147
  C      -2.047853     -3.824699      7.040616
  C      -3.095222     -4.983016      6.895616
  C      -2.632938     -6.184426      7.751880
  C      -2.760548     -5.936142      9.260506
  C      -4.185260     -5.502724      9.680772
  C      -5.117761     -5.445869      8.472389
  C      -4.533987     -4.579078      7.354556
  H       2.091688     -2.138531      3.094339
  H       2.151260     -1.334687      1.493754
  H       1.133888     -2.766570      1.725723
  H       0.716725     -0.049084      2.776020
  H       0.154730     -1.781540      4.502225
  H      -1.105345     -0.651478      3.971367
  H      -0.692585     -3.534553      2.966576
  H      -1.800835     -3.015104      4.225108
  H      -1.260224     -3.308615      0.572983
  H      -1.123687     -1.602597      0.933472
  H      -2.250589     -1.868238     -1.224169
  H      -3.507284     -2.895207     -0.539399
  H      -4.433198     -0.659226     -0.743074
  H      -3.048565      0.061669      0.092168
  H      -4.974405     -0.168387      1.666783
  H      -5.045527     -1.905761      1.348061
  H      -3.771016     -1.321928      3.477837
  H      -2.618273     -0.431562      2.489096
  H     -10.384062     -5.952806      6.822693
  H     -10.473232     -5.639851      5.069219
  H     -10.729397     -7.285281      5.675709
  H      -8.485792     -7.480171      6.219798
  H      -8.084717     -5.197983      7.063581
  H      -6.819515     -5.970472      6.098318
  H      -7.226545     -3.581529      5.599880
  H      -8.866489     -3.916507      5.078960
  H      -8.667767     -6.221538      3.276444
  H      -9.334521     -4.650819      2.919121
  H      -8.998692     -5.647909      0.791173
  H      -7.390673     -6.240627      1.169637
  H      -7.796740     -3.938972     -0.279147
  H      -6.364437     -4.179570      0.722403
  H      -8.921338     -2.807401      1.701036
  H      -7.457322     -1.966701      1.201524
  H      -6.147098     -2.832340      2.966443
  H      -7.648073     -2.333544      3.727566
  H      -3.861841     -0.900010      9.336370
  H      -3.489585      0.391164      8.170557
  H      -2.195943     -0.283248      9.207783
  H      -2.226597     -1.143163      6.897640
  H      -2.882226     -3.123489      8.946784
  H      -1.265588     -2.519891      8.585746
  H      -2.005331     -3.291977      6.080652
  H      -1.059016     -4.291987      7.165739
  H      -1.579690     -6.417189      7.539282
  H      -3.222592     -7.071877      7.470100
  H      -2.469843     -6.860682      9.779777
  H      -2.021536     -5.179896      9.565526
  H      -4.590794     -6.187231     10.439681
  H      -4.156488     -4.507521     10.153430
  H      -6.098662     -5.039217      8.760740
  H      -5.311980     -6.464482      8.096098
  H      -4.549595     -3.525594      7.664491
  H      -5.210956     -4.641793      6.492001
  N      -4.674420     -2.895867      4.913599
  N      -5.128724     -1.956473      5.547983
  H      -4.368752     -1.394385      6.015190
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922658280240
  N      -3.351103     -3.798428      2.385945
  C      -3.386692     -4.777141      1.290098
  C      -2.890029     -6.113553      1.804227
  N      -3.701212     -6.467910      2.991011
  C      -4.978211     -7.123026      2.620312
  C      -6.034058     -6.665283      3.604600
  N      -6.029351     -5.191383      3.620493
  Mo     -4.229121     -4.449253      4.043788
  N      -3.153904     -5.363277      5.438350
  C      -2.172994     -6.309161      4.888906
  C      -2.926782     -7.265561      3.977119
  H      -1.671376     -6.884689      5.676114
  H      -1.379320     -5.783761      4.326127
  H      -3.639457     -7.839073      4.585081
  H      -2.256267     -7.972344      3.460297
  H      -7.016822     -7.061153      3.327673
  H      -5.814041     -7.076732      4.606093
  H      -5.255343     -6.795183      1.609935
  H      -4.861043     -8.219208      2.608675
  H      -2.765128     -4.471332      0.444951
  H      -4.417120     -4.879139      0.906375
  H      -1.841483     -6.011651      2.117412
  H      -2.949963     -6.909952      1.042686
  C       1.464674     -1.789330      2.283482
  N       0.318569     -0.937946      2.589389
  C      -0.522399     -1.455999      3.667994
  C      -1.367764     -2.682425      3.298976
  C      -2.490707     -2.557659      2.233666
  C      -1.846023     -2.427646      0.833410
  C      -2.791729     -2.068872     -0.321102
  C      -3.661861     -0.854982      0.009575
  C      -4.365763     -1.060893      1.349673
  C      -3.338949     -1.291061      2.457089
  C     -10.138676     -6.361077      5.833523
  N      -8.718687     -6.659828      5.655604
  C      -7.838003     -5.558055      6.046980
  C      -7.852313     -4.340730      5.121588
  C      -7.362139     -4.499905      3.656715
  C      -8.424687     -5.254129      2.825053
  C      -8.083203     -5.396863      1.337142
  C      -7.475552     -4.102962      0.755542
  C      -7.831310     -2.909104      1.638094
  C      -7.217429     -3.072699      3.033247
  C      -3.045128     -0.529072      8.591685
  N      -2.831883     -1.555667      7.566485
  C      -2.219497     -2.775899      8.120749
  C      -2.022913     -3.853738      7.046428
  C      -3.088450     -4.995451      6.892768
  C      -2.645296     -6.207511      7.744138
  C      -2.763156     -5.958013      9.253484
  C      -4.178513     -5.500122      9.679223
  C      -5.114392     -5.430476      8.474324
  C      -4.522005     -4.574172      7.352582
  H       2.051666     -2.077250      3.180854
  H       2.130935     -1.267434      1.584189
  H       1.130217     -2.715035      1.792007
  H       0.651925     -0.006625      2.839982
  H       0.087942     -1.753429      4.552054
  H      -1.180161     -0.640184      4.003423
  H      -0.708173     -3.513094      2.995297
  H      -1.847628     -3.014750      4.234442
  H      -1.246731     -3.322488      0.599949
  H      -1.112698     -1.613262      0.954209
  H      -2.188898     -1.876372     -1.222269
  H      -3.458730     -2.909305     -0.572865
  H      -4.391835     -0.681161     -0.795650
  H      -3.031252      0.048977      0.070453
  H      -4.992935     -0.191437      1.599563
  H      -5.040926     -1.930926      1.287318
  H      -3.819626     -1.322920      3.441001
  H      -2.650370     -0.431075      2.472252
  H     -10.379077     -5.942663      6.833063
  H     -10.471792     -5.633919      5.079002
  H     -10.725429     -7.278085      5.689876
  H      -8.480899     -7.470285      6.229862
  H      -8.079478     -5.185247      7.067643
  H      -6.815671     -5.959603      6.101917
  H      -7.225428     -3.572353      5.597318
  H      -8.866188     -3.910110      5.080792
  H      -8.672228     -6.218990      3.285110
  H      -9.339060     -4.648846      2.924974
  H      -9.008524     -5.654720      0.799358
  H      -7.398967     -6.244006      1.176217
  H      -7.814759     -3.945817     -0.278618
  H      -6.376444     -4.184912      0.714497
  H      -8.927211     -2.807971      1.702895
  H      -7.463857     -1.970882      1.195328
  H      -6.148087     -2.833946      2.957635
  H      -7.645977     -2.330529      3.722582
  H      -3.799609     -0.877197      9.311613
  H      -3.420096      0.390314      8.122582
  H      -2.126724     -0.284882      9.159972
  H      -2.186455     -1.182109      6.864700
  H      -2.861813     -3.128478      8.940825
  H      -1.239132     -2.539705      8.581869
  H      -1.953648     -3.329655      6.083299
  H      -1.044472     -4.336786      7.191824
  H      -1.597126     -6.459108      7.528352
  H      -3.251659     -7.083562      7.462209
  H      -2.486197     -6.887414      9.771567
  H      -2.010470     -5.214042      9.555411
  H      -4.592143     -6.176232     10.441285
  H      -4.131296     -4.504672     10.149842
  H      -6.088401     -5.009283      8.765033
  H      -5.324123     -6.446705      8.100031
  H      -4.526237     -3.519123      7.657378
  H      -5.201161     -4.633935      6.491389
  N      -4.671398     -2.894896      4.910006
  N      -5.117076     -1.952988      5.546925
  H      -4.351242     -1.401284      6.016249
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922701340469
  N      -3.358994     -3.802501      2.385472
  C      -3.395399     -4.777748      1.286839
  C      -2.898382     -6.115482      1.797773
  N      -3.707250     -6.471498      2.985717
  C      -4.985558     -7.125676      2.617296
  C      -6.039920     -6.667667      3.603433
  N      -6.033989     -5.193567      3.620193
  Mo     -4.232647     -4.454608      4.044364
  N      -3.153017     -5.371246      5.434835
  C      -2.173702     -6.315962      4.879973
  C      -2.930608     -7.270760      3.969035
  H      -1.669054     -6.893051      5.664158
  H      -1.382257     -5.789163      4.315411
  H      -3.642142     -7.844054      4.578540
  H      -2.262092     -7.977734      3.449867
  H      -7.023291     -7.062604      3.327164
  H      -5.819277     -7.080082      4.604383
  H      -5.263967     -6.797819      1.607237
  H      -4.869472     -8.222004      2.605670
  H      -2.774142     -4.469067      0.442587
  H      -4.426144     -4.878981      0.903501
  H      -1.849236     -6.014631      2.109263
  H      -2.960059     -6.910668      1.035105
  C       1.437506     -1.734893      2.357644
  N       0.273915     -0.900782      2.644863
  C      -0.576769     -1.433849      3.708349
  C      -1.397532     -2.670572      3.320972
  C      -2.504276     -2.558102      2.236847
  C      -1.834550     -2.433957      0.847480
  C      -2.754457     -2.075879     -0.328517
  C      -3.638642     -0.867149     -0.016945
  C      -4.369607     -1.077155      1.307896
  C      -3.364287     -1.295429      2.437353
  C     -10.139322     -6.352562      5.847366
  N      -8.720449     -6.653712      5.664611
  C      -7.836544     -5.552720      6.050989
  C      -7.852358     -4.337210      5.123290
  C      -7.365223     -4.499808      3.657585
  C      -8.430476     -5.253243      2.828873
  C      -8.091408     -5.399337      1.340838
  C      -7.483365     -4.107239      0.755652
  C      -7.834248     -2.911191      1.637281
  C      -7.217974     -3.073795      3.031447
  C      -2.981910     -0.519722      8.535248
  N      -2.791033     -1.570413      7.530224
  C      -2.196109     -2.788942      8.107014
  C      -2.000788     -3.883126      7.049973
  C      -3.083061     -5.009529      6.890160
  C      -2.656347     -6.229686      7.738338
  C      -2.763994     -5.976551      9.247941
  C      -4.170880     -5.498144      9.679158
  C      -5.110399     -5.418772      8.477868
  C      -4.511369     -4.572438      7.351875
  H       2.012370     -2.016162      3.264933
  H       2.108616     -1.202047      1.671373
  H       1.124957     -2.664442      1.858972
  H       0.588719      0.035082      2.902425
  H       0.023982     -1.725174      4.601177
  H      -1.252148     -0.628968      4.035398
  H      -0.721999     -3.490902      3.024709
  H      -1.889353     -3.014261      4.246104
  H      -1.233287     -3.331315      0.628768
  H      -1.103150     -1.619584      0.980076
  H      -2.130255     -1.878086     -1.213868
  H      -3.411075     -2.918277     -0.599873
  H      -4.351528     -0.697478     -0.838193
  H      -3.015031      0.040602      0.058135
  H      -5.009705     -0.212913      1.542531
  H      -5.035457     -1.953616      1.234155
  H      -3.866103     -1.326524      3.410673
  H      -2.681825     -0.430659      2.463470
  H     -10.375368     -5.932153      6.847117
  H     -10.474290     -5.626205      5.092881
  H     -10.727913     -7.268986      5.707441
  H      -8.481841     -7.463892      6.238903
  H      -8.073821     -5.177689      7.071858
  H      -6.814606     -5.955819      6.103060
  H      -7.224491     -3.567950      5.596181
  H      -8.866256     -3.906448      5.083705
  H      -8.678654     -6.216941      3.291098
  H      -9.343729     -4.646325      2.929146
  H      -9.017593     -5.657733      0.804808
  H      -7.408060     -6.247437      1.180982
  H      -7.825767     -3.950809     -0.277587
  H      -6.384497     -4.191157      0.710909
  H      -8.929780     -2.807336      1.704331
  H      -7.465449     -1.974662      1.192138
  H      -6.148209     -2.837191      2.953571
  H      -7.644179     -2.329752      3.720275
  H      -3.737606     -0.841234      9.266201
  H      -3.345227      0.395758      8.049555
  H      -2.056354     -0.278988      9.093280
  H      -2.142470     -1.223237      6.817543
  H      -2.847844     -3.124451      8.927022
  H      -1.216990     -2.555423      8.572362
  H      -1.904241     -3.372184      6.082298
  H      -1.033308     -4.380449      7.218670
  H      -1.613175     -6.498187      7.518983
  H      -3.277602     -7.095890      7.458428
  H      -2.497338     -6.908583      9.766691
  H      -1.999989     -5.241900      9.544577
  H      -4.590432     -6.166564     10.444780
  H      -4.107866     -4.502332     10.147158
  H      -6.078216     -4.985055      8.770805
  H      -5.333533     -6.433086      8.106192
  H      -4.505132     -3.516214      7.652274
  H      -5.193186     -4.629286      6.492550
  N      -4.669345     -2.898236      4.909317
  N      -5.106451     -1.953984      5.548551
  H      -4.333203     -1.407657      6.013294
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922752115202
  N      -3.350587     -3.798607      2.386180
  C      -3.387183     -4.776721      1.289782
  C      -2.890667     -6.113376      1.803378
  N      -3.701473     -6.467496      2.990431
  C      -4.978640     -7.122531      2.620135
  C      -6.034072     -6.665110      3.604969
  N      -6.029454     -5.191146      3.621621
  Mo     -4.228716     -4.449309      4.044075
  N      -3.152682     -5.363115      5.438100
  C      -2.172247     -6.309156      4.887940
  C      -2.926787     -7.265276      3.976389
  H      -1.670365     -6.885023      5.674717
  H      -1.378811     -5.783746      4.324835
  H      -3.639422     -7.838395      4.584773
  H      -2.256797     -7.972386      3.459340
  H      -7.016902     -7.060917      3.328148
  H      -5.813819     -7.077061      4.606198
  H      -5.256072     -6.794459      1.609897
  H      -4.861523     -8.218730      2.608238
  H      -2.765794     -4.470746      0.444613
  H      -4.417809     -4.878168      0.906388
  H      -1.841951     -6.011848      2.116132
  H      -2.951255     -6.909707      1.041819
  C       1.463936     -1.792456      2.281588
  N       0.318927     -0.939352      2.586802
  C      -0.522209     -1.455106      3.666496
  C      -1.368066     -2.681672      3.299138
  C      -2.490644     -2.557557      2.233416
  C      -1.844718     -2.428047      0.833631
  C      -2.788312     -2.067460     -0.322181
  C      -3.658708     -0.853693      0.008187
  C      -4.364452     -1.060497      1.347187
  C      -3.339024     -1.290804      2.455877
  C     -10.140152     -6.363529      5.836542
  N      -8.720470     -6.662427      5.656435
  C      -7.838964     -5.561268      6.047824
  C      -7.853346     -4.342982      5.123598
  C      -7.362498     -4.500139      3.658622
  C      -8.424219     -5.253522      2.825116
  C      -8.081293     -5.394435      1.337377
  C      -7.473137     -4.099839      0.757972
  C      -7.830235     -2.907057      1.641431
  C      -7.218123     -3.072009      3.037199
  C      -3.049449     -0.527408      8.587309
  N      -2.834359     -1.555225      7.563617
  C      -2.222774     -2.774887      8.120565
  C      -2.022990     -3.853695      7.047921
  C      -3.088001     -4.995843      6.892637
  C      -2.644949     -6.207789      7.744206
  C      -2.763032     -5.957616      9.253428
  C      -4.178627     -5.500163      9.678825
  C      -5.114319     -5.431193      8.473780
  C      -4.521854     -4.575052      7.351948
  H       2.050388     -2.080575      3.179263
  H       2.131022     -1.271835      1.582123
  H       1.128371     -2.718043      1.790622
  H       0.653446     -0.007927      2.835486
  H       0.088107     -1.751533      4.550914
  H      -1.179428     -0.638367      4.000739
  H      -0.708698     -3.512766      2.996177
  H      -1.848276     -3.013231      4.234773
  H      -1.246349     -3.323605      0.600516
  H      -1.110353     -1.614737      0.955531
  H      -2.183699     -1.874125     -1.221978
  H      -3.455170     -2.907253     -0.576294
  H      -4.387476     -0.679157     -0.797988
  H      -3.028087      0.050162      0.070661
  H      -4.992274     -0.191364      1.596571
  H      -5.039260     -1.930742      1.283743
  H      -3.820877     -1.322511      3.439234
  H      -2.650368     -0.430865      2.471921
  H     -10.379070     -5.945929      6.836774
  H     -10.474137     -5.635631      5.083121
  H     -10.727302     -7.280290      5.692887
  H      -8.482092     -7.473469      6.229630
  H      -8.079463     -5.189312      7.069036
  H      -6.816808     -5.963393      6.101644
  H      -7.226961     -3.574840      5.600388
  H      -8.867356     -3.912631      5.083004
  H      -8.671828     -6.219033      3.283732
  H      -9.338826     -4.648568      2.924982
  H      -9.006049     -5.651704      0.798324
  H      -7.396836     -6.241362      1.176166
  H      -7.811185     -3.941546     -0.276403
  H      -6.373950     -4.181513      0.718131
  H      -8.926257     -2.806292      1.704981
  H      -7.462465     -1.968260      1.200148
  H      -6.148959     -2.831993      2.963595
  H      -7.648583     -2.331231      3.726863
  H      -3.805163     -0.874742      9.306336
  H      -3.423652      0.391363      8.116400
  H      -2.131945     -0.282714      9.156769
  H      -2.187161     -1.182536      6.862995
  H      -2.866790     -3.127104      8.939510
  H      -1.243728     -2.537344      8.583739
  H      -1.950719     -3.330670      6.084371
  H      -1.044999     -4.336576      7.196780
  H      -1.596697     -6.459267      7.528711
  H      -3.251062     -7.084052      7.462386
  H      -2.485628     -6.886543      9.772121
  H      -2.010755     -5.213007      9.554876
  H      -4.592085     -6.176158     10.441086
  H      -4.131902     -4.504526     10.149116
  H      -6.088489     -5.010128      8.764147
  H      -5.323810     -6.447548      8.099676
  H      -4.526764     -3.519939      7.656514
  H      -5.200656     -4.635313      6.490537
  N      -4.670524     -2.895286      4.911065
  N      -5.115427     -1.953355      5.548302
  H      -4.348688     -1.406206      6.022753
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922771105876
  N      -3.352684     -3.802284      2.390317
  C      -3.386790     -4.776740      1.290673
  C      -2.894099     -6.115798      1.801921
  N      -3.707327     -6.471411      2.986869
  C      -4.984883     -7.124125      2.613680
  C      -6.040462     -6.668722      3.599395
  N      -6.033839     -5.194829      3.620129
  Mo     -4.232454     -4.455989      4.046123
  N      -3.156320     -5.373302      5.438062
  C      -2.178382     -6.321027      4.886143
  C      -2.934980     -7.272995      3.971963
  H      -1.679137     -6.900503      5.672022
  H      -1.382751     -5.796929      4.324904
  H      -3.649399     -7.845630      4.578731
  H      -2.266460     -7.980686      3.453809
  H      -7.023504     -7.062878      3.320988
  H      -5.821324     -7.083755      4.599629
  H      -5.261173     -6.792603      1.604238
  H      -4.868940     -8.220420      2.598477
  H      -2.761237     -4.469041      0.449182
  H      -4.415929     -4.875336      0.902399
  H      -1.845696     -6.017210      2.116650
  H      -2.954940     -6.910153      1.038322
  C       1.450511     -1.756952      2.328039
  N       0.294579     -0.915036      2.623258
  C      -0.551594     -1.441198      3.693856
  C      -1.382672     -2.674354      3.315519
  C      -2.497760     -2.557415      2.241026
  C      -1.839711     -2.427825      0.846682
  C      -2.772161     -2.069951     -0.319058
  C      -3.650878     -0.859804      0.002284
  C      -4.369444     -1.069753      1.333894
  C      -3.354387     -1.294312      2.453388
  C     -10.141696     -6.360510      5.837355
  N      -8.722350     -6.661112      5.657389
  C      -7.839628     -5.560618      6.048044
  C      -7.854459     -4.342842      5.123263
  C      -7.365466     -4.501521      3.657817
  C      -8.429764     -5.252687      2.825746
  C      -8.088735     -5.395147      1.337711
  C      -7.477461     -4.102530      0.757290
  C      -7.830672     -2.908199      1.640371
  C      -7.217795     -3.073899      3.035770
  C      -2.998812     -0.508825      8.531963
  N      -2.803913     -1.557973      7.525964
  C      -2.209343     -2.776955      8.102882
  C      -2.012447     -3.871402      7.046006
  C      -3.086750     -5.006155      6.892509
  C      -2.649366     -6.220407      7.743752
  C      -2.760557     -5.965718      9.252755
  C      -4.172557     -5.500663      9.682037
  C      -5.111333     -5.428953      8.479562
  C      -4.517399     -4.577565      7.354959
  H       2.031691     -2.039467      3.230939
  H       2.118737     -1.229973      1.634461
  H       1.127989     -2.685792      1.834497
  H       0.617640      0.019021      2.877142
  H       0.053820     -1.734354      4.582900
  H      -1.219766     -0.631755      4.024348
  H      -0.713565     -3.498471      3.015094
  H      -1.867422     -3.013624      4.245779
  H      -1.237414     -3.322446      0.620075
  H      -1.109151     -1.612001      0.974758
  H      -2.158176     -1.873556     -1.211832
  H      -3.432829     -2.912080     -0.581591
  H      -4.371589     -0.688003     -0.811666
  H      -3.024755      0.046663      0.071934
  H      -5.004077     -0.203637      1.576448
  H      -5.039237     -1.943272      1.264138
  H      -3.847029     -1.327994      3.431243
  H      -2.670360     -0.430757      2.476474
  H     -10.380143     -5.941909      6.837298
  H     -10.474921     -5.632789      5.083400
  H     -10.729845     -7.276732      5.694327
  H      -8.484854     -7.472231      6.230820
  H      -8.078955     -5.188238      7.069400
  H      -6.817582     -5.963376      6.101023
  H      -7.227264     -3.574663      5.598688
  H      -8.868333     -3.912060      5.083615
  H      -8.678930     -6.217393      3.285323
  H      -9.342906     -4.645645      2.926263
  H      -9.014708     -5.650014      0.799596
  H      -7.406780     -6.244011      1.176148
  H      -7.815627     -3.943936     -0.277006
  H      -6.378533     -4.187397      0.716870
  H      -8.926377     -2.804615      1.704857
  H      -7.460874     -1.970642      1.198194
  H      -6.147973     -2.836572      2.961149
  H      -7.645779     -2.331694      3.725490
  H      -3.755954     -0.832084      9.260594
  H      -3.361611      0.406941      8.046484
  H      -2.074925     -0.268080      9.092664
  H      -2.153735     -1.208882      6.815824
  H      -2.861471     -3.112341      8.922578
  H      -1.230723     -2.542770      8.568762
  H      -1.925575     -3.360965      6.077290
  H      -1.040522     -4.361642      7.209639
  H      -1.603611     -6.479548      7.525119
  H      -3.262401     -7.093022      7.465630
  H      -2.485166     -6.894166      9.773357
  H      -2.003918     -5.223268      9.548878
  H      -4.587024     -6.173462     10.446591
  H      -4.119333     -4.504588     10.150712
  H      -6.082763     -5.002763      8.771654
  H      -5.326493     -6.444808      8.107361
  H      -4.516791     -3.522205      7.658426
  H      -5.198793     -4.635639      6.495508
  N      -4.671117     -2.901949      4.914845
  N      -5.110590     -1.958463      5.553150
  H      -4.337723     -1.411103      6.019482
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.922943272123
  N      -3.349586     -3.796233      2.385918
  C      -3.387094     -4.774904      1.290078
  C      -2.888968     -6.110840      1.804014
  N      -3.699264     -6.465041      2.991376
  C      -4.976071     -7.120964      2.621264
  C      -6.031567     -6.663914      3.606077
  N      -6.027866     -5.189907      3.622799
  Mo     -4.227453     -4.447255      4.044005
  N      -3.153115     -5.360272      5.439433
  C      -2.171344     -6.305352      4.890236
  C      -2.924238     -7.262075      3.977778
  H      -1.669626     -6.880669      5.677579
  H      -1.377816     -5.779180      4.327878
  H      -3.636731     -7.836070      4.585503
  H      -2.253176     -7.968404      3.461076
  H      -7.014205     -7.060279      3.329486
  H      -5.810925     -7.075723      4.607269
  H      -5.253874     -6.793335      1.611008
  H      -4.858125     -8.217051      2.609536
  H      -2.767230     -4.469219      0.443639
  H      -4.418210     -4.877192      0.908466
  H      -1.840262     -6.008006      2.116391
  H      -2.948964     -6.907541      1.042792
  C       1.472839     -1.815093      2.257321
  N       0.334734     -0.955605      2.570325
  C      -0.502895     -1.466918      3.654878
  C      -1.358197     -2.688661      3.292648
  C      -2.485662     -2.558040      2.232967
  C      -1.847847     -2.427009      0.829788
  C      -2.799275     -2.063671     -0.318509
  C      -3.663646     -0.847527      0.019083
  C      -4.360644     -1.053272      1.362797
  C      -3.328312     -1.289060      2.463912
  C     -10.138855     -6.370458      5.830394
  N      -8.718242     -6.666537      5.652960
  C      -7.839668     -5.564153      6.047493
  C      -7.854382     -4.345005      5.124477
  C      -7.361767     -4.500000      3.660072
  C      -8.422389     -5.253379      2.824949
  C      -8.078112     -5.392356      1.337282
  C      -7.470574     -4.096548      0.759845
  C      -7.829898     -2.905144      1.644227
  C      -7.218860     -3.071024      3.040407
  C      -3.072038     -0.524127      8.595519
  N      -2.850419     -1.547134      7.568056
  C      -2.234680     -2.766560      8.121920
  C      -2.032631     -3.842242      7.046333
  C      -3.090508     -4.991078      6.893457
  C      -2.640251     -6.199678      7.745865
  C      -2.761940     -5.951128      9.255026
  C      -4.180845     -5.502334      9.678680
  C      -5.115617     -5.438073      8.472564
  C      -4.526843     -4.577844      7.351998
  H       2.063271     -2.107421      3.151017
  H       2.138503     -1.297741      1.554093
  H       1.128931     -2.738225      1.767543
  H       0.676393     -0.026381      2.817463
  H       0.110816     -1.767192      4.535577
  H      -1.153208     -0.646417      3.993275
  H      -0.705095     -3.523717      2.986885
  H      -1.834965     -3.016368      4.231512
  H      -1.252175     -3.322872      0.591148
  H      -1.111159     -1.615322      0.948218
  H      -2.201374     -1.871842     -1.223078
  H      -3.470392     -2.901800     -0.567127
  H      -4.397732     -0.670152     -0.781620
  H      -3.029798      0.054317      0.077618
  H      -4.983541     -0.182190      1.617669
  H      -5.039041     -1.920947      1.302722
  H      -3.803016     -1.320951      3.450729
  H      -2.636526     -0.431648      2.476629
  H     -10.380617     -5.954475      6.830617
  H     -10.472496     -5.642219      5.077138
  H     -10.724047     -7.288085      5.684385
  H      -8.479381     -7.477609      6.225931
  H      -8.083016     -5.193722      7.068564
  H      -6.816919     -5.964450      6.103026
  H      -7.229497     -3.576529      5.602705
  H      -8.868842     -3.915858      5.083012
  H      -8.670007     -6.219516      3.282247
  H      -9.337362     -4.648967      2.924694
  H      -9.002262     -5.649666      0.797209
  H      -7.392902     -6.238546      1.175610
  H      -7.807552     -3.937581     -0.274770
  H      -6.371284     -4.176935      0.721305
  H      -8.926089     -2.805697      1.706734
  H      -7.462771     -1.965408      1.204375
  H      -6.149992     -2.829657      2.968122
  H      -7.650836     -2.331576      3.730525
  H      -3.828242     -0.876625      9.311480
  H      -3.448035      0.395221      8.127222
  H      -2.156770     -0.278666      9.168134
  H      -2.202071     -1.168225      6.871872
  H      -2.877015     -3.122431      8.940512
  H      -1.256129     -2.526827      8.584767
  H      -1.968702     -3.316754      6.083539
  H      -1.050877     -4.319159      7.189547
  H      -1.590069     -6.444054      7.531309
  H      -3.240180     -7.079937      7.463302
  H      -2.479983     -6.878890      9.773335
  H      -2.014361     -5.202580      9.558272
  H      -4.591269     -6.181203     10.440013
  H      -4.140673     -4.506691     10.149552
  H      -6.092388     -5.022623      8.762294
  H      -5.319240     -6.455289      8.097558
  H      -4.537219     -3.523142      7.657809
  H      -5.204575     -4.640573      6.489922
  N      -4.671609     -2.894659      4.912889
  N      -5.119360     -1.954084      5.549833
  H      -4.354961     -1.413230      6.036599
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.923017702613
  N      -3.351476     -3.794493      2.378094
  C      -3.400720     -4.772977      1.281971
  C      -2.894713     -6.107150      1.793354
  N      -3.692885     -6.458335      2.989864
  C      -4.972279     -7.118185      2.634921
  C      -6.023387     -6.655670      3.622484
  N      -6.021818     -5.180576      3.632089
  Mo     -4.218971     -4.437582      4.042946
  N      -3.131522     -5.345410      5.432778
  C      -2.148161     -6.284319      4.875020
  C      -2.905470     -7.248228      3.972926
  H      -1.632779     -6.854624      5.657261
  H      -1.366009     -5.752551      4.302361
  H      -3.609943     -7.821540      4.590554
  H      -2.236520     -7.954426      3.453331
  H      -7.006673     -7.054987      3.351472
  H      -5.798468     -7.062390      4.624793
  H      -5.256030     -6.799018      1.623441
  H      -4.854802     -8.214527      2.631344
  H      -2.791795     -4.466239      0.428286
  H      -4.436464     -4.877991      0.913326
  H      -1.843197     -6.001869      2.095371
  H      -2.961133     -6.906184      1.035051
  C       1.470122     -1.826290      2.286350
  N       0.331596     -0.954835      2.563129
  C      -0.526090     -1.440692      3.644457
  C      -1.376515     -2.668895      3.291493
  C      -2.494351     -2.554390      2.218529
  C      -1.840360     -2.434884      0.821304
  C      -2.771276     -2.071193     -0.344566
  C      -3.651982     -0.862582     -0.022542
  C      -4.368268     -1.072138      1.310376
  C      -3.348907     -1.289054      2.427647
  C     -10.140220     -6.348838      5.854385
  N      -8.722191     -6.652562      5.670357
  C      -7.835008     -5.555236      6.059694
  C      -7.847052     -4.336002      5.136907
  C      -7.356384     -4.492740      3.671602
  C      -8.415573     -5.249191      2.838078
  C      -8.070744     -5.389616      1.351026
  C      -7.469255     -4.092447      0.770380
  C      -7.828748     -2.900526      1.654186
  C      -7.217101     -3.063862      3.050145
  C      -3.112549     -0.550037      8.612808
  N      -2.860909     -1.565022      7.584699
  C      -2.238113     -2.779530      8.142177
  C      -2.015341     -3.853776      7.069795
  C      -3.079256     -4.994296      6.890098
  C      -2.645283     -6.217094      7.731146
  C      -2.767829     -5.980967      9.242364
  C      -4.182183     -5.518711      9.666678
  C      -5.114884     -5.438091      8.460166
  C      -4.517140     -4.578786      7.342936
  H       2.036854     -2.112655      3.197271
  H       2.156418     -1.321194      1.594104
  H       1.131467     -2.752672      1.798781
  H       0.674074     -0.021362      2.792621
  H       0.073689     -1.723691      4.540497
  H      -1.180153     -0.612233      3.955305
  H      -0.718532     -3.504871      2.999018
  H      -1.862340     -2.991517      4.228848
  H      -1.248512     -3.336676      0.595321
  H      -1.100681     -1.626784      0.944813
  H      -2.154536     -1.870929     -1.234604
  H      -3.431263     -2.912100     -0.613251
  H      -4.373715     -0.692993     -0.836102
  H      -3.027882      0.045448      0.045604
  H      -5.006259     -0.208072      1.551347
  H      -5.034597     -1.949066      1.245495
  H      -3.837410     -1.316334      3.408415
  H      -2.664433     -0.425507      2.442282
  H     -10.374825     -5.929874      6.855123
  H     -10.473694     -5.620186      5.101390
  H     -10.730827     -7.263727      5.712734
  H      -8.484167     -7.464745      6.242135
  H      -8.070573     -5.183432      7.082226
  H      -6.814915     -5.962727      6.109731
  H      -7.220318     -3.568912      5.615138
  H      -8.860874     -3.904868      5.096524
  H      -8.659727     -6.215691      3.296699
  H      -9.332537     -4.647612      2.937253
  H      -8.993428     -5.652586      0.811154
  H      -7.381702     -6.233370      1.191971
  H      -7.811500     -3.935313     -0.262872
  H      -6.369699     -4.168658      0.726715
  H      -8.925007     -2.801343      1.717407
  H      -7.462120     -1.961327      1.212777
  H      -6.149370     -2.816873      2.979035
  H      -7.654013     -2.326325      3.739370
  H      -3.877290     -0.917131      9.312328
  H      -3.492955      0.366198      8.141896
  H      -2.210691     -0.295916      9.202478
  H      -2.206735     -1.176547      6.900157
  H      -2.884234     -3.142769      8.954530
  H      -1.266956     -2.528912      8.614721
  H      -1.918624     -3.328187      6.109230
  H      -1.042211     -4.339618      7.239784
  H      -1.597627     -6.472263      7.516996
  H      -3.254499     -7.087412      7.437774
  H      -2.498222     -6.916174      9.753828
  H      -2.012424     -5.243390      9.553254
  H      -4.600885     -6.196510     10.424506
  H      -4.131809     -4.526043     10.142981
  H      -6.087710     -5.014204      8.750906
  H      -5.329139     -6.451379      8.080028
  H      -4.528557     -3.523791      7.647266
  H      -5.190673     -4.641494      6.477268
  N      -4.659342     -2.882734      4.909360
  N      -5.102974     -1.942978      5.549762
  H      -4.335170     -1.419290      6.053631
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.923205877110
  N      -3.344862     -3.795043      2.387201
  C      -3.383244     -4.772704      1.290175
  C      -2.886165     -6.109120      1.803726
  N      -3.697948     -6.462657      2.990141
  C      -4.974352     -7.118176      2.618124
  C      -6.030238     -6.662978      3.603040
  N      -6.026648     -5.188919      3.622988
  Mo     -4.225677     -4.446611      4.044109
  N      -3.152983     -5.358977      5.440574
  C      -2.171979     -6.305494      4.892262
  C      -2.924858     -7.260607      3.977848
  H      -1.672669     -6.882310      5.680085
  H      -1.376688     -5.780218      4.331539
  H      -3.638918     -7.833827      4.584469
  H      -2.254045     -7.967614      3.461816
  H      -7.012648     -7.059081      3.325053
  H      -5.810387     -7.076770      4.603608
  H      -5.251185     -6.788672      1.608183
  H      -4.856322     -8.214276      2.604519
  H      -2.762915     -4.467112      0.444111
  H      -4.414317     -4.873751      0.908045
  H      -1.837623     -6.007038      2.117008
  H      -2.946265     -6.905690      1.042362
  C       1.485429     -1.848212      2.233814
  N       0.357302     -0.976717      2.549736
  C      -0.480178     -1.476613      3.640086
  C      -1.346868     -2.693477      3.286602
  C      -2.479992     -2.557713      2.233684
  C      -1.850361     -2.422572      0.827253
  C      -2.808902     -2.055277     -0.313775
  C      -3.669808     -0.839191      0.032624
  C      -4.358611     -1.047830      1.380128
  C      -3.319504     -1.288259      2.473938
  C     -10.141323     -6.379480      5.832642
  N      -8.721532     -6.675605      5.649010
  C      -7.840934     -5.575437      6.045201
  C      -7.856098     -4.352763      5.126843
  C      -7.361587     -4.501075      3.662363
  C      -8.419528     -5.253099      2.822616
  C      -8.072240     -5.385773      1.335071
  C      -7.464674     -4.087255      0.763935
  C      -7.828280     -2.899459      1.651395
  C      -7.221021     -3.069347      3.048691
  C      -3.100766     -0.515402      8.595670
  N      -2.873280     -1.535960      7.566662
  C      -2.252072     -2.753763      8.120019
  C      -2.043943     -3.828822      7.044554
  C      -3.092832     -4.986462      6.893745
  C      -2.633585     -6.189934      7.748598
  C      -2.758260     -5.939680      9.257210
  C      -4.181330     -5.502220      9.678969
  C      -5.115746     -5.446370      8.472061
  C      -4.532182     -4.582735      7.351478
  H       2.076306     -2.145097      3.125729
  H       2.153620     -1.338582      1.527341
  H       1.130561     -2.768578      1.746660
  H       0.709499     -0.049894      2.791146
  H       0.135094     -1.778417      4.519146
  H      -1.121956     -0.649324      3.978222
  H      -0.700927     -3.533345      2.978733
  H      -1.820121     -3.016356      4.229283
  H      -1.256452     -3.317719      0.581800
  H      -1.112200     -1.612032      0.943766
  H      -2.216780     -1.861643     -1.221758
  H      -3.482512     -2.892234     -0.559924
  H      -4.408767     -0.658914     -0.762948
  H      -3.034644      0.061853      0.089486
  H      -4.978941     -0.176777      1.641276
  H      -5.038430     -1.914527      1.321925
  H      -3.787556     -1.322241      3.464016
  H      -2.626393     -0.431877      2.484633
  H     -10.379200     -5.967205      6.835330
  H     -10.477153     -5.648085      5.083424
  H     -10.727567     -7.296191      5.685114
  H      -8.480846     -7.488922      6.218057
  H      -8.081658     -5.208558      7.068210
  H      -6.818639     -5.977328      6.097060
  H      -7.232639     -3.585552      5.608724
  H      -8.870993     -3.924505      5.086182
  H      -8.665861     -6.221574      3.275663
  H      -9.335816     -4.650804      2.923202
  H      -8.995101     -5.641623      0.792081
  H      -7.386012     -6.230786      1.171473
  H      -7.798900     -3.925165     -0.271101
  H      -6.365120     -4.165922      0.728404
  H      -8.924822     -2.801944      1.711152
  H      -7.461419     -1.957596      1.215841
  H      -6.152789     -2.824105      2.981069
  H      -7.657842     -2.334181      3.740366
  H      -3.855403     -0.872705      9.310811
  H      -3.481070      0.402549      8.128180
  H      -2.186799     -0.266636      9.168703
  H      -2.224614     -1.152823      6.873418
  H      -2.893008     -3.112569      8.938318
  H      -1.275298     -2.508326      8.583310
  H      -1.985624     -3.303567      6.081228
  H      -1.058522     -4.298527      7.186210
  H      -1.581389     -6.426262      7.534664
  H      -3.226240     -7.075591      7.467585
  H      -2.468863     -6.863964      9.777613
  H      -2.017225     -5.184250      9.559468
  H      -4.586822     -6.183639     10.440660
  H      -4.149784     -4.505770     10.148845
  H      -6.095659     -5.037643      8.760786
  H      -5.312232     -6.465281      8.097641
  H      -4.550101     -3.528324      7.657837
  H      -5.208733     -4.649716      6.488869
  N      -4.671319     -2.896462      4.917069
  N      -5.120085     -1.956934      5.554043
  H      -4.355432     -1.426530      6.055950
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.923340447623
  N      -3.349706     -3.798084      2.383757
  C      -3.393442     -4.772666      1.284315
  C      -2.894715     -6.110132      1.794109
  N      -3.699832     -6.463277      2.985347
  C      -4.978908     -7.118994      2.621828
  C      -6.031382     -6.660451      3.609599
  N      -6.027071     -5.185792      3.626631
  Mo     -4.224031     -4.446631      4.043528
  N      -3.142665     -5.359879      5.434060
  C      -2.162340     -6.302738      4.878013
  C      -2.919939     -7.259823      3.969184
  H      -1.654288     -6.878224      5.661291
  H      -1.373949     -5.774084      4.310901
  H      -3.629696     -7.832502      4.581331
  H      -2.251779     -7.967010      3.449898
  H      -7.014776     -7.056726      3.335036
  H      -5.808984     -7.072667      4.610246
  H      -5.259548     -6.793031      1.611713
  H      -4.862477     -8.215334      2.611726
  H      -2.776650     -4.464784      0.436582
  H      -4.426326     -4.873196      0.906735
  H      -1.844368     -6.009265      2.101557
  H      -2.959770     -6.906337      1.032782
  C       1.465453     -1.803444      2.310249
  N       0.320379     -0.941742      2.590446
  C      -0.535582     -1.440010      3.667203
  C      -1.378557     -2.670377      3.304825
  C      -2.494188     -2.555426      2.229823
  C      -1.836913     -2.431366      0.834566
  C      -2.766760     -2.069075     -0.332289
  C      -3.648305     -0.860951     -0.010673
  C      -4.367216     -1.072442      1.320469
  C      -3.351050     -1.292009      2.439999
  C     -10.136430     -6.358688      5.851835
  N      -8.717697     -6.658827      5.666908
  C      -7.833451     -5.559203      6.056333
  C      -7.849302     -4.339854      5.133745
  C      -7.360454     -4.495432      3.667935
  C      -8.422793     -5.248654      2.835171
  C      -8.081179     -5.387969      1.347059
  C      -7.476408     -4.091911      0.767430
  C      -7.832500     -2.900216      1.652868
  C      -7.218982     -3.066152      3.047912
  C      -3.072143     -0.525385      8.561670
  N      -2.842603     -1.558571      7.546029
  C      -2.233143     -2.773532      8.118361
  C      -2.017144     -3.861108      7.058201
  C      -3.083702     -5.001612      6.889857
  C      -2.646280     -6.219254      7.736207
  C      -2.762502     -5.972415      9.246134
  C      -4.176122     -5.510193      9.673112
  C      -5.112992     -5.437501      8.469215
  C      -4.519511     -4.583191      7.346194
  H       2.035641     -2.087564      3.219695
  H       2.146770     -1.291586      1.618088
  H       1.133199     -2.731221      1.821058
  H       0.655735     -0.007523      2.827253
  H       0.064178     -1.725572      4.562464
  H      -1.195172     -0.617634      3.982412
  H      -0.715951     -3.501875      3.010349
  H      -1.864881     -2.998841      4.239371
  H      -1.241161     -3.330524      0.608499
  H      -1.100358     -1.620802      0.961120
  H      -2.149541     -1.868542     -1.221917
  H      -3.425661     -2.910750     -0.601064
  H      -4.368579     -0.690483     -0.825301
  H      -3.024389      0.046999      0.059777
  H      -5.005464     -0.208670      1.561789
  H      -5.033564     -1.948957      1.252050
  H      -3.842752     -1.323332      3.418725
  H      -2.667802     -0.427717      2.459913
  H     -10.371571     -5.940768      6.852874
  H     -10.472195     -5.630503      5.099425
  H     -10.724873     -7.274935      5.710115
  H      -8.477498     -7.470419      6.238619
  H      -8.069672     -5.188367      7.079006
  H      -6.812008     -5.963519      6.105873
  H      -7.222885     -3.571873      5.610811
  H      -8.863686     -3.910083      5.095009
  H      -8.668492     -6.215028      3.293172
  H      -9.338003     -4.644863      2.936758
  H      -9.005800     -5.646969      0.808574
  H      -7.395178     -6.233540      1.185152
  H      -7.818166     -3.932887     -0.265662
  H      -6.377163     -4.171503      0.723786
  H      -8.928483     -2.799497      1.717731
  H      -7.465155     -1.961093      1.211943
  H      -6.150662     -2.822315      2.975038
  H      -7.652303     -2.327901      3.738590
  H      -3.836376     -0.870757      9.272571
  H      -3.442237      0.389927      8.080878
  H      -2.162018     -0.276722      9.140785
  H      -2.186030     -1.188950      6.852917
  H      -2.883595     -3.122011      8.933780
  H      -1.260319     -2.526664      8.589360
  H      -1.921204     -3.346245      6.092288
  H      -1.044757     -4.347130      7.231541
  H      -1.599445     -6.475478      7.519188
  H      -3.256716     -7.091547      7.451435
  H      -2.488404     -6.903208      9.763193
  H      -2.007364     -5.230858      9.548269
  H      -4.591123     -6.184816     10.435769
  H      -4.125540     -4.514952     10.143910
  H      -6.085423     -5.013247      8.760737
  H      -5.326979     -6.452928      8.094854
  H      -4.528936     -3.527311      7.647439
  H      -5.196547     -4.648215      6.483597
  N      -4.663492     -2.893712      4.914222
  N      -5.104391     -1.952741      5.554223
  H      -4.333682     -1.436512      6.062793
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.923391187371
  N      -3.347845     -3.805863      2.388005
  C      -3.391371     -4.774996      1.283683
  C      -2.899587     -6.116519      1.789492
  N      -3.705946     -6.469045      2.980005
  C      -4.987281     -7.120882      2.616684
  C      -6.038216     -6.662806      3.607217
  N      -6.030452     -5.187957      3.628741
  Mo     -4.224475     -4.454812      4.045424
  N      -3.138089     -5.371193      5.430640
  C      -2.162966     -6.316896      4.870169
  C      -2.927159     -7.269596      3.962013
  H      -1.655450     -6.896520      5.650784
  H      -1.374037     -5.790493      4.301834
  H      -3.637992     -7.839441      4.575576
  H      -2.263286     -7.979336      3.440661
  H      -7.022526     -7.056585      3.332158
  H      -5.816140     -7.078756      4.606442
  H      -5.267907     -6.791558      1.607593
  H      -4.873908     -8.217568      2.603704
  H      -2.769338     -4.465271      0.440515
  H      -4.422882     -4.870085      0.900456
  H      -1.848760     -6.021887      2.097151
  H      -2.968549     -6.910388      1.026090
  C       1.445237     -1.751219      2.386929
  N       0.283851     -0.901311      2.634321
  C      -0.587922     -1.400986      3.697819
  C      -1.405345     -2.646074      3.327928
  C      -2.506549     -2.553534      2.235218
  C      -1.825616     -2.432854      0.850497
  C      -2.731926     -2.079462     -0.337849
  C      -3.635361     -0.882132     -0.037590
  C      -4.379248     -1.100361      1.278592
  C      -3.383648     -1.299916      2.420289
  C     -10.143163     -6.337419      5.859571
  N      -8.726967     -6.648172      5.673188
  C      -7.833811     -5.555226      6.061449
  C      -7.845326     -4.335091      5.139972
  C      -7.361045     -4.493129      3.672731
  C      -8.428228     -5.242208      2.842932
  C      -8.090123     -5.383737      1.354284
  C      -7.481730     -4.090345      0.772586
  C      -7.830675     -2.896636      1.658254
  C      -7.214805     -3.064373      3.052015
  C      -3.021694     -0.512241      8.492826
  N      -2.805035     -1.569885      7.499994
  C      -2.217130     -2.782128      8.100565
  C      -1.996500     -3.890871      7.064269
  C      -3.076625     -5.019503      6.887783
  C      -2.650952     -6.244232      7.730030
  C      -2.757334     -5.994235      9.240165
  C      -4.165073     -5.519703      9.673113
  C      -5.105826     -5.440005      8.472835
  C      -4.509302     -4.592059      7.346458
  H       1.997889     -2.020914      3.311547
  H       2.136014     -1.236665      1.706270
  H       1.135141     -2.687106      1.898599
  H       0.602070      0.039880      2.867192
  H      -0.002414     -1.670014      4.607760
  H      -1.265819     -0.585509      3.991563
  H      -0.725368     -3.467141      3.044494
  H      -1.900348     -2.982057      4.255387
  H      -1.222158     -3.330763      0.640187
  H      -1.096250     -1.617354      0.987145
  H      -2.094936     -1.870325     -1.211469
  H      -3.373918     -2.928062     -0.625007
  H      -4.339464     -0.722150     -0.868313
  H      -3.025104      0.034060      0.045198
  H      -5.035341     -0.245508      1.503240
  H      -5.030818     -1.987169      1.200272
  H      -3.896586     -1.333592      3.387943
  H      -2.713485     -0.425559      2.450648
  H     -10.374178     -5.916997      6.860562
  H     -10.474439     -5.607435      5.106881
  H     -10.738453     -7.249445      5.719144
  H      -8.492252     -7.462021      6.243892
  H      -8.064088     -5.184080      7.085429
  H      -6.814938     -5.966670      6.107108
  H      -7.214084     -3.570449      5.615980
  H      -8.857758     -3.900394      5.104122
  H      -8.675971     -6.207421      3.302422
  H      -9.341175     -4.635286      2.946206
  H      -9.016601     -5.639804      0.817582
  H      -7.407450     -6.231916      1.191851
  H      -7.825731     -3.930433     -0.259642
  H      -6.382812     -4.174181      0.725894
  H      -8.926058     -2.791087      1.725688
  H      -7.460188     -1.959519      1.215825
  H      -6.145703     -2.823793      2.977199
  H      -7.644552     -2.324540      3.743341
  H      -3.793575     -0.832064      9.207365
  H      -3.376591      0.398291      7.991895
  H      -2.109713     -0.265802      9.069785
  H      -2.140883     -1.227599      6.800050
  H      -2.880385     -3.110340      8.914246
  H      -1.247755     -2.535745      8.579004
  H      -1.867630     -3.394691      6.092709
  H      -1.036332     -4.388466      7.269663
  H      -1.608408     -6.513586      7.508426
  H      -3.273289     -7.108855      7.447649
  H      -2.487759     -6.925697      9.758358
  H      -1.995031     -5.257374      9.536313
  H      -4.582675     -6.190292     10.437933
  H      -4.103910     -4.524783     10.143353
  H      -6.073734     -5.007406      8.767127
  H      -5.329401     -6.453942      8.100197
  H      -4.513684     -3.535670      7.645397
  H      -5.188616     -4.655750      6.485499
  N      -4.657304     -2.900993      4.918029
  N      -5.089189     -1.957831      5.560347
  H      -4.307620     -1.445362      6.060100
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.923446508163
  N      -3.346016     -3.814308      2.392044
  C      -3.389084     -4.778254      1.283000
  C      -2.904277     -6.123733      1.784938
  N      -3.712071     -6.475500      2.974672
  C      -4.995871     -7.123470      2.611790
  C      -6.045307     -6.665543      3.605336
  N      -6.034153     -5.190432      3.631151
  Mo     -4.225119     -4.463712      4.046731
  N      -3.133714     -5.382964      5.426817
  C      -2.163668     -6.331472      4.862181
  C      -2.934412     -7.279940      3.954904
  H      -1.656719     -6.915075      5.640241
  H      -1.374204     -5.807371      4.292583
  H      -3.646283     -7.846881      4.569975
  H      -2.274845     -7.992275      3.431579
  H      -7.030605     -7.056824      3.330089
  H      -5.823330     -7.085096      4.603128
  H      -5.276593     -6.791004      1.603695
  H      -4.885601     -8.220494      2.596157
  H      -2.761818     -4.466809      0.444408
  H      -4.419154     -4.868032      0.894138
  H      -1.853050     -6.035270      2.092936
  H      -2.976985     -6.915318      1.019528
  C       1.422761     -1.698612      2.465255
  N       0.245771     -0.861242      2.679738
  C      -0.641686     -1.363304      3.729232
  C      -1.432902     -2.622770      3.351740
  C      -2.518877     -2.552408      2.241179
  C      -1.814068     -2.433926      0.867719
  C      -2.696263     -2.089104     -0.341517
  C      -3.621451     -0.903317     -0.062752
  C      -4.389963     -1.129410      1.237823
  C      -3.415796     -1.309272      2.401298
  C     -10.151350     -6.315797      5.865590
  N      -8.737912     -6.637896      5.677989
  C      -7.835347     -5.552544      6.066285
  C      -7.841650     -4.330990      5.146788
  C      -7.361764     -4.490807      3.678120
  C      -8.433824     -5.234952      2.850721
  C      -8.098763     -5.377865      1.361543
  C      -7.486181     -4.086930      0.778718
  C      -7.828013     -2.891660      1.665073
  C      -7.210281     -3.062254      3.057577
  C      -2.970967     -0.499256      8.419610
  N      -2.767643     -1.581148      7.450600
  C      -2.201156     -2.789371      8.079782
  C      -1.976673     -3.919521      7.068484
  C      -3.069406     -5.037035      6.885105
  C      -2.654178     -6.267940      7.723680
  C      -2.750153     -6.014292      9.233903
  C      -4.152090     -5.528545      9.673240
  C      -5.097241     -5.443090      8.476970
  C      -4.498974     -4.601441      7.346649
  H       1.957200     -1.954333      3.404516
  H       2.122759     -1.180732      1.796676
  H       1.135119     -2.642145      1.977854
  H       0.546756      0.086543      2.908818
  H      -0.071131     -1.616225      4.653418
  H      -1.337508     -0.555419      4.001458
  H      -0.735695     -3.432959      3.079606
  H      -1.936492     -2.966565      4.272092
  H      -1.202769     -3.330083      0.672899
  H      -1.092483     -1.613274      1.014965
  H      -2.040060     -1.870571     -1.198514
  H      -3.320414     -2.944557     -0.646958
  H      -4.308857     -0.753585     -0.909212
  H      -3.025612      0.021159      0.032457
  H      -5.063700     -0.284080      1.445668
  H      -5.026179     -2.026562      1.149537
  H      -3.949795     -1.346174      3.357344
  H      -2.759283     -0.424864      2.442248
  H     -10.378299     -5.893598      6.866803
  H     -10.477383     -5.583200      5.113115
  H     -10.753989     -7.223045      5.725480
  H      -8.509458     -7.454593      6.247068
  H      -8.059784     -5.181798      7.091773
  H      -6.819350     -5.971693      6.108067
  H      -7.205326     -3.570309      5.622351
  H      -8.851883     -3.890878      5.113908
  H      -8.684008     -6.199179      3.311112
  H      -9.344359     -4.624721      2.955771
  H      -9.026969     -5.630397      0.826141
  H      -7.419619     -6.228745      1.198330
  H      -7.831959     -3.925486     -0.252695
  H      -6.387561     -4.175136      0.729411
  H      -8.922759     -2.781006      1.734781
  H      -7.454002     -1.956412      1.221776
  H      -6.140342     -2.825107      2.981247
  H      -7.636470     -2.321201      3.749907
  H      -3.750013     -0.793093      9.137485
  H      -3.310858      0.405535      7.898261
  H      -2.057123     -0.254703      8.994231
  H      -2.096484     -1.266783      6.744225
  H      -2.876639     -3.096782      8.891698
  H      -1.235183     -2.542773      8.565070
  H      -1.816167     -3.443269      6.091958
  H      -1.029137     -4.427125      7.305424
  H      -1.615976     -6.549587      7.497142
  H      -3.287703     -7.125428      7.444442
  H      -2.484020     -6.945932      9.753517
  H      -1.981246     -5.281398      9.523341
  H      -4.571322     -6.195143     10.440681
  H      -4.081014     -4.533789     10.142458
  H      -6.060804     -5.002913      8.774266
  H      -5.329630     -6.455798      8.106601
  H      -4.498935     -3.544486      7.642967
  H      -5.180941     -4.664536      6.487700
  N      -4.651519     -2.908961      4.921057
  N      -5.074785     -1.963706      5.565443
  H      -4.282756     -1.454797      6.056451
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.924510733190
  N      -3.352201     -3.811500      2.395067
  C      -3.395788     -4.777481      1.287799
  C      -2.905818     -6.121154      1.790244
  N      -3.713773     -6.475586      2.979220
  C      -4.995784     -7.124942      2.612845
  C      -6.047215     -6.668681      3.604115
  N      -6.037481     -5.193404      3.631403
  Mo     -4.230162     -4.464654      4.050328
  N      -3.143790     -5.383874      5.433372
  C      -2.170741     -6.330524      4.870550
  C      -2.936819     -7.279716      3.960259
  H      -1.664293     -6.912890      5.649861
  H      -1.380810     -5.804663      4.303057
  H      -3.648999     -7.849397      4.572435
  H      -2.274215     -7.989641      3.437542
  H      -7.031730     -7.060317      3.327087
  H      -5.826627     -7.088660      4.601995
  H      -5.275221     -6.792035      1.604599
  H      -4.883559     -8.221694      2.596303
  H      -2.772613     -4.465927      0.446167
  H      -4.426970     -4.870546      0.903133
  H      -1.855118     -6.028589      2.098876
  H      -2.975131     -6.913025      1.024793
  C       1.442805     -1.757065      2.414757
  N       0.280796     -0.908521      2.664182
  C      -0.593361     -1.415193      3.722328
  C      -1.409623     -2.657973      3.342685
  C      -2.508105     -2.559901      2.248252
  C      -1.823559     -2.433873      0.865648
  C      -2.726015     -2.074063     -0.323749
  C      -3.629578     -0.877614     -0.020222
  C      -4.376462     -1.101074      1.293459
  C      -3.383528     -1.305712      2.436588
  C     -10.169364     -6.351519      5.822801
  N      -8.753879     -6.668441      5.641596
  C      -7.856600     -5.586404      6.050790
  C      -7.856593     -4.353985      5.145910
  C      -7.366856     -4.496197      3.678872
  C      -8.433435     -5.232339      2.836871
  C      -8.089357     -5.359208      1.348301
  C      -7.472804     -4.062168      0.783621
  C      -7.822173     -2.876402      1.679877
  C      -7.214277     -3.060845      3.075092
  C      -3.023971     -0.477204      8.399021
  N      -2.805661     -1.555744      7.429252
  C      -2.220856     -2.756085      8.057302
  C      -1.995705     -3.884597      7.044084
  C      -3.070506     -5.021898      6.887562
  C      -2.627536     -6.236872      7.734816
  C      -2.718342     -5.973845      9.243705
  C      -4.125086     -5.507409      9.688343
  C      -5.079133     -5.445420      8.497596
  C      -4.501527     -4.601679      7.358322
  H       1.992964     -2.032005      3.339351
  H       2.135410     -1.238781      1.738802
  H       1.133644     -2.690189      1.920576
  H       0.598466      0.031054      2.904135
  H      -0.009814     -1.690051      4.631822
  H      -1.272226     -0.601932      4.020028
  H      -0.729323     -3.477851      3.056758
  H      -1.907153     -2.998455      4.266885
  H      -1.220381     -3.331310      0.652755
  H      -1.094073     -1.619381      1.008048
  H      -2.086177     -1.861034     -1.194353
  H      -3.367592     -2.920811     -0.617122
  H      -4.331440     -0.713352     -0.852023
  H      -3.019091      0.037895      0.068405
  H      -5.032592     -0.246763      1.520207
  H      -5.028408     -1.987196      1.210415
  H      -3.898359     -1.342447      3.403119
  H      -2.712281     -0.432305      2.471713
  H     -10.404592     -5.943490      6.827953
  H     -10.491027     -5.609160      5.078047
  H     -10.769251     -7.257804      5.665709
  H      -8.527975     -7.491736      6.202153
  H      -8.090711     -5.228180      7.078517
  H      -6.840326     -6.004330      6.096496
  H      -7.223657     -3.598777      5.634763
  H      -8.866640     -3.913719      5.110945
  H      -8.686668     -6.201456      3.285132
  H      -9.344514     -4.623078      2.942828
  H      -9.014474     -5.605435      0.804663
  H      -7.409563     -6.208499      1.179682
  H      -7.810365     -3.890196     -0.248794
  H      -6.373962     -4.149837      0.742291
  H      -8.917523     -2.767691      1.742596
  H      -7.445983     -1.936037      1.249248
  H      -6.144290     -2.821488      3.008974
  H      -7.646319     -2.327819      3.772254
  H      -3.798364     -0.781389      9.117654
  H      -3.376387      0.423010      7.878100
  H      -2.113373     -0.220006      8.973336
  H      -2.138410     -1.229428      6.724152
  H      -2.886870     -3.068510      8.875039
  H      -1.253416     -2.499246      8.534080
  H      -1.869132     -3.406203      6.063555
  H      -1.033141     -4.373735      7.258462
  H      -1.585813     -6.501292      7.503542
  H      -3.247223     -7.108043      7.467043
  H      -2.434774     -6.897990      9.767489
  H      -1.959028     -5.227575      9.523896
  H      -4.528734     -6.175130     10.463115
  H      -4.067155     -4.508182     10.149807
  H      -6.047605     -5.018712      8.798587
  H      -5.297751     -6.464145      8.135393
  H      -4.511164     -3.543358      7.649859
  H      -5.189558     -4.677022      6.505370
  N      -4.661015     -2.912550      4.927331
  N      -5.090107     -1.969640      5.571531
  H      -4.312407     -1.491933      6.112767
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.925641836159
  N      -3.352625     -3.808342      2.393626
  C      -3.396257     -4.776361      1.288066
  C      -2.904558     -6.119263      1.791549
  N      -3.715074     -6.474942      2.978572
  C      -4.996102     -7.123767      2.607435
  C      -6.049288     -6.668191      3.596894
  N      -6.039234     -5.192699      3.626099
  Mo     -4.232528     -4.464891      4.047932
  N      -3.154903     -5.385433      5.435700
  C      -2.179806     -6.332537      4.877024
  C      -2.941432     -7.280190      3.961413
  H      -1.678253     -6.915783      5.658835
  H      -1.385909     -5.807154      4.314409
  H      -3.655952     -7.851824      4.569034
  H      -2.276181     -7.988608      3.440056
  H      -7.033581     -7.058970      3.318440
  H      -5.830226     -7.089197      4.594630
  H      -5.273510     -6.789306      1.599220
  H      -4.883204     -8.220356      2.589217
  H      -2.774879     -4.465812      0.444662
  H      -4.427874     -4.870832      0.905370
  H      -1.854662     -6.024713      2.102256
  H      -2.970878     -6.911222      1.025904
  C       1.468932     -1.814603      2.364695
  N       0.322635     -0.956495      2.651329
  C      -0.538277     -1.471818      3.715762
  C      -1.379285     -2.696241      3.330651
  C      -2.489588     -2.568048      2.252804
  C      -1.825122     -2.432115      0.861783
  C      -2.747776     -2.056759     -0.306667
  C      -3.628175     -0.849743      0.022481
  C      -4.352391     -1.071216      1.349318
  C      -3.341300     -1.302834      2.470991
  C     -10.165227     -6.375452      5.807926
  N      -8.748200     -6.685614      5.626780
  C      -7.856019     -5.602746      6.045081
  C      -7.858768     -4.364907      5.147602
  C      -7.369617     -4.496827      3.679550
  C      -8.436831     -5.228575      2.834079
  C      -8.093755     -5.346959      1.344561
  C      -7.476190     -4.047000      0.787768
  C      -7.827389     -2.866258      1.689985
  C      -7.220031     -3.057677      3.084658
  C      -3.103425     -0.452845      8.379533
  N      -2.868134     -1.527500      7.408979
  C      -2.264112     -2.719202      8.036564
  C      -2.030200     -3.844070      7.020904
  C      -3.077602     -5.008469      6.886599
  C      -2.599033     -6.204464      7.740997
  C      -2.690967     -5.935233      9.248634
  C      -4.107837     -5.503521      9.695947
  C      -5.066948     -5.470980      8.507979
  C      -4.514240     -4.616611      7.364652
  H       2.034853     -2.110379      3.273157
  H       2.153433     -1.294262      1.682080
  H       1.138000     -2.736054      1.862838
  H       0.657059     -0.026575      2.905525
  H       0.057396     -1.771592      4.609192
  H      -1.199808     -0.654984      4.041371
  H      -0.716600     -3.525231      3.029867
  H      -1.870917     -3.034582      4.258120
  H      -1.229348     -3.329621      0.629806
  H      -1.088713     -1.623173      1.000357
  H      -2.125329     -1.849029     -1.191005
  H      -3.406851     -2.894360     -0.587106
  H      -4.344380     -0.669823     -0.793738
  H      -3.002681      0.056188      0.104398
  H      -4.989163     -0.207726      1.595821
  H      -5.021029     -1.945267      1.271728
  H      -3.836450     -1.340547      3.447655
  H      -2.654731     -0.441333      2.500847
  H     -10.403607     -5.976091      6.815792
  H     -10.488327     -5.628448      5.068451
  H     -10.761481     -7.282684      5.642749
  H      -8.520081     -7.511796      6.182150
  H      -8.094093     -5.251604      7.074315
  H      -6.838074     -6.016682      6.090806
  H      -7.227004     -3.611303      5.640619
  H      -8.869641     -3.926457      5.115505
  H      -8.690541     -6.200055      3.276878
  H      -9.347412     -4.619286      2.944038
  H      -9.019583     -5.588781      0.800126
  H      -7.415003     -6.195878      1.170097
  H      -7.811465     -3.869694     -0.244462
  H      -6.377387     -4.134775      0.748553
  H      -8.922903     -2.759196      1.752326
  H      -7.451986     -1.923005      1.264822
  H      -6.150533     -2.816457      3.020345
  H      -7.653117     -2.329286      3.785945
  H      -3.872666     -0.768549      9.098708
  H      -3.469435      0.442145      7.859047
  H      -2.196824     -0.181858      8.953740
  H      -2.204955     -1.188435      6.705284
  H      -2.922354     -3.039718      8.857402
  H      -1.298024     -2.449342      8.508511
  H      -1.939727     -3.362407      6.038279
  H      -1.050520     -4.307885      7.213071
  H      -1.551444     -6.442053      7.506883
  H      -3.196188     -7.093792      7.481784
  H      -2.381910     -6.849256      9.775764
  H      -1.949914     -5.168528      9.522452
  H      -4.491560     -6.178285     10.474715
  H      -4.074432     -4.501081     10.152857
  H      -6.045065     -5.068187      8.810847
  H      -5.260356     -6.496214      8.149972
  H      -4.542845     -3.558654      7.656270
  H      -5.205337     -4.706080      6.515733
  N      -4.666025     -2.914890      4.927717
  N      -5.098401     -1.973054      5.571013
  H      -4.335575     -1.531748      6.163518
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.926464235366
  N      -3.355153     -3.803812      2.389905
  C      -3.397800     -4.776420      1.288154
  C      -2.900347     -6.116239      1.794875
  N      -3.711988     -6.472990      2.980964
  C      -4.991128     -7.124267      2.606981
  C      -6.046714     -6.669406      3.594236
  N      -6.039264     -5.193645      3.622832
  Mo     -4.234448     -4.462653      4.044700
  N      -3.163278     -5.380255      5.438551
  C      -2.184504     -6.326857      4.885258
  C      -2.939877     -7.276204      3.966411
  H      -1.686017     -6.908414      5.670260
  H      -1.388173     -5.801108      4.326223
  H      -3.655320     -7.850170      4.570743
  H      -2.270719     -7.982658      3.447447
  H      -7.030176     -7.061496      3.315059
  H      -5.828203     -7.089383      4.592470
  H      -5.267486     -6.790859      1.598192
  H      -4.875669     -8.220548      2.589337
  H      -2.780477     -4.467056      0.441272
  H      -4.430283     -4.875790      0.909512
  H      -1.851358     -6.016375      2.107005
  H      -2.962034     -6.909830      1.030501
  C       1.489354     -1.869779      2.300400
  N       0.360352     -1.001973      2.624044
  C      -0.485620     -1.523200      3.697330
  C      -1.351776     -2.730061      3.312211
  C      -2.475242     -2.574306      2.252693
  C      -1.833846     -2.428612      0.852394
  C      -2.779425     -2.040440     -0.292853
  C      -3.637512     -0.824550      0.062015
  C      -4.335567     -1.044274      1.403286
  C      -3.304263     -1.299963      2.500949
  C     -10.168591     -6.401839      5.786170
  N      -8.749857     -6.705698      5.607431
  C      -7.863141     -5.622346      6.036144
  C      -7.865536     -4.379392      5.145644
  C      -7.371938     -4.501297      3.678323
  C      -8.435444     -5.231164      2.826184
  C      -8.087746     -5.341224      1.337058
  C      -7.469852     -4.037472      0.789406
  C      -7.828093     -2.861907      1.695570
  C      -7.225982     -3.058551      3.091860
  C      -3.150771     -0.440057      8.404150
  N      -2.904879     -1.500998      7.420783
  C      -2.287723     -2.694032      8.033765
  C      -2.056637     -3.807331      7.004137
  C      -3.084512     -4.989461      6.886423
  C      -2.583195     -6.170611      7.747981
  C      -2.680317     -5.897399      9.254515
  C      -4.104614     -5.488802      9.699830
  C      -5.063794     -5.475601      8.511396
  C      -4.524701     -4.614417      7.366998
  H       2.071567     -2.185014      3.191805
  H       2.164860     -1.348438      1.609610
  H       1.135848     -2.779905      1.793347
  H       0.712456     -0.081522      2.888544
  H       0.122929     -1.845251      4.573942
  H      -1.128564     -0.702455      4.049281
  H      -0.707291     -3.568265      2.997490
  H      -1.835660     -3.064410      4.245068
  H      -1.244975     -3.325348      0.601072
  H      -1.091357     -1.624194      0.984647
  H      -2.177211     -1.837532     -1.192145
  H      -3.454661     -2.870269     -0.557481
  H      -4.369673     -0.631215     -0.736823
  H      -2.998811      0.072922      0.134313
  H      -4.953482     -0.172947      1.669543
  H      -5.019197     -1.907426      1.333976
  H      -3.777252     -1.338693      3.488511
  H      -2.604015     -0.449411      2.522496
  H     -10.411556     -6.010992      6.796249
  H     -10.491760     -5.650226      5.051422
  H     -10.761199     -7.309788      5.612103
  H      -8.520632     -7.534616      6.158248
  H      -8.107368     -5.277708      7.066105
  H      -6.844040     -6.033042      6.084530
  H      -7.236658     -3.627277      5.644778
  H      -8.877144     -3.942786      5.112899
  H      -8.689243     -6.205262      3.263059
  H      -9.347133     -4.623609      2.936575
  H      -9.011787     -5.580947      0.788649
  H      -7.407613     -6.188459      1.159850
  H      -7.799929     -3.856052     -0.243764
  H      -6.370751     -4.123131      0.755816
  H      -8.924161     -2.758195      1.753535
  H      -7.453516     -1.915429      1.276667
  H      -6.157233     -2.813504      3.033118
  H      -7.664126     -2.335322      3.795264
  H      -3.916176     -0.771079      9.120518
  H      -3.525749      0.457216      7.894145
  H      -2.246586     -0.166589      8.980853
  H      -2.244720     -1.144795      6.722236
  H      -2.937801     -3.025742      8.856534
  H      -1.319816     -2.422449      8.500511
  H      -2.002190     -3.315746      6.023949
  H      -1.063813     -4.254276      7.166723
  H      -1.531197     -6.388961      7.514648
  H      -3.163248     -7.072538      7.493470
  H      -2.356321     -6.804723      9.784260
  H      -1.952161     -5.117900      9.526651
  H      -4.477066     -6.167884     10.480290
  H      -4.088717     -4.484539     10.153693
  H      -6.048514     -5.088517      8.813451
  H      -5.239991     -6.504679      8.155599
  H      -4.564297     -3.556995      7.659505
  H      -5.216154     -4.711255      6.519327
  N      -4.674281     -2.914766      4.925303
  N      -5.113400     -1.975114      5.566854
  H      -4.369022     -1.562630      6.203857
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.927334735044
  N      -3.357089     -3.800448      2.385230
  C      -3.401684     -4.776864      1.287065
  C      -2.899741     -6.114507      1.795891
  N      -3.710583     -6.471682      2.982643
  C      -4.989657     -7.123440      2.608463
  C      -6.045275     -6.667444      3.595304
  N      -6.037941     -5.191469      3.623315
  Mo     -4.233300     -4.460636      4.041895
  N      -3.167886     -5.377943      5.439744
  C      -2.186856     -6.323824      4.889487
  C      -2.938637     -7.273967      3.968630
  H      -1.689971     -6.904280      5.676310
  H      -1.389079     -5.797642      4.332691
  H      -3.654214     -7.849874      4.570953
  H      -2.267277     -7.978884      3.450445
  H      -7.029038     -7.058995      3.316717
  H      -5.826520     -7.086970      4.593595
  H      -5.266469     -6.790935      1.599574
  H      -4.873369     -8.219565      2.591472
  H      -2.789122     -4.468992      0.436000
  H      -4.435721     -4.879421      0.914142
  H      -1.850941     -6.010975      2.107527
  H      -2.959327     -6.909319      1.032613
  C       1.507131     -1.914464      2.247132
  N       0.391883     -1.041926      2.604034
  C      -0.440796     -1.572192      3.682833
  C      -1.327091     -2.763432      3.295335
  C      -2.460303     -2.582587      2.250851
  C      -1.838329     -2.431449      0.843008
  C      -2.802741     -2.031898     -0.281978
  C      -3.638594     -0.806461      0.093075
  C      -4.314436     -1.021911      1.446492
  C      -3.267119     -1.299305      2.523420
  C     -10.174998     -6.408804      5.771241
  N      -8.755411     -6.711016      5.596073
  C      -7.871190     -5.628780      6.032613
  C      -7.869112     -4.382792      5.146154
  C      -7.371341     -4.499402      3.679924
  C      -8.432822     -5.226998      2.822868
  C      -8.081043     -5.332741      1.334278
  C      -7.460732     -4.027591      0.792549
  C      -7.823206     -2.854644      1.700311
  C      -7.226120     -3.054744      3.098387
  C      -3.234616     -0.437339      8.421468
  N      -2.970476     -1.484485      7.427598
  C      -2.323849     -2.669193      8.026960
  C      -2.086965     -3.770393      6.985347
  C      -3.086661     -4.976333      6.884887
  C      -2.553881     -6.140167      7.750675
  C      -2.653285     -5.864561      9.256575
  C      -4.085261     -5.486671      9.704483
  C      -5.048021     -5.497857      8.518725
  C      -4.531191     -4.627374      7.371374
  H       2.103385     -2.247185      3.122698
  H       2.173819     -1.389237      1.550734
  H       1.136150     -2.814140      1.734022
  H       0.757246     -0.130016      2.879768
  H       0.178111     -1.914573      4.544155
  H      -1.068486     -0.750197      4.058553
  H      -0.698059     -3.608875      2.968649
  H      -1.804863     -3.094999      4.232169
  H      -1.257929     -3.329218      0.576301
  H      -1.088829     -1.632497      0.968507
  H      -2.218262     -1.835421     -1.194248
  H      -3.493100     -2.854050     -0.531147
  H      -4.383648     -0.601032     -0.690679
  H      -2.986949      0.082364      0.155619
  H      -4.913950     -0.142661      1.728354
  H      -5.012352     -1.874260      1.385441
  H      -3.721162     -1.337529      3.519759
  H      -2.553909     -0.459594      2.536787
  H     -10.421713     -6.023263      6.782421
  H     -10.495910     -5.653528      5.039293
  H     -10.766549     -7.316112      5.590441
  H      -8.527708     -7.541893      6.144595
  H      -8.120972     -5.287410      7.062268
  H      -6.852230     -6.039129      6.085106
  H      -7.240817     -3.633009      5.649802
  H      -8.880053     -3.944899      5.111681
  H      -8.688638     -6.202166      3.256012
  H      -9.344314     -4.619008      2.932491
  H      -9.003805     -5.570077      0.782664
  H      -7.400973     -6.179791      1.156162
  H      -7.785952     -3.843600     -0.241690
  H      -6.361574     -4.113343      0.763999
  H      -8.919563     -2.751882      1.754094
  H      -7.447722     -1.906662      1.285456
  H      -6.157662     -2.808514      3.044120
  H      -7.667387     -2.334122      3.802409
  H      -3.989202     -0.790039      9.138950
  H      -3.630734      0.456098      7.920857
  H      -2.333683     -0.149525      8.996087
  H      -2.321000     -1.106014      6.730191
  H      -2.959151     -3.017443      8.854279
  H      -1.355922     -2.383600      8.484700
  H      -2.072356     -3.271245      6.007742
  H      -1.078962     -4.192164      7.119267
  H      -1.497486     -6.333313      7.514711
  H      -3.112458     -7.057087      7.501809
  H      -2.308201     -6.763456      9.787378
  H      -1.941558     -5.068961      9.525391
  H      -4.440356     -6.171798     10.487711
  H      -4.090649     -4.480975     10.155409
  H      -6.040074     -5.131920      8.823188
  H      -5.202509     -6.531355      8.165729
  H      -4.588035     -3.570661      7.664107
  H      -5.224322     -4.736679      6.526724
  N      -4.675014     -2.914160      4.924213
  N      -5.115934     -1.975751      5.565741
  H      -4.388633     -1.595712      6.244449
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.928183041653
  N      -3.353935     -3.797624      2.383618
  C      -3.395047     -4.776683      1.287601
  C      -2.893287     -6.113444      1.799479
  N      -3.709613     -6.471552      2.982332
  C      -4.987528     -7.121850      2.601224
  C      -6.045464     -6.667944      3.586623
  N      -6.037987     -5.192071      3.618811
  Mo     -4.234028     -4.461830      4.037916
  N      -3.178151     -5.379817      5.441721
  C      -2.196569     -6.328827      4.898071
  C      -2.943944     -7.276069      3.971079
  H      -1.707988     -6.911276      5.688611
  H      -1.392110     -5.805515      4.347971
  H      -3.663626     -7.852789      4.567733
  H      -2.270309     -7.980638      3.455414
  H      -7.028957     -7.058102      3.305323
  H      -5.828627     -7.090221      4.584136
  H      -5.261495     -6.786053      1.592733
  H      -4.870684     -8.217806      2.581011
  H      -2.781396     -4.470305      0.436574
  H      -4.428308     -4.880357      0.913343
  H      -1.846078     -6.008158      2.116036
  H      -2.948129     -6.908440      1.036012
  C       1.527138     -1.960324      2.192551
  N       0.428206     -1.082584      2.585376
  C      -0.390464     -1.622340      3.669827
  C      -1.298036     -2.797233      3.281275
  C      -2.442266     -2.589843      2.254536
  C      -1.842139     -2.427397      0.839155
  C      -2.828600     -2.016229     -0.261563
  C      -3.640821     -0.782390      0.137378
  C      -4.291603     -0.997072      1.503242
  C      -3.227270     -1.299822      2.556390
  C     -10.174890     -6.423763      5.762258
  N      -8.754846     -6.723340      5.585824
  C      -7.872470     -5.641726      6.027620
  C      -7.870731     -4.392127      5.146009
  C      -7.372447     -4.501265      3.679514
  C      -8.433008     -5.226535      2.818871
  C      -8.080744     -5.324980      1.329716
  C      -7.460028     -4.017183      0.794811
  C      -7.826539     -2.848738      1.706543
  C      -7.230958     -3.053755      3.104646
  C      -3.298525     -0.419654      8.417363
  N      -3.021124     -1.458588      7.417999
  C      -2.361287     -2.639827      8.010967
  C      -2.122646     -3.734232      6.961906
  C      -3.094390     -4.962898      6.883120
  C      -2.529932     -6.106116      7.755838
  C      -2.634451     -5.826015      9.260478
  C      -4.075119     -5.482315      9.708423
  C      -5.038743     -5.519037      8.523568
  C      -4.542734     -4.638646      7.375068
  H       2.138591     -2.311652      3.050136
  H       2.183917     -1.431494      1.489483
  H       1.136402     -2.848547      1.674296
  H       0.808790     -0.180491      2.872597
  H       0.239022     -1.985654      4.514585
  H      -1.001683     -0.799576      4.070106
  H      -0.685341     -3.649504      2.941188
  H      -1.767691     -3.126506      4.222811
  H      -1.268169     -3.323377      0.553420
  H      -1.087795     -1.632153      0.958636
  H      -2.265692     -1.824849     -1.188316
  H      -3.533972     -2.830925     -0.492811
  H      -4.399917     -0.563167     -0.628967
  H      -2.976381      0.097515      0.190367
  H      -4.871199     -0.110683      1.803814
  H      -5.004112     -1.837732      1.449338
  H      -3.660795     -1.341822      3.561576
  H      -2.502130     -0.470507      2.563318
  H     -10.422242     -6.044101      6.775480
  H     -10.496436     -5.664728      5.034508
  H     -10.765400     -7.330682      5.576273
  H      -8.526332     -7.556304      6.130844
  H      -8.124408     -5.304516      7.058091
  H      -6.852949     -6.050657      6.080251
  H      -7.242836     -3.644067      5.652943
  H      -8.881822     -3.954558      5.113128
  H      -8.688421     -6.203767      3.247400
  H      -9.344872     -4.619543      2.930966
  H      -9.003548     -5.559143      0.776783
  H      -7.400834     -6.171172      1.147281
  H      -7.781932     -3.829525     -0.239788
  H      -6.360770     -4.101907      0.769836
  H      -8.923210     -2.748677      1.758813
  H      -7.452658     -1.898046      1.296320
  H      -6.163223     -2.805073      3.052684
  H      -7.674433     -2.337289      3.811434
  H      -4.048990     -0.784350      9.133077
  H      -3.704422      0.471702      7.921009
  H      -2.401125     -0.124531      8.993471
  H      -2.374782     -1.067216      6.724412
  H      -2.990239     -2.995501      8.839783
  H      -1.393738     -2.347891      8.464818
  H      -2.148229     -3.233363      5.985552
  H      -1.101453     -4.131459      7.067737
  H      -1.469232     -6.272622      7.518377
  H      -3.064830     -7.038865      7.513961
  H      -2.266825     -6.714120      9.794309
  H      -1.942026     -5.012474      9.525763
  H      -4.412775     -6.174230     10.493349
  H      -4.104633     -4.475927     10.156905
  H      -6.038550     -5.175466      8.828866
  H      -5.169764     -6.556448      8.172620
  H      -4.615651     -3.583682      7.671061
  H      -5.236781     -4.757234      6.532649
  N      -4.680304     -2.919259      4.925442
  N      -5.125099     -1.983303      5.566903
  H      -4.414184     -1.628410      6.280831
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.928829022921
  N      -3.350278     -3.796016      2.380809
  C      -3.388057     -4.779156      1.288153
  C      -2.886379     -6.114476      1.804338
  N      -3.707645     -6.472344      2.984038
  C      -4.984635     -7.121767      2.597536
  C      -6.044781     -6.668112      3.581075
  N      -6.037225     -5.192292      3.614675
  Mo     -4.234036     -4.462469      4.033239
  N      -3.187489     -5.379983      5.443666
  C      -2.204733     -6.331743      4.907277
  C      -2.947528     -7.277726      3.975858
  H      -1.723377     -6.914696      5.701868
  H      -1.394516     -5.811205      4.362803
  H      -3.670684     -7.854892      4.567881
  H      -2.271552     -7.982240      3.463227
  H      -7.028086     -7.057290      3.297999
  H      -5.829536     -7.091297      4.578520
  H      -5.256115     -6.784469      1.588961
  H      -4.867260     -8.217584      2.576000
  H      -2.773675     -4.475300      0.436580
  H      -4.420686     -4.884491      0.913122
  H      -1.840655     -6.007166      2.125266
  H      -2.936780     -6.910433      1.041543
  C       1.544456     -2.002087      2.134409
  N       0.461581     -1.120622      2.561753
  C      -0.342498     -1.669305      3.652311
  C      -1.270136     -2.828952      3.264862
  C      -2.425364     -2.597256      2.256078
  C      -1.847498     -2.422601      0.833581
  C      -2.856241     -2.001569     -0.242185
  C      -3.646137     -0.760906      0.180038
  C      -4.271056     -0.975977      1.557976
  C      -3.190041     -1.302395      2.586809
  C     -10.174838     -6.433709      5.753363
  N      -8.754182     -6.730676      5.576943
  C      -7.874124     -5.648724      6.022371
  C      -7.872003     -4.397209      5.143272
  C      -7.372322     -4.501858      3.677097
  C      -8.431908     -5.225449      2.813356
  C      -8.078393     -5.319052      1.323983
  C      -7.456279     -4.009762      0.794143
  C      -7.826150     -2.844223      1.707994
  C      -7.232739     -3.052628      3.106566
  C      -3.361095     -0.410739      8.430926
  N      -3.072316     -1.437051      7.421380
  C      -2.395279     -2.615411      8.001243
  C      -2.158264     -3.699219      6.940161
  C      -3.102098     -4.948960      6.881531
  C      -2.507883     -6.072391      7.759733
  C      -2.617473     -5.789912      9.263498
  C      -4.065514     -5.478897      9.711857
  C      -5.029486     -5.538765      8.527925
  C      -4.553542     -4.648489      7.378981
  H       2.171098     -2.370032      2.973810
  H       2.190476     -1.469548      1.424190
  H       1.135105     -2.879780      1.612691
  H       0.856485     -0.227811      2.858518
  H       0.297408     -2.051679      4.480480
  H      -0.937501     -0.846266      4.075687
  H      -0.673222     -3.687347      2.912112
  H      -1.730882     -3.155602      4.211726
  H      -1.278849     -3.315698      0.529024
  H      -1.089614     -1.629873      0.946756
  H      -2.315863     -1.814217     -1.183015
  H      -3.574718     -2.809931     -0.454917
  H      -4.419268     -0.529235     -0.568399
  H      -2.970608      0.111047      0.222749
  H      -4.831535     -0.083722      1.876866
  H      -4.996596     -1.805902      1.511706
  H      -3.603058     -1.349390      3.600297
  H      -2.454609     -0.482373      2.587119
  H     -10.423396     -6.058081      6.767765
  H     -10.496851     -5.672382      5.028241
  H     -10.764024     -7.340700      5.563654
  H      -8.524900     -7.564534      6.120306
  H      -8.128875     -5.313682      7.052818
  H      -6.854082     -6.056081      6.076542
  H      -7.244552     -3.650139      5.652462
  H      -8.883075     -3.959694      5.110495
  H      -8.687919     -6.203891      3.238571
  H      -9.343803     -4.618682      2.926437
  H      -9.001068     -5.550406      0.769634
  H      -7.399005     -6.165022      1.138891
  H      -7.774609     -3.819681     -0.241099
  H      -6.356968     -4.094228      0.772958
  H      -8.923056     -2.745852      1.758271
  H      -7.452993     -1.891736      1.301150
  H      -6.165342     -2.802937      3.056751
  H      -7.677717     -2.338659      3.814838
  H      -4.104346     -0.791079      9.145966
  H      -3.779789      0.479569      7.943498
  H      -2.465893     -0.108917      9.006787
  H      -2.432503     -1.029104      6.731011
  H      -3.014210     -2.981959      8.832672
  H      -1.426637     -2.317823      8.448491
  H      -2.226735     -3.194397      5.968030
  H      -1.125150     -4.072190      7.013461
  H      -1.443714     -6.213082      7.520672
  H      -3.019773     -7.019369      7.523490
  H      -2.229066     -6.668134      9.798977
  H      -1.943520     -4.960411      9.526579
  H      -4.386566     -6.177440     10.497837
  H      -4.117723     -4.472745     10.158808
  H      -6.036091     -5.216699      8.834431
  H      -5.138325     -6.579104      8.178084
  H      -4.641367     -3.595512      7.678600
  H      -5.248502     -4.775390      6.538748
  N      -4.684933     -2.922542      4.923538
  N      -5.134599     -1.988418      5.563607
  H      -4.440886     -1.652435      6.306037
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.929728615202
  N      -3.343326     -3.802181      2.375991
  C      -3.376337     -4.787191      1.285108
  C      -2.881560     -6.123225      1.807630
  N      -3.709711     -6.477600      2.983917
  C      -4.986789     -7.123229      2.591794
  C      -6.047293     -6.670761      3.574806
  N      -6.036056     -5.195836      3.613755
  Mo     -4.232130     -4.466117      4.026715
  N      -3.189897     -5.381583      5.442520
  C      -2.213211     -6.343711      4.913110
  C      -2.958132     -7.285649      3.979653
  H      -1.742837     -6.930195      5.711743
  H      -1.393812     -5.832789      4.373183
  H      -3.687120     -7.858268      4.568995
  H      -2.284164     -7.994669      3.470561
  H      -7.030996     -7.056846      3.288743
  H      -5.834616     -7.098218      4.571010
  H      -5.255058     -6.782002      1.583731
  H      -4.871459     -8.219164      2.567056
  H      -2.755716     -4.486671      0.436489
  H      -4.406795     -4.890219      0.903581
  H      -1.837352     -6.018236      2.134268
  H      -2.929794     -6.920437      1.045969
  C       1.555100     -2.011738      2.116141
  N       0.474461     -1.135898      2.560167
  C      -0.323060     -1.696970      3.648618
  C      -1.254957     -2.851223      3.255577
  C      -2.415051     -2.607089      2.254111
  C      -1.847714     -2.424262      0.828833
  C      -2.867909     -1.999716     -0.234093
  C      -3.648881     -0.757190      0.199686
  C      -4.261509     -0.973571      1.583010
  C      -3.172853     -1.312052      2.600020
  C     -10.201455     -6.407208      5.736006
  N      -8.785087     -6.724661      5.560700
  C      -7.889956     -5.659268      6.016417
  C      -7.870029     -4.401588      5.146282
  C      -7.369831     -4.502160      3.680012
  C      -8.431199     -5.219664      2.813289
  C      -8.077114     -5.308736      1.323574
  C      -7.449888     -3.999688      0.799216
  C      -7.819226     -2.836481      1.716103
  C      -7.228157     -3.050899      3.114861
  C      -3.420346     -0.398499      8.430762
  N      -3.117254     -1.416837      7.417087
  C      -2.427872     -2.591766      7.991230
  C      -2.183474     -3.668195      6.923830
  C      -3.098955     -4.939625      6.878045
  C      -2.470860     -6.044370      7.755645
  C      -2.575663     -5.758769      9.259106
  C      -4.028369     -5.485764      9.717191
  C      -4.998402     -5.571230      8.539559
  C      -4.551911     -4.669448      7.388141
  H       2.188646     -2.387401      2.946924
  H       2.195075     -1.471611      1.406189
  H       1.142627     -2.884624      1.588897
  H       0.870179     -0.246653      2.866497
  H       0.321025     -2.088282      4.469448
  H      -0.915999     -0.878529      4.083630
  H      -0.663175     -3.709548      2.894701
  H      -1.712015     -3.179604      4.203400
  H      -1.280642     -3.314925      0.514382
  H      -1.090239     -1.630880      0.939295
  H      -2.338834     -1.812517     -1.181349
  H      -3.590625     -2.806665     -0.438826
  H      -4.428346     -0.520090     -0.540383
  H      -2.969174      0.111705      0.238205
  H      -4.812627     -0.078959      1.911317
  H      -4.993024     -1.798113      1.539443
  H      -3.577720     -1.365364      3.616404
  H      -2.434454     -0.494774      2.600103
  H     -10.447027     -6.036489      6.752968
  H     -10.509578     -5.634721      5.016663
  H     -10.804145     -7.303217      5.536827
  H      -8.570393     -7.566449      6.097626
  H      -8.142209     -5.328354      7.048887
  H      -6.875745     -6.081153      6.069361
  H      -7.234566     -3.665216      5.661679
  H      -8.875927     -3.952175      5.115202
  H      -8.690253     -6.198753      3.235079
  H      -9.341393     -4.610623      2.928069
  H      -9.000426     -5.534186      0.767809
  H      -7.400763     -6.156396      1.135422
  H      -7.764664     -3.805734     -0.236398
  H      -6.350713     -4.087028      0.781126
  H      -8.916051     -2.736348      1.764906
  H      -7.444028     -1.883265      1.312909
  H      -6.160613     -2.801941      3.067686
  H      -7.673554     -2.339312      3.825237
  H      -4.159403     -0.792320      9.142696
  H      -3.849724      0.488461      7.946657
  H      -2.529413     -0.088535      9.008213
  H      -2.481856     -0.998812      6.728104
  H      -3.042672     -2.967097      8.821615
  H      -1.462119     -2.286137      8.438370
  H      -2.283310     -3.164098      5.954245
  H      -1.140406     -4.015811      6.977837
  H      -1.405856     -6.160980      7.506937
  H      -2.962559     -7.004062      7.528293
  H      -2.159549     -6.624001      9.794920
  H      -1.922453     -4.910326      9.514108
  H      -4.325641     -6.192278     10.505359
  H      -4.103687     -4.481081     10.164193
  H      -6.010861     -5.274858      8.852804
  H      -5.082282     -6.613895      8.190504
  H      -4.659219     -3.619754      7.693276
  H      -5.250408     -4.807072      6.552873
  N      -4.682065     -2.926805      4.919694
  N      -5.123332     -1.990739      5.560177
  H      -4.443080     -1.695114      6.342135
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.930494159220
  N      -3.340382     -3.805156      2.357641
  C      -3.371587     -4.796962      1.273131
  C      -2.877883     -6.130446      1.805466
  N      -3.708703     -6.479429      2.981710
  C      -4.986585     -7.122915      2.588358
  C      -6.046730     -6.667911      3.570394
  N      -6.033264     -5.193375      3.610321
  Mo     -4.228815     -4.461844      4.010723
  N      -3.189391     -5.373508      5.434241
  C      -2.216413     -6.343188      4.911536
  C      -2.962046     -7.286044      3.980646
  H      -1.751336     -6.928963      5.713675
  H      -1.391924     -5.839461      4.372428
  H      -3.693983     -7.854683      4.570209
  H      -2.289096     -7.998863      3.475445
  H      -7.031089     -7.051929      3.283269
  H      -5.835357     -7.096700      4.566348
  H      -5.253394     -6.782156      1.579784
  H      -4.872977     -8.219073      2.564823
  H      -2.750537     -4.501950      0.422825
  H      -4.401926     -4.902286      0.891984
  H      -1.834645     -6.023521      2.134585
  H      -2.923749     -6.931634      1.047758
  C       1.563309     -2.012505      2.108216
  N       0.479810     -1.148064      2.566904
  C      -0.312627     -1.726885      3.648912
  C      -1.244821     -2.876016      3.243145
  C      -2.401615     -2.618522      2.239751
  C      -1.833711     -2.434694      0.815348
  C      -2.855712     -2.006050     -0.243922
  C      -3.628179     -0.758700      0.191963
  C      -4.237729     -0.969536      1.577668
  C      -3.148537     -1.318510      2.590578
  C     -10.203394     -6.392812      5.746814
  N      -8.791141     -6.721689      5.559908
  C      -7.883501     -5.667965      6.019233
  C      -7.858435     -4.403879      5.158183
  C      -7.366718     -4.498167      3.688767
  C      -8.433409     -5.211885      2.825093
  C      -8.088244     -5.294618      1.332853
  C      -7.464237     -3.983442      0.810164
  C      -7.829606     -2.824431      1.733818
  C      -7.230795     -3.044115      3.128612
  C      -3.508672     -0.421093      8.451554
  N      -3.161593     -1.416681      7.429432
  C      -2.454141     -2.585186      7.994991
  C      -2.197679     -3.645936      6.914936
  C      -3.095818     -4.928384      6.869387
  C      -2.451579     -6.023007      7.747102
  C      -2.552929     -5.734366      9.250234
  C      -4.007315     -5.479169      9.713095
  C      -4.979961     -5.580133      8.538742
  C      -4.549938     -4.674544      7.383723
  H       2.201546     -2.395987      2.931783
  H       2.198236     -1.460140      1.403164
  H       1.153203     -2.880379      1.570879
  H       0.871009     -0.261450      2.886311
  H       0.333542     -2.127848      4.463421
  H      -0.907050     -0.915925      4.095777
  H      -0.655934     -3.734353      2.878145
  H      -1.705158     -3.205409      4.189126
  H      -1.270059     -3.326640      0.498571
  H      -1.074119     -1.643442      0.925644
  H      -2.329730     -1.822200     -1.193554
  H      -3.582788     -2.810036     -0.445220
  H      -4.408626     -0.517353     -0.545659
  H      -2.942724      0.105796      0.227228
  H      -4.779190     -0.070011      1.908398
  H      -4.976795     -1.787188      1.536064
  H      -3.550871     -1.371062      3.607801
  H      -2.403673     -0.507152      2.589569
  H     -10.439655     -6.030231      6.768912
  H     -10.508466     -5.610248      5.037171
  H     -10.815639     -7.281065      5.542120
  H      -8.581841     -7.570545      6.087543
  H      -8.127463     -5.342941      7.055641
  H      -6.872611     -6.098617      6.063069
  H      -7.214632     -3.675419      5.675486
  H      -8.861347     -3.947308      5.136231
  H      -8.690738     -6.192467      3.244121
  H      -9.342563     -4.602802      2.947739
  H      -9.014979     -5.517609      0.781785
  H      -7.413011     -6.141401      1.137044
  H      -7.784330     -3.785603     -0.223096
  H      -6.365195     -4.070274      0.786202
  H      -8.926252     -2.725294      1.788549
  H      -7.457364     -1.869233      1.332522
  H      -6.164376     -2.792668      3.077221
  H      -7.674353     -2.336683      3.844230
  H      -4.250592     -0.844966      9.142881
  H      -3.951472      0.461606      7.971965
  H      -2.636189     -0.098052      9.048808
  H      -2.526842     -0.973541      6.755158
  H      -3.067583     -2.976615      8.818573
  H      -1.494820     -2.270440      8.448400
  H      -2.316735     -3.135942      5.950464
  H      -1.148283     -3.975598      6.956289
  H      -1.386925     -6.129939      7.492400
  H      -2.935573     -6.987896      7.525722
  H      -2.123540     -6.592772      9.786564
  H      -1.909968     -4.876824      9.500579
  H      -4.292510     -6.188051     10.503549
  H      -4.094134     -4.474710     10.158485
  H      -5.995537     -5.297968      8.855059
  H      -5.048439     -6.624471      8.192416
  H      -4.669476     -3.625901      7.688698
  H      -5.248406     -4.820959      6.549968
  N      -4.678332     -2.920899      4.902648
  N      -5.108285     -1.982283      5.544854
  H      -4.444472     -1.722484      6.365873
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.931145580766
  N      -3.341020     -3.808189      2.346692
  C      -3.373343     -4.800367      1.263098
  C      -2.884128     -6.135187      1.799004
  N      -3.715087     -6.480084      2.976601
  C      -4.995081     -7.118465      2.582613
  C      -6.053007     -6.665396      3.566526
  N      -6.033319     -5.191275      3.616069
  Mo     -4.226256     -4.460189      4.003383
  N      -3.180806     -5.371971      5.426382
  C      -2.217872     -6.351626      4.902802
  C      -2.971485     -7.289677      3.974562
  H      -1.757866     -6.942243      5.704120
  H      -1.388314     -5.857091      4.362883
  H      -3.705678     -7.853401      4.566151
  H      -2.303952     -8.007183      3.468634
  H      -7.038164     -7.044184      3.274547
  H      -5.845066     -7.102316      4.559748
  H      -5.261480     -6.772397      1.575684
  H      -4.884791     -8.214946      2.554187
  H      -2.749703     -4.507786      0.413645
  H      -4.403413     -4.903040      0.879799
  H      -1.840543     -6.031144      2.127936
  H      -2.932553     -6.937659      1.042657
  C       1.553718     -1.972103      2.136711
  N       0.456483     -1.125901      2.596507
  C      -0.335977     -1.725982      3.666058
  C      -1.253681     -2.879975      3.242176
  C      -2.402590     -2.623086      2.230281
  C      -1.824434     -2.442497      0.809700
  C      -2.838408     -2.015902     -0.258480
  C      -3.618200     -0.770325      0.169519
  C      -4.236933     -0.978901      1.551593
  C      -3.153251     -1.322509      2.572234
  C     -10.223733     -6.332022      5.766292
  N      -8.815977     -6.681483      5.583729
  C      -7.894139     -5.635721      6.033489
  C      -7.854723     -4.379132      5.161391
  C      -7.364491     -4.489996      3.692403
  C      -8.432963     -5.207902      2.834607
  C      -8.083125     -5.310534      1.344938
  C      -7.450937     -4.008940      0.809229
  C      -7.817717     -2.837427      1.716741
  C      -7.226078     -3.041645      3.117074
  C      -3.564514     -0.443841      8.455735
  N      -3.175875     -1.423721      7.433403
  C      -2.463720     -2.589367      8.000643
  C      -2.190725     -3.644381      6.918876
  C      -3.081222     -4.932943      6.863487
  C      -2.424081     -6.025628      7.734075
  C      -2.515819     -5.737845      9.238013
  C      -3.969879     -5.499094      9.711460
  C      -4.948782     -5.608339      8.542898
  C      -4.535886     -4.696397      7.386193
  H       2.190346     -2.356768      2.961022
  H       2.187315     -1.404856      1.442360
  H       1.157557     -2.839184      1.587678
  H       0.832592     -0.237362      2.928372
  H       0.309199     -2.127804      4.481159
  H      -0.944123     -0.927268      4.116725
  H      -0.656606     -3.731735      2.875667
  H      -1.720440     -3.217513      4.181072
  H      -1.260332     -3.336323      0.498896
  H      -1.066368     -1.650346      0.923148
  H      -2.304054     -1.830180     -1.203126
  H      -3.560806     -2.822075     -0.467681
  H      -4.393359     -0.532777     -0.574879
  H      -2.935464      0.096229      0.208338
  H      -4.781778     -0.079295      1.876437
  H      -4.974163     -1.797869      1.507797
  H      -3.562866     -1.373418      3.586528
  H      -2.410151     -0.509362      2.573372
  H     -10.456316     -5.957432      6.784956
  H     -10.517658     -5.551806      5.049381
  H     -10.847581     -7.213771      5.568521
  H      -8.619202     -7.529119      6.118022
  H      -8.133634     -5.298966      7.067328
  H      -6.888793     -6.078718      6.080483
  H      -7.203541     -3.652836      5.673141
  H      -8.852996     -3.912612      5.136467
  H      -8.696457     -6.181862      3.264886
  H      -9.339319     -4.592677      2.947156
  H      -9.008888     -5.535754      0.793077
  H      -7.410945     -6.162748      1.162233
  H      -7.764447     -3.822892     -0.228265
  H      -6.352062     -4.100387      0.792883
  H      -8.914382     -2.734424      1.764487
  H      -7.440405     -1.888434      1.305589
  H      -6.160024     -2.789114      3.068580
  H      -7.674502     -2.327204      3.822696
  H      -4.314825     -0.890289      9.123206
  H      -4.012414      0.434686      7.973411
  H      -2.711880     -0.111798      9.075196
  H      -2.536345     -0.966577      6.772601
  H      -3.083796     -2.987630      8.815505
  H      -1.513053     -2.267608      8.465856
  H      -2.303104     -3.133962      5.953612
  H      -1.139430     -3.966018      6.969878
  H      -1.361451     -6.128263      7.469339
  H      -2.906249     -6.992359      7.517145
  H      -2.072557     -6.590711      9.771842
  H      -1.881081     -4.872602      9.482993
  H      -4.242228     -6.213008     10.501905
  H      -4.064323     -4.496889     10.160515
  H      -5.965871     -5.339413      8.865836
  H      -5.005082     -6.652893      8.195418
  H      -4.668763     -3.650507      7.694571
  H      -5.235265     -4.849440      6.554632
  N      -4.667374     -2.920547      4.904404
  N      -5.072898     -1.980159      5.556005
  H      -4.409611     -1.758862      6.404725
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.931686999115
  N      -3.338934     -3.809926      2.321894
  C      -3.367717     -4.810604      1.246515
  C      -2.880531     -6.141702      1.795062
  N      -3.714392     -6.478311      2.973237
  C      -4.995582     -7.115498      2.580169
  C      -6.052867     -6.659192      3.563845
  N      -6.031131     -5.185442      3.613169
  Mo     -4.223720     -4.450242      3.982368
  N      -3.179844     -5.357140      5.414462
  C      -2.220584     -6.344279      4.898432
  C      -2.975072     -7.284717      3.974939
  H      -1.765246     -6.933343      5.703317
  H      -1.386624     -5.857212      4.358258
  H      -3.711615     -7.843743      4.568161
  H      -2.308758     -8.006661      3.473584
  H      -7.038423     -7.036694      3.271463
  H      -5.845794     -7.096434      4.557200
  H      -5.261541     -6.771229      1.572546
  H      -4.886683     -8.212229      2.554089
  H      -2.741415     -4.525052      0.396387
  H      -4.396753     -4.915808      0.861171
  H      -1.837987     -6.034985      2.126527
  H      -2.926445     -6.949792      1.044420
  C       1.555258     -1.952741      2.146780
  N       0.448245     -1.122089      2.611266
  C      -0.342191     -1.741310      3.670832
  C      -1.251590     -2.895775      3.230894
  C      -2.390830     -2.634000      2.207774
  C      -1.801907     -2.464624      0.790691
  C      -2.807970     -2.039747     -0.285881
  C      -3.583893     -0.787535      0.129507
  C      -4.211099     -0.982783      1.509822
  C      -3.134424     -1.326158      2.538020
  C     -10.206022     -6.327927      5.797839
  N      -8.802157     -6.682067      5.595886
  C      -7.870267     -5.644051      6.043763
  C      -7.836507     -4.380736      5.180700
  C      -7.361613     -4.482944      3.706456
  C      -8.438695     -5.195336      2.854556
  C      -8.102592     -5.289319      1.360999
  C      -7.473039     -3.985570      0.827142
  C      -7.832453     -2.818741      1.743297
  C      -7.230586     -3.030656      3.138159
  C      -3.641923     -0.479134      8.490784
  N      -3.207099     -1.428133      7.457858
  C      -2.480506     -2.590914      8.012343
  C      -2.198037     -3.630047      6.917704
  C      -3.081989     -4.921823      6.853051
  C      -2.419943     -6.012788      7.722432
  C      -2.514553     -5.728152      9.226849
  C      -3.970971     -5.500080      9.699138
  C      -4.947420     -5.612637      8.528714
  C      -4.539423     -4.695604      7.373913
  H       2.193564     -2.338508      2.969236
  H       2.184928     -1.373100      1.459123
  H       1.168724     -2.818751      1.589259
  H       0.813207     -0.233513      2.955319
  H       0.302803     -2.147605      4.483839
  H      -0.958542     -0.952738      4.128394
  H      -0.650864     -3.746050      2.866953
  H      -1.727149     -3.235191      4.165562
  H      -1.241353     -3.363772      0.488621
  H      -1.040913     -1.675368      0.903977
  H      -2.267745     -1.862682     -1.228872
  H      -3.532805     -2.843882     -0.493901
  H      -4.353756     -0.551330     -0.620799
  H      -2.896776      0.075683      0.165816
  H      -4.751387     -0.077286      1.825790
  H      -4.953704     -1.797481      1.468101
  H      -3.549438     -1.367634      3.550444
  H      -2.385808     -0.518074      2.536710
  H     -10.425486     -5.962427      6.822725
  H     -10.504497     -5.539434      5.091955
  H     -10.836157     -7.204853      5.598481
  H      -8.604100     -7.535888      6.119560
  H      -8.096898     -5.314696      7.082933
  H      -6.866133     -6.091266      6.075616
  H      -7.177926     -3.659660      5.691154
  H      -8.833811     -3.911639      5.170293
  H      -8.699556     -6.171262      3.281773
  H      -9.343387     -4.579873      2.978898
  H      -9.033733     -5.509807      0.816286
  H      -7.433379     -6.141343      1.167077
  H      -7.793739     -3.793968     -0.207152
  H      -6.374336     -4.077744      0.802675
  H      -8.928674     -2.715267      1.799249
  H      -7.457483     -1.867835      1.334358
  H      -6.165858     -2.774347      3.084237
  H      -7.676775     -2.322121      3.851171
  H      -4.395787     -0.959580      9.129946
  H      -4.100790      0.397742      8.015996
  H      -2.811314     -0.140127      9.135062
  H      -2.568497     -0.943805      6.815750
  H      -3.099853     -3.004240      8.819754
  H      -1.535745     -2.263728      8.484500
  H      -2.312748     -3.111927      5.956662
  H      -1.144564     -3.944370      6.966158
  H      -1.356994     -6.111069      7.457467
  H      -2.898576     -6.981066      7.504824
  H      -2.066095     -6.578919      9.759638
  H      -1.885974     -4.859225      9.474404
  H      -4.239778     -6.218335     10.486840
  H      -4.072579     -4.500131     10.151770
  H      -5.967062     -5.352586      8.850795
  H      -4.993622     -6.656858      8.179422
  H      -4.681817     -3.651695      7.684596
  H      -5.234717     -4.851672      6.539700
  N      -4.660275     -2.907309      4.882776
  N      -5.048297     -1.963315      5.536780
  H      -4.394966     -1.766287      6.411598
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.932117158336
  N      -3.335309     -3.811015      2.306730
  C      -3.361671     -4.817754      1.237231
  C      -2.875871     -6.146908      1.793470
  N      -3.712113     -6.478344      2.971629
  C      -4.994637     -7.112175      2.576582
  C      -6.052498     -6.654973      3.559654
  N      -6.028303     -5.180883      3.613496
  Mo     -4.219266     -4.447093      3.970383
  N      -3.177804     -5.352662      5.408479
  C      -2.222382     -6.346034      4.897753
  C      -2.977289     -7.285160      3.975016
  H      -1.772474     -6.936035      5.704710
  H      -1.383600     -5.865148      4.359248
  H      -3.716322     -7.841745      4.567538
  H      -2.312089     -8.009706      3.475797
  H      -7.038137     -7.029453      3.263508
  H      -5.848437     -7.095644      4.552174
  H      -5.259531     -6.765498      1.569533
  H      -4.887120     -8.209032      2.548500
  H      -2.733707     -4.537256      0.386580
  H      -4.390027     -4.924382      0.850518
  H      -1.833951     -6.038983      2.126643
  H      -2.920350     -6.958154      1.046027
  C       1.556480     -1.939564      2.133277
  N       0.446535     -1.121822      2.613414
  C      -0.335082     -1.759628      3.668065
  C      -1.243054     -2.911148      3.217381
  C      -2.380419     -2.640187      2.196667
  C      -1.793783     -2.465998      0.779604
  C      -2.804098     -2.037642     -0.291691
  C      -3.575008     -0.784217      0.129431
  C      -4.197042     -0.980045      1.512056
  C      -3.117220     -1.330246      2.534404
  C     -10.193799     -6.314506      5.826058
  N      -8.791496     -6.669900      5.616002
  C      -7.856084     -5.631278      6.054685
  C      -7.826072     -4.370427      5.187283
  C      -7.358464     -4.476724      3.711341
  C      -8.438940     -5.192342      2.866058
  C      -8.108391     -5.293054      1.371713
  C      -7.478165     -3.993015      0.830569
  C      -7.836691     -2.821611      1.741360
  C      -7.233103     -3.026088      3.136931
  C      -3.703905     -0.511285      8.504970
  N      -3.224005     -1.432264      7.466357
  C      -2.488738     -2.592875      8.014266
  C      -2.201349     -3.622907      6.912421
  C      -3.080761     -4.916538      6.846760
  C      -2.417957     -6.004038      7.720634
  C      -2.521611     -5.720566      9.224660
  C      -3.981953     -5.499944      9.689470
  C      -4.952023     -5.612653      8.513435
  C      -4.540478     -4.692116      7.362710
  H       2.202910     -2.329186      2.947469
  H       2.177466     -1.348628      1.447341
  H       1.172003     -2.802547      1.569738
  H       0.806953     -0.235852      2.968701
  H       0.315404     -2.174231      4.472360
  H      -0.953009     -0.980375      4.139533
  H      -0.642864     -3.759563      2.848175
  H      -1.719348     -3.255583      4.149425
  H      -1.234258     -3.364203      0.472794
  H      -1.032721     -1.676974      0.893439
  H      -2.268739     -1.860588     -1.237458
  H      -3.531484     -2.840172     -0.496411
  H      -4.347543     -0.544668     -0.617075
  H      -2.885243      0.076955      0.164068
  H      -4.731892     -0.072852      1.832396
  H      -4.943056     -1.791405      1.471694
  H      -3.527653     -1.372664      3.548673
  H      -2.364970     -0.525608      2.531114
  H     -10.406738     -5.946942      6.851595
  H     -10.496409     -5.527312      5.120512
  H     -10.825633     -7.191494      5.632399
  H      -8.591008     -7.522746      6.140350
  H      -8.076783     -5.298338      7.094025
  H      -6.852212     -6.079266      6.082313
  H      -7.164569     -3.648217      5.692699
  H      -8.823144     -3.900820      5.181062
  H      -8.699110     -6.166126      3.298420
  H      -9.342737     -4.575597      2.990943
  H      -9.041963     -5.513905      0.831304
  H      -7.441353     -6.146970      1.178757
  H      -7.799105     -3.806514     -0.204587
  H      -6.379803     -4.086676      0.806348
  H      -8.932916     -2.718324      1.797575
  H      -7.462395     -1.872618      1.327330
  H      -6.169721     -2.765428      3.081620
  H      -7.682140     -2.316788      3.847424
  H      -4.463359     -1.020547      9.114356
  H      -4.168884      0.364412      8.034169
  H      -2.896414     -0.168145      9.175184
  H      -2.583153     -0.924163      6.845220
  H      -3.109254     -3.013962      8.816346
  H      -1.548403     -2.262199      8.491645
  H      -2.320285     -3.101758      5.953455
  H      -1.146302     -3.932061      6.957081
  H      -1.353613     -6.098746      7.460134
  H      -2.892292     -6.974283      7.502627
  H      -2.072011     -6.569644      9.759147
  H      -1.898298     -4.849304      9.476847
  H      -4.252201     -6.222043     10.473136
  H      -4.090018     -4.502147     10.145472
  H      -5.974241     -5.357066      8.830776
  H      -4.991913     -6.656478      8.161934
  H      -4.686025     -3.649474      7.676725
  H      -5.230663     -4.845547      6.524095
  N      -4.647862     -2.904853      4.879153
  N      -5.018689     -1.960452      5.539677
  H      -4.363614     -1.773529      6.427073
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.932609444664
  N      -3.335086     -3.813023      2.290713
  C      -3.358754     -4.823272      1.225327
  C      -2.877311     -6.150538      1.790177
  N      -3.714679     -6.474108      2.969850
  C      -4.998547     -7.105958      2.576222
  C      -6.055324     -6.649708      3.560282
  N      -6.028274     -5.176509      3.619338
  Mo     -4.218555     -4.438161      3.958849
  N      -3.173458     -5.341075      5.401289
  C      -2.223623     -6.340955      4.893274
  C      -2.982315     -7.280018      3.974730
  H      -1.776813     -6.932067      5.701049
  H      -1.381892     -5.866564      4.353387
  H      -3.722573     -7.832520      4.569697
  H      -2.319996     -8.008494      3.477191
  H      -7.040720     -7.022282      3.260721
  H      -5.853628     -7.094126      4.551712
  H      -5.263688     -6.757524      1.569822
  H      -4.892504     -8.202999      2.546535
  H      -2.725601     -4.547734      0.376668
  H      -4.385319     -4.929061      0.833259
  H      -1.835605     -6.042649      2.124146
  H      -2.922389     -6.965952      1.047176
  C       1.547172     -1.901587      2.162299
  N       0.421816     -1.097645      2.630094
  C      -0.362572     -1.746322      3.675889
  C      -1.253814     -2.906365      3.213417
  C      -2.381964     -2.643602      2.179689
  C      -1.780590     -2.480338      0.767456
  C      -2.778456     -2.059639     -0.318980
  C      -3.559143     -0.806773      0.084740
  C      -4.196565     -0.995676      1.461249
  C      -3.126123     -1.332327      2.498093
  C     -10.188844     -6.298222      5.849260
  N      -8.788689     -6.658569      5.634274
  C      -7.847614     -5.623066      6.067949
  C      -7.818880     -4.362521      5.199594
  C      -7.357551     -4.470674      3.722137
  C      -8.440769     -5.186032      2.880363
  C      -8.111813     -5.290239      1.385748
  C      -7.476942     -3.993646      0.841886
  C      -7.834995     -2.818796      1.748254
  C      -7.234727     -3.020229      3.145779
  C      -3.726013     -0.538420      8.525758
  N      -3.210666     -1.436461      7.483614
  C      -2.478511     -2.602127      8.026251
  C      -2.187978     -3.627619      6.921413
  C      -3.076992     -4.914606      6.842110
  C      -2.421242     -6.011144      7.711217
  C      -2.527009     -5.735933      9.216583
  C      -3.988365     -5.516441      9.679548
  C      -4.955699     -5.615988      8.499884
  C      -4.537567     -4.688567      7.357215
  H       2.190294     -2.281397      2.983731
  H       2.167433     -1.303981      1.481525
  H       1.178990     -2.770647      1.597283
  H       0.766222     -0.206784      2.989129
  H       0.285059     -2.154904      4.485711
  H      -0.994966     -0.975715      4.142679
  H      -0.642391     -3.749154      2.849704
  H      -1.738087     -3.257482      4.139246
  H      -1.219662     -3.382010      0.473300
  H      -1.021188     -1.690063      0.883302
  H      -2.230961     -1.885461     -1.258352
  H      -3.500330     -2.865493     -0.529722
  H      -4.323255     -0.575288     -0.672924
  H      -2.873315      0.057453      0.122310
  H      -4.739106     -0.088437      1.768351
  H      -4.938413     -1.811242      1.419324
  H      -3.548124     -1.367393      3.507901
  H      -2.376699     -0.524957      2.495518
  H     -10.397012     -5.929307      6.875357
  H     -10.491534     -5.510614      5.144188
  H     -10.824284     -7.173257      5.658448
  H      -8.589591     -7.512455      6.157375
  H      -8.062251     -5.289150      7.108347
  H      -6.845107     -6.074444      6.090780
  H      -7.154813     -3.640748      5.702526
  H      -8.815459     -3.891750      5.197796
  H      -8.701652     -6.158366      3.315630
  H      -9.343618     -4.567746      3.005089
  H      -9.046546     -5.508545      0.846272
  H      -7.447844     -6.146777      1.193815
  H      -7.795062     -3.809595     -0.194605
  H      -6.378636     -4.089969      0.820756
  H      -8.931163     -2.713206      1.801590
  H      -7.457809     -1.871925      1.332084
  H      -6.172366     -2.754470      3.094145
  H      -7.689770     -2.312619      3.854309
  H      -4.494954     -1.069122      9.104083
  H      -4.188680      0.340076      8.058092
  H      -2.938683     -0.199953      9.220834
  H      -2.563992     -0.913717      6.881152
  H      -3.104257     -3.025555      8.822707
  H      -1.541697     -2.273061      8.510338
  H      -2.287419     -3.103343      5.961930
  H      -1.136242     -3.945369      6.979037
  H      -1.357227     -6.110963      7.451473
  H      -2.900744     -6.977719      7.488459
  H      -2.079443     -6.588168      9.747702
  H      -1.903218     -4.866867      9.475232
  H      -4.262438     -6.245581     10.455348
  H      -4.095214     -4.523187     10.145873
  H      -5.978090     -5.360060      8.816204
  H      -4.997018     -6.656989      8.140284
  H      -4.683330     -3.648725      7.680088
  H      -5.224347     -4.833006      6.514612
  N      -4.633585     -2.892935      4.873646
  N      -4.977982     -1.945219      5.539186
  H      -4.313509     -1.770637      6.439404
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.933073878579
  N      -3.328834     -3.817943      2.280759
  C      -3.347173     -4.830453      1.218281
  C      -2.873203     -6.157415      1.790164
  N      -3.715637     -6.474012      2.968059
  C      -5.000359     -7.100620      2.569297
  C      -6.058372     -6.647160      3.552400
  N      -6.028200     -5.174402      3.621758
  Mo     -4.216856     -4.437171      3.951259
  N      -3.173630     -5.340113      5.398793
  C      -2.229557     -6.347458      4.895479
  C      -2.990229     -7.282609      3.975595
  H      -1.790490     -6.942110      5.704762
  H      -1.381725     -5.880493      4.358408
  H      -3.734588     -7.831638      4.568812
  H      -2.330187     -8.014665      3.480109
  H      -7.042911     -7.016420      3.246143
  H      -5.861538     -7.098073      4.542022
  H      -5.262551     -6.745686      1.564396
  H      -4.896531     -8.197789      2.533642
  H      -2.705400     -4.559351      0.374385
  H      -4.370373     -4.933660      0.816526
  H      -1.832377     -6.051955      2.127786
  H      -2.918242     -6.975415      1.049880
  C       1.545285     -1.873312      2.174780
  N       0.409551     -1.080338      2.636551
  C      -0.374448     -1.737992      3.676879
  C      -1.253970     -2.904362      3.207222
  C      -2.377654     -2.648025      2.168967
  C      -1.769880     -2.490231      0.758829
  C      -2.764166     -2.078966     -0.334584
  C      -3.550693     -0.826406      0.058043
  C      -4.193709     -1.009202      1.432708
  C      -3.126658     -1.336132      2.476097
  C     -10.171700     -6.312766      5.870348
  N      -8.772814     -6.670206      5.643346
  C      -7.829408     -5.636842      6.075878
  C      -7.808226     -4.370149      5.215853
  C      -7.355999     -4.467093      3.735264
  C      -8.444339     -5.172943      2.891845
  C      -8.121615     -5.266143      1.394951
  C      -7.479951     -3.969572      0.859929
  C      -7.833388     -2.799264      1.774057
  C      -7.234528     -3.011796      3.170866
  C      -3.746432     -0.547338      8.513960
  N      -3.204456     -1.434795      7.475533
  C      -2.475846     -2.602386      8.021621
  C      -2.184487     -3.631615      6.920966
  C      -3.079926     -4.914319      6.839386
  C      -2.432086     -6.012043      7.714111
  C      -2.548975     -5.736734      9.218493
  C      -4.014521     -5.520355      9.670588
  C      -4.972977     -5.612678      8.482736
  C      -4.542396     -4.682048      7.347912
  H       2.189133     -2.244603      2.999534
  H       2.161931     -1.270779      1.495072
  H       1.188102     -2.747506      1.610733
  H       0.743049     -0.186612      2.998708
  H       0.273051     -2.142553      4.488907
  H      -1.016596     -0.974374      4.142168
  H      -0.634008     -3.741702      2.845239
  H      -1.740744     -3.263307      4.127820
  H      -1.205460     -3.392113      0.471931
  H      -1.014075     -1.696441      0.873651
  H      -2.213081     -1.908499     -1.272559
  H      -3.482235     -2.888693     -0.543500
  H      -4.311932     -0.601992     -0.704662
  H      -2.867879      0.040305      0.093766
  H      -4.740220     -0.101607      1.731713
  H      -4.932652     -1.827245      1.392762
  H      -3.553585     -1.366051      3.483880
  H      -2.379518     -0.526629      2.471555
  H     -10.373232     -5.950174      6.900076
  H     -10.480452     -5.521504      5.172023
  H     -10.807418     -7.187477      5.678881
  H      -8.569119     -7.527429      6.159229
  H      -8.036298     -5.309952      7.120143
  H      -6.826498     -6.087877      6.087986
  H      -7.141822     -3.651318      5.720199
  H      -8.805313     -3.900447      5.224495
  H      -8.705935     -6.147877      3.320859
  H      -9.345211     -4.553373      3.024815
  H      -9.059817     -5.473402      0.857108
  H      -7.463953     -6.125125      1.192798
  H      -7.796370     -3.777196     -0.175587
  H      -6.382264     -4.071554      0.839173
  H      -8.929225     -2.690260      1.827579
  H      -7.452700     -1.851073      1.364195
  H      -6.172715     -2.742413      3.124346
  H      -7.693387     -2.311896      3.884754
  H      -4.521698     -1.089965      9.072341
  H      -4.206882      0.330355      8.042833
  H      -2.973937     -0.208715      9.224450
  H      -2.553149     -0.904656      6.884773
  H      -3.105586     -3.021063      8.817205
  H      -1.541284     -2.271678      8.507611
  H      -2.270777     -3.111475      5.958100
  H      -1.135230     -3.955181      6.988711
  H      -1.366692     -6.114518      7.461260
  H      -2.912035     -6.978127      7.490331
  H      -2.103671     -6.587798      9.753360
  H      -1.928633     -4.866707      9.482281
  H      -4.294881     -6.254417     10.439489
  H      -4.124899     -4.530226     10.142923
  H      -5.997167     -5.355476      8.791928
  H      -5.014118     -6.652228      8.118360
  H      -4.686428     -3.643987      7.677638
  H      -5.223246     -4.816707      6.499273
  N      -4.615950     -2.891975      4.879012
  N      -4.932209     -1.943269      5.552233
  H      -4.246552     -1.771651      6.456045
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.933561269478
  N      -3.326744     -3.818182      2.270182
  C      -3.339040     -4.835265      1.212331
  C      -2.866557     -6.159398      1.791753
  N      -3.712602     -6.470642      2.968509
  C      -4.997750     -7.095431      2.566233
  C      -6.059577     -6.644063      3.547443
  N      -6.030444     -5.170961      3.623434
  Mo     -4.218527     -4.434005      3.942670
  N      -3.179099     -5.335841      5.398193
  C      -2.234481     -6.344611      4.899847
  C      -2.991668     -7.279481      3.978269
  H      -1.799368     -6.939989      5.710694
  H      -1.383421     -5.879599      4.365860
  H      -3.737951     -7.828702      4.569022
  H      -2.330322     -8.011842      3.484864
  H      -7.042349     -7.012393      3.234416
  H      -5.867393     -7.098682      4.536363
  H      -5.257917     -6.737064      1.562024
  H      -4.893596     -8.192549      2.527124
  H      -2.692538     -4.568167      0.370662
  H      -4.359823     -4.940206      0.804735
  H      -1.826822     -6.051791      2.132318
  H      -2.908862     -6.980883      1.055019
  C       1.544765     -1.861892      2.162962
  N       0.406654     -1.075752      2.630900
  C      -0.371533     -1.741842      3.670496
  C      -1.248692     -2.908702      3.196728
  C      -2.372948     -2.649669      2.161545
  C      -1.768374     -2.487531      0.750582
  C      -2.768301     -2.078459     -0.338557
  C      -3.554186     -0.826483      0.057231
  C      -4.191488     -1.009659      1.434549
  C      -3.119989     -1.337080      2.473082
  C     -10.159165     -6.319218      5.886553
  N      -8.757910     -6.666995      5.659812
  C      -7.821777     -5.624204      6.084221
  C      -7.809892     -4.362626      5.216252
  C      -7.359222     -4.464392      3.736011
  C      -8.446675     -5.174535      2.894778
  C      -8.123382     -5.273851      1.398258
  C      -7.476782     -3.981817      0.859295
  C      -7.834010     -2.806275      1.765379
  C      -7.242474     -3.010706      3.166902
  C      -3.756486     -0.570658      8.536476
  N      -3.189658     -1.435486      7.491203
  C      -2.459674     -2.609127      8.024976
  C      -2.182375     -3.633146      6.916399
  C      -3.085503     -4.909662      6.837995
  C      -2.444693     -6.009316      7.716542
  C      -2.570332     -5.737356      9.220667
  C      -4.038769     -5.522024      9.664301
  C      -4.990400     -5.602514      8.469785
  C      -4.547394     -4.667177      7.344289
  H       2.194673     -2.230372      2.984193
  H       2.154719     -1.255292      1.480809
  H       1.189617     -2.737528      1.599955
  H       0.737571     -0.182450      2.996469
  H       0.280327     -2.148454      4.477947
  H      -1.015232     -0.983411      4.142384
  H      -0.626309     -3.742982      2.831333
  H      -1.734280     -3.275296      4.115101
  H      -1.201694     -3.386973      0.460493
  H      -1.015167     -1.691220      0.864282
  H      -2.222646     -1.908417     -1.279786
  H      -3.486474     -2.889467     -0.541955
  H      -4.318958     -0.602848     -0.702229
  H      -2.871845      0.040744      0.089768
  H      -4.736560     -0.101893      1.735784
  H      -4.930378     -1.827554      1.397745
  H      -3.542497     -1.366440      3.482851
  H      -2.371937     -0.528457      2.464766
  H     -10.362267     -5.951989      6.914368
  H     -10.475216     -5.534725      5.183869
  H     -10.788213     -7.200100      5.701334
  H      -8.546612     -7.519562      6.180400
  H      -8.030236     -5.291869      7.126492
  H      -6.815826     -6.068270      6.098661
  H      -7.147302     -3.636991      5.716048
  H      -8.809754     -3.898712      5.224353
  H      -8.707587     -6.147941      3.327787
  H      -9.348096     -4.554961      3.024689
  H      -9.062128     -5.479412      0.860684
  H      -7.468548     -6.135645      1.198945
  H      -7.787407     -3.794748     -0.178964
  H      -6.379383     -4.086111      0.845165
  H      -8.930183     -2.697322      1.812541
  H      -7.451366     -1.860307      1.352175
  H      -6.182260     -2.734244      3.127564
  H      -7.711481     -2.311901      3.875390
  H      -4.534637     -1.131150      9.072758
  H      -4.217663      0.310188      8.072273
  H      -2.996791     -0.237913      9.262432
  H      -2.537427     -0.889130      6.917012
  H      -3.085877     -3.028276      8.822862
  H      -1.521687     -2.281707      8.505119
  H      -2.271256     -3.110038      5.955320
  H      -1.134653     -3.963255      6.975346
  H      -1.378266     -6.113962      7.469119
  H      -2.925351     -6.974525      7.490526
  H      -2.128708     -6.589982      9.756125
  H      -1.951018     -4.868780      9.491459
  H      -4.325649     -6.261936     10.425177
  H      -4.150192     -4.535729     10.144572
  H      -6.015009     -5.341990      8.774502
  H      -5.035130     -6.639678      8.098519
  H      -4.684428     -3.631051      7.683837
  H      -5.225061     -4.787265      6.491302
  N      -4.603688     -2.887212      4.880495
  N      -4.896071     -1.937547      5.558326
  H      -4.195829     -1.760912      6.471734
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.934112136480
  N      -3.320362     -3.824331      2.266887
  C      -3.325501     -4.841345      1.209640
  C      -2.861746     -6.165367      1.794679
  N      -3.713814     -6.469735      2.968660
  C      -4.999537     -7.088470      2.559494
  C      -6.064054     -6.642833      3.538483
  N      -6.032429     -5.171140      3.628383
  Mo     -4.219303     -4.435069      3.941084
  N      -3.182096     -5.338382      5.402082
  C      -2.242077     -6.352231      4.906221
  C      -3.000832     -7.282600      3.981018
  H      -1.813371     -6.952289      5.717166
  H      -1.386029     -5.892236      4.375597
  H      -3.751625     -7.829098      4.568700
  H      -2.341362     -8.017773      3.489140
  H      -7.044876     -7.007636      3.215245
  H      -5.879283     -7.105914      4.525017
  H      -5.255170     -6.721356      1.557269
  H      -4.897975     -8.185611      2.512150
  H      -2.668302     -4.577347      0.375191
  H      -4.341548     -4.943198      0.789231
  H      -1.823121     -6.060675      2.139677
  H      -2.904090     -6.989189      1.060448
  C       1.536621     -1.831111      2.178541
  N       0.388889     -1.051680      2.634444
  C      -0.391084     -1.719478      3.671753
  C      -1.253363     -2.896233      3.195262
  C      -2.375997     -2.649772      2.156056
  C      -1.765315     -2.489370      0.746990
  C      -2.761124     -2.090608     -0.350037
  C      -3.559809     -0.844014      0.036170
  C      -4.204402     -1.028029      1.409813
  C      -3.136303     -1.341197      2.456254
  C     -10.151153     -6.338531      5.889933
  N      -8.749262     -6.681036      5.660163
  C      -7.815441     -5.638251      6.088023
  C      -7.808385     -4.371909      5.227085
  C      -7.360414     -4.464332      3.746140
  C      -8.448652     -5.167457      2.900251
  C      -8.125308     -5.257260      1.402836
  C      -7.469233     -3.966194      0.873810
  C      -7.826443     -2.793581      1.783733
  C      -7.244080     -3.006447      3.188152
  C      -3.737816     -0.570234      8.509721
  N      -3.147791     -1.434037      7.475053
  C      -2.433798     -2.615143      8.019453
  C      -2.165416     -3.650490      6.920376
  C      -3.088061     -4.914062      6.841193
  C      -2.464816     -6.021142      7.724276
  C      -2.596856     -5.747909      9.227376
  C      -4.066695     -5.523147      9.661939
  C      -5.011388     -5.586273      8.460620
  C      -4.547997     -4.651568      7.343596
  H       2.185059     -2.188111      3.006027
  H       2.145158     -1.223980      1.495604
  H       1.192262     -2.713857      1.620060
  H       0.710198     -0.153725      2.997100
  H       0.259473     -2.116268      4.485305
  H      -1.045962     -0.965374      4.135371
  H      -0.618683     -3.721972      2.831252
  H      -1.738895     -3.274807      4.108266
  H      -1.192468     -3.387014      0.463365
  H      -1.017900     -1.687725      0.861020
  H      -2.210235     -1.918840     -1.287930
  H      -3.471360     -2.907909     -0.556026
  H      -4.321259     -0.629499     -0.729267
  H      -2.885099      0.029131      0.070402
  H      -4.759674     -0.124003      1.703644
  H      -4.935173     -1.853017      1.372158
  H      -3.566288     -1.369440      3.462909
  H      -2.395444     -0.525912      2.448824
  H     -10.354316     -5.975883      6.919438
  H     -10.470633     -5.552394      5.190632
  H     -10.777679     -7.220677      5.702108
  H      -8.534398     -7.535649      6.175948
  H      -8.022900     -5.311934      7.132474
  H      -6.808432     -6.080163      6.098318
  H      -7.146319     -3.648014      5.730096
  H      -8.809206     -3.909972      5.240634
  H      -8.709728     -6.143659      3.327151
  H      -9.349756     -4.548105      3.034080
  H      -9.065288     -5.451805      0.863287
  H      -7.476425     -6.121902      1.196738
  H      -7.773354     -3.772514     -0.165193
  H      -6.372378     -4.076124      0.865296
  H      -8.922560     -2.681461      1.825279
  H      -7.438552     -1.847032      1.376939
  H      -6.184752     -2.724525      3.161149
  H      -7.723244     -2.315837      3.898092
  H      -4.527385     -1.132521      9.026678
  H      -4.187254      0.311484      8.036066
  H      -2.991896     -0.241104      9.250265
  H      -2.483495     -0.888005      6.914755
  H      -3.067451     -3.019385      8.818967
  H      -1.495005     -2.291117      8.498628
  H      -2.233118     -3.134689      5.953894
  H      -1.124141     -3.997544      6.993552
  H      -1.398501     -6.138575      7.482365
  H      -2.955173     -6.981218      7.497319
  H      -2.163924     -6.602838      9.766257
  H      -1.973454     -4.883477      9.502267
  H      -4.365441     -6.266209     10.415182
  H      -4.172474     -4.539621     10.149303
  H      -6.034318     -5.313635      8.759953
  H      -5.068360     -6.620920      8.083633
  H      -4.672660     -3.616480      7.691801
  H      -5.222113     -4.753738      6.485750
  N      -4.587958     -2.886912      4.892416
  N      -4.842998     -1.935598      5.576209
  H      -4.110119     -1.756480      6.495552
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.934757738602
  N      -3.311786     -3.830380      2.265441
  C      -3.306988     -4.847523      1.208918
  C      -2.853391     -6.171420      1.800050
  N      -3.714274     -6.468896      2.969065
  C      -5.000088     -7.080948      2.549742
  C      -6.069876     -6.641728      3.524872
  N      -6.036947     -5.171353      3.629867
  Mo     -4.222570     -4.438235      3.939190
  N      -3.192546     -5.344317      5.408732
  C      -2.254845     -6.361862      4.917025
  C      -3.012078     -7.286918      3.985010
  H      -1.834533     -6.967188      5.728673
  H      -1.392551     -5.905912      4.392776
  H      -3.768857     -7.831590      4.566777
  H      -2.352963     -8.024102      3.495567
  H      -7.047738     -7.003007      3.189049
  H      -5.894564     -7.113906      4.508973
  H      -5.249114     -6.703707      1.549607
  H      -4.900880     -8.177977      2.492851
  H      -2.636866     -4.586724      0.383603
  H      -4.316794     -4.946308      0.772531
  H      -1.816695     -6.069750      2.151846
  H      -2.894286     -6.997624      1.068287
  C       1.530572     -1.801105      2.180291
  N       0.376208     -1.028572      2.631416
  C      -0.401366     -1.699446      3.668892
  C      -1.251214     -2.884831      3.191554
  C      -2.376011     -2.649282      2.153035
  C      -1.765055     -2.487677      0.743819
  C      -2.763941     -2.103234     -0.355379
  C      -3.572875     -0.861365      0.024245
  C      -4.216422     -1.044136      1.398492
  C      -3.146586     -1.344544      2.446913
  C     -10.142928     -6.359760      5.892579
  N      -8.739524     -6.693747      5.660412
  C      -7.811015     -5.647317      6.089252
  C      -7.810646     -4.378686      5.231887
  C      -7.364344     -4.464274      3.750659
  C      -8.453206     -5.160416      2.899860
  C      -8.128131     -5.243312      1.402037
  C      -7.457876     -3.955979      0.882736
  C      -7.815996     -2.783969      1.793173
  C      -7.247130     -3.003172      3.202457
  C      -3.717359     -0.571309      8.494639
  N      -3.109475     -1.432210      7.465708
  C      -2.408045     -2.622403      8.013941
  C      -2.156748     -3.666122      6.919755
  C      -3.096170     -4.918490      6.846029
  C      -2.485184     -6.029123      7.734351
  C      -2.621757     -5.753045      9.236260
  C      -4.092799     -5.523367      9.664167
  C      -5.032166     -5.572159      8.457798
  C      -4.552490     -4.637335      7.348605
  H       2.181923     -2.148066      3.009799
  H       2.134089     -1.192771      1.493961
  H       1.193736     -2.689816      1.626824
  H       0.690908     -0.127304      2.991701
  H       0.250982     -2.088042      4.485128
  H      -1.064498     -0.949819      4.128217
  H      -0.605388     -3.701275      2.825648
  H      -1.732742     -3.277199      4.100256
  H      -1.183535     -3.380839      0.463824
  H      -1.025552     -1.678372      0.854984
  H      -2.214730     -1.932029     -1.294385
  H      -3.467223     -2.927895     -0.556073
  H      -4.335862     -0.656959     -0.742488
  H      -2.905383      0.017495      0.054293
  H      -4.778806     -0.142973      1.687703
  H      -4.940401     -1.874945      1.364635
  H      -3.578351     -1.371458      3.452749
  H      -2.412043     -0.523537      2.436556
  H     -10.346767     -5.999420      6.922832
  H     -10.468094     -5.574683      5.194691
  H     -10.764646     -7.245311      5.704732
  H      -8.518481     -7.548204      6.173927
  H      -8.019294     -5.324398      7.134654
  H      -6.801768     -6.084296      6.097722
  H      -7.149867     -3.654628      5.736496
  H      -8.812866     -3.919711      5.249478
  H      -8.716088     -6.138500      3.321528
  H      -9.353363     -4.539954      3.035561
  H      -9.069228     -5.424130      0.859621
  H      -7.487809     -6.112972      1.190497
  H      -7.751552     -3.757033     -0.158307
  H      -6.361907     -4.074258      0.883833
  H      -8.912020     -2.667612      1.826018
  H      -7.421011     -1.838006      1.391989
  H      -6.188628     -2.716671      3.191080
  H      -7.738488     -2.319684      3.911158
  H      -4.514156     -1.136411      8.996635
  H      -4.158141      0.311679      8.015628
  H      -2.980483     -0.246676      9.244908
  H      -2.436230     -0.884418      6.918062
  H      -3.043280     -3.013161      8.818686
  H      -1.465039     -2.302241      8.485400
  H      -2.214246     -3.156383      5.949610
  H      -1.120723     -4.027750      6.996342
  H      -1.419012     -6.155346      7.496479
  H      -2.981729     -6.986216      7.508190
  H      -2.193515     -6.608070      9.778754
  H      -1.996676     -4.890331      9.513100
  H      -4.399733     -6.270316     10.410291
  H      -4.195479     -4.542819     10.158265
  H      -6.053195     -5.289277      8.753769
  H      -5.100510     -6.604302      8.075481
  H      -4.663470     -3.603835      7.707105
  H      -5.225687     -4.720655      6.488220
  N      -4.574648     -2.887361      4.903974
  N      -4.789618     -1.934271      5.591252
  H      -4.021612     -1.747675      6.522776
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.935465690939
  N      -3.300037     -3.838905      2.267669
  C      -3.283622     -4.854624      1.210408
  C      -2.842772     -6.179249      1.806684
  N      -3.714988     -6.469737      2.968566
  C      -5.000452     -7.073079      2.535629
  C      -6.076662     -6.641852      3.505506
  N      -6.042003     -5.173356      3.628890
  Mo     -4.226051     -4.444790      3.939310
  N      -3.204975     -5.354443      5.417912
  C      -2.270835     -6.377059      4.930251
  C      -3.026769     -7.294732      3.988946
  H      -1.861199     -6.989430      5.742296
  H      -1.400751     -5.926300      4.414224
  H      -3.791480     -7.836614      4.562969
  H      -2.368399     -8.034656      3.502547
  H      -7.050934     -6.998412      3.154504
  H      -5.913036     -7.125315      4.486311
  H      -5.240529     -6.683219      1.538118
  H      -4.904499     -8.169856      2.466895
  H      -2.598393     -4.596345      0.396646
  H      -4.285752     -4.949242      0.755179
  H      -1.808619     -6.082193      2.167285
  H      -2.882041     -7.007184      1.076677
  C       1.523844     -1.768441      2.186064
  N       0.362495     -1.002339      2.630369
  C      -0.413855     -1.674929      3.668021
  C      -1.249175     -2.870278      3.190330
  C      -2.377081     -2.648113      2.153264
  C      -1.766357     -2.481979      0.743872
  C      -2.768567     -2.112251     -0.357230
  C      -3.590926     -0.877902      0.017627
  C      -4.233417     -1.063416      1.391899
  C      -3.161732     -1.350027      2.442272
  C     -10.134932     -6.385792      5.892292
  N      -8.730635     -6.711913      5.655276
  C      -7.806143     -5.663598      6.086587
  C      -7.812743     -4.390716      5.235950
  C      -7.368812     -4.466468      3.754068
  C      -8.458630     -5.154253      2.897832
  C      -8.132962     -5.227350      1.399201
  C      -7.447628     -3.943648      0.891905
  C      -7.806068     -2.773415      1.804655
  C      -7.251012     -3.001181      3.218402
  C      -3.680331     -0.565538      8.465348
  N      -3.058035     -1.430874      7.446331
  C      -2.374122     -2.630802      8.003832
  C      -2.143242     -3.687489      6.918718
  C      -3.104469     -4.925185      6.852590
  C      -2.510506     -6.039978      7.748454
  C      -2.650405     -5.756951      9.248494
  C      -4.121694     -5.515765      9.669195
  C      -5.055479     -5.548972      8.457765
  C      -4.555541     -4.618666      7.354474
  H       2.176931     -2.104861      3.018602
  H       2.123321     -1.159521      1.496700
  H       1.195235     -2.663352      1.637789
  H       0.670256     -0.097284      2.987130
  H       0.239303     -2.053380      4.488604
  H      -1.086466     -0.929488      4.120526
  H      -0.590618     -3.675333      2.821479
  H      -1.725081     -3.278340      4.094096
  H      -1.174118     -3.368810      0.466305
  H      -1.036666     -1.663638      0.853315
  H      -2.220905     -1.938491     -1.296706
  H      -3.462651     -2.945465     -0.554673
  H      -4.355593     -0.684270     -0.750280
  H      -2.932962      0.008236      0.045177
  H      -4.805425     -0.167242      1.677840
  H      -4.948179     -1.901771      1.360110
  H      -3.596016     -1.378771      3.446895
  H      -2.436020     -0.521134      2.431011
  H     -10.337824     -6.029792      6.924322
  H     -10.465946     -5.600001      5.197934
  H     -10.752833     -7.273773      5.703271
  H      -8.503431     -7.567514      6.164265
  H      -8.013601     -5.346591      7.134047
  H      -6.794932     -6.096263      6.090679
  H      -7.152517     -3.668033      5.743307
  H      -8.816146     -3.934365      5.259307
  H      -8.722540     -6.135167      3.312518
  H      -9.357963     -4.533304      3.037285
  H      -9.075578     -5.392156      0.854281
  H      -7.502390     -6.102115      1.179733
  H      -7.730575     -3.737620     -0.150772
  H      -6.352844     -4.071276      0.902510
  H      -8.901887     -2.652577      1.829089
  H      -7.403880     -1.827610      1.410491
  H      -6.193531     -2.710204      3.223838
  H      -7.755008     -2.326162      3.926565
  H      -4.485794     -1.128201      8.955400
  H      -4.109214      0.317908      7.976913
  H      -2.950750     -0.244748      9.223055
  H      -2.373509     -0.886715      6.909177
  H      -3.012407     -3.002648      8.814836
  H      -1.426061     -2.315808      8.466493
  H      -2.187360     -3.187002      5.943291
  H      -1.114304     -4.067417      7.001480
  H      -1.445141     -6.180055      7.514975
  H      -3.017250     -6.992315      7.524864
  H      -2.229980     -6.612190      9.796765
  H      -2.020430     -4.897554      9.525002
  H      -4.439765     -6.263819     10.409572
  H      -4.217663     -4.536872     10.167980
  H      -6.073307     -5.250863      8.749600
  H      -5.139550     -6.578877      8.072239
  H      -4.648431     -3.585828      7.721196
  H      -5.227840     -4.682063      6.491873
  N      -4.564052     -2.889790      4.915284
  N      -4.741218     -1.935080      5.602817
  H      -3.936779     -1.736673      6.551120
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.936189888283
  N      -3.289251     -3.846939      2.269785
  C      -3.260693     -4.861953      1.212519
  C      -2.833201     -6.187112      1.814604
  N      -3.717076     -6.470177      2.968961
  C      -5.002124     -7.065549      2.523069
  C      -6.085082     -6.641566      3.487644
  N      -6.049198     -5.174957      3.627423
  Mo     -4.231734     -4.450961      3.938686
  N      -3.220529     -5.363671      5.427495
  C      -2.289067     -6.390678      4.944118
  C      -3.042980     -7.301589      3.994054
  H      -1.889551     -7.009441      5.756665
  H      -1.411718     -5.944571      4.436168
  H      -3.815507     -7.840459      4.560441
  H      -2.385147     -8.044306      3.511135
  H      -7.055468     -6.993659      3.121631
  H      -5.933353     -7.135221      4.465444
  H      -5.233419     -6.664040      1.528043
  H      -4.909112     -8.161979      2.443402
  H      -2.560002     -4.607012      0.410869
  H      -4.254426     -4.952546      0.737788
  H      -1.801892     -6.094540      2.184501
  H      -2.870591     -7.017206      1.086852
  C       1.515152     -1.731960      2.189004
  N       0.346639     -0.973749      2.628191
  C      -0.427069     -1.649430      3.666276
  C      -1.247159     -2.854866      3.188077
  C      -2.378653     -2.646672      2.152290
  C      -1.768133     -2.477092      0.742498
  C      -2.773778     -2.124293     -0.360828
  C      -3.609225     -0.896929      0.007538
  C      -4.249692     -1.082729      1.382649
  C      -3.175949     -1.354400      2.434916
  C     -10.133295     -6.405127      5.885564
  N      -8.727716     -6.724130      5.647351
  C      -7.807950     -5.673408      6.081537
  C      -7.819315     -4.398166      5.235115
  C      -7.375665     -4.468151      3.753474
  C      -8.465581     -5.150008      2.892805
  C      -8.137550     -5.217726      1.393921
  C      -7.433676     -3.940635      0.896493
  C      -7.793720     -2.768526      1.806265
  C      -7.256678     -3.000306      3.226508
  C      -3.637960     -0.563581      8.463954
  N      -3.013254     -1.429442      7.443781
  C      -2.340298     -2.641268      7.998491
  C      -2.134410     -3.705052      6.916004
  C      -3.113902     -4.930395      6.859287
  C      -2.531458     -6.048265      7.760258
  C      -2.670195     -5.759996      9.259138
  C      -4.140596     -5.510476      9.677722
  C      -5.072346     -5.529168      8.464269
  C      -4.558003     -4.601961      7.365566
  H       2.170848     -2.058054      3.023661
  H       2.109487     -1.121298      1.496700
  H       1.195219     -2.632681      1.645255
  H       0.647196     -0.065015      2.981853
  H       0.227620     -2.017724      4.490478
  H      -1.108922     -0.908834      4.112922
  H      -0.575401     -3.647542      2.815688
  H      -1.716263     -3.279582      4.087144
  H      -1.164247     -3.357039      0.468348
  H      -1.048808     -1.649304      0.849393
  H      -2.228155     -1.949811     -1.301392
  H      -3.458668     -2.966274     -0.552885
  H      -4.376080     -0.715490     -0.761236
  H      -2.960858     -0.003565      0.030354
  H      -4.830890     -0.191047      1.664261
  H      -4.955539     -1.928481      1.354693
  H      -3.611964     -1.382595      3.438598
  H      -2.458375     -0.518392      2.420798
  H     -10.337336     -6.051687      6.918337
  H     -10.468343     -5.619649      5.192738
  H     -10.747248     -7.295625      5.695477
  H      -8.495576     -7.579969      6.153773
  H      -8.016890     -5.360298      7.129937
  H      -6.794862     -6.101829      6.084257
  H      -7.159844     -3.676050      5.744470
  H      -8.823651     -3.943819      5.261517
  H      -8.731123     -6.132533      3.303002
  H      -9.364144     -4.528043      3.033155
  H      -9.081136     -5.365519      0.845767
  H      -7.518625     -6.099438      1.169191
  H      -7.702337     -3.730799     -0.149246
  H      -6.340456     -4.079305      0.920511
  H      -8.889188     -2.642262      1.819043
  H      -7.382667     -1.824669      1.416833
  H      -6.200589     -2.704812      3.251315
  H      -7.775747     -2.331932      3.930295
  H      -4.446356     -1.125606      8.949202
  H      -4.060248      0.322327      7.974716
  H      -2.906510     -0.250141      9.221689
  H      -2.323140     -0.886523      6.912487
  H      -2.973979     -2.999858      8.818751
  H      -1.384467     -2.331270      8.446265
  H      -2.172566     -3.210193      5.937571
  H      -1.111375     -4.100958      6.996997
  H      -1.467400     -6.199264      7.527876
  H      -3.046529     -6.996825      7.539621
  H      -2.254116     -6.615116      9.810942
  H      -2.035965     -4.903066      9.533978
  H      -4.465820     -6.260782     10.412750
  H      -4.230379     -4.533859     10.182157
  H      -6.086365     -5.217976      8.755563
  H      -5.171580     -6.556495      8.075320
  H      -4.632690     -3.570417      7.741388
  H      -5.232389     -4.646172      6.503527
  N      -4.554341     -2.890313      4.924965
  N      -4.687413     -1.933502      5.610857
  H      -3.843093     -1.727856      6.580762
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5798.519858409181
  N      -3.277238     -3.854749      2.276120
  C      -3.236768     -4.867707      1.217400
  C      -2.822050     -6.193771      1.822772
  N      -3.718080     -6.470178      2.968777
  C      -5.001929     -7.056843      2.507848
  C      -6.092297     -6.641847      3.465683
  N      -6.056375     -5.177247      3.623935
  Mo     -4.237361     -4.459078      3.941725
  N      -3.237589     -5.375381      5.440524
  C      -2.307960     -6.405939      4.960621
  C      -3.059017     -7.308867      3.998783
  H      -1.919782     -7.032613      5.772893
  H      -1.422677     -5.963637      4.462953
  H      -3.839970     -7.845347      4.555808
  H      -2.401090     -8.053704      3.519251
  H      -7.057955     -6.989445      3.083315
  H      -5.953304     -7.146634      4.439824
  H      -5.223403     -6.642027      1.515939
  H      -4.911656     -8.152644      2.415487
  H      -2.521449     -4.614245      0.428144
  H      -4.222006     -4.954668      0.723935
  H      -1.793675     -6.106126      2.201984
  H      -2.857845     -7.025245      1.096444
  C       1.506777     -1.695593      2.191492
  N       0.331958     -0.942677      2.623051
  C      -0.440866     -1.618057      3.662525
  C      -1.245455     -2.834363      3.186234
  C      -2.381660     -2.643020      2.153732
  C      -1.773113     -2.469833      0.742740
  C      -2.783598     -2.137008     -0.362034
  C      -3.633383     -0.917560     -0.000499
  C      -4.270295     -1.103243      1.376217
  C      -3.193668     -1.358032      2.429747
  C     -10.124959     -6.436177      5.880315
  N      -8.717677     -6.743884      5.638131
  C      -7.804897     -5.688464      6.074239
  C      -7.825513     -4.410272      5.233130
  C      -7.382754     -4.471812      3.751319
  C      -8.472688     -5.146164      2.884897
  C      -8.142718     -5.205802      1.385599
  C      -7.418759     -3.935722      0.900764
  C      -7.779761     -2.762671      1.809234
  C      -7.261905     -3.000683      3.235827
  C      -3.569484     -0.552965      8.454983
  N      -2.948327     -1.427613      7.437003
  C      -2.298169     -2.655435      7.993891
  C      -2.122736     -3.728672      6.916342
  C      -3.125919     -4.937110      6.869200
  C      -2.562321     -6.059894      7.777452
  C      -2.703352     -5.765881      9.274732
  C      -4.172917     -5.501594      9.686634
  C      -5.098666     -5.501371      8.468309
  C      -4.562038     -4.579732      7.376233
  H       2.163793     -2.010628      3.029426
  H       2.097471     -1.085492      1.495548
  H       1.194758     -2.602617      1.653773
  H       0.626647     -0.030044      2.971629
  H       0.214257     -1.974498      4.491853
  H      -1.131778     -0.880784      4.100682
  H      -0.560133     -3.613621      2.809837
  H      -1.705204     -3.276071      4.080272
  H      -1.155946     -3.341543      0.472110
  H      -1.065932     -1.631176      0.845779
  H      -2.241294     -1.962164     -1.304479
  H      -3.458131     -2.988918     -0.546853
  H      -4.403260     -0.750094     -0.769494
  H      -2.995912     -0.016205      0.016121
  H      -4.861469     -0.216691      1.653383
  H      -4.966052     -1.956875      1.353256
  H      -3.630850     -1.386002      3.432666
  H      -2.485715     -0.513800      2.412094
  H     -10.329149     -6.086257      6.914339
  H     -10.467568     -5.651730      5.189974
  H     -10.732748     -7.330850      5.689974
  H      -8.477026     -7.599407      6.141240
  H      -8.014295     -5.380591      7.124169
  H      -6.788721     -6.109823      6.073567
  H      -7.167959     -3.687813      5.744459
  H      -8.831767     -3.960242      5.263856
  H      -8.739709     -6.131092      3.288690
  H      -9.370424     -4.523424      3.027453
  H      -9.087339     -5.333935      0.834240
  H      -7.536891     -6.094634      1.153292
  H      -7.672187     -3.720244     -0.147678
  H      -6.327676     -4.087043      0.938551
  H      -8.874654     -2.630288      1.810084
  H      -7.359091     -1.820549      1.426216
  H      -6.207267     -2.701549      3.281508
  H      -7.796116     -2.339820      3.935578
  H      -4.386200     -1.105490      8.936598
  H      -3.976702      0.337575      7.961873
  H      -2.834282     -0.251164      9.212713
  H      -2.246523     -0.893364      6.912059
  H      -2.931635     -2.994730      8.822271
  H      -1.333348     -2.357246      8.428439
  H      -2.153319     -3.239994      5.934683
  H      -1.107857     -4.145408      6.996085
  H      -1.499569     -6.225962      7.549711
  H      -3.088602     -7.002559      7.557875
  H      -2.297140     -6.622698      9.831301
  H      -2.061896     -4.914309      9.549915
  H      -4.510932     -6.252642     10.415166
  H      -4.253778     -4.526953     10.196432
  H      -6.108025     -5.172192      8.755994
  H      -5.217070     -6.525185      8.075135
  H      -4.613599     -3.549792      7.761657
  H      -5.236299     -4.600536      6.513307
  N      -4.552651     -2.892241      4.935261
  N      -4.655261     -1.935030      5.617625
  H      -3.772476     -1.707197      6.608981
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.937472754134
  N      -3.263673     -3.858646      2.287657
  C      -3.209203     -4.865447      1.223590
  C      -2.806879     -6.193581      1.827756
  N      -3.716957     -6.467336      2.962378
  C      -4.998289     -7.045623      2.482943
  C      -6.097950     -6.645140      3.434448
  N      -6.064418     -5.183823      3.616320
  Mo     -4.245059     -4.470063      3.945777
  N      -3.259376     -5.392904      5.453819
  C      -2.330020     -6.425162      4.976394
  C      -3.075004     -7.316386      3.996261
  H      -1.956174     -7.063067      5.787023
  H      -1.435216     -5.984750      4.494077
  H      -3.865616     -7.852997      4.539368
  H      -2.415236     -8.061216      3.519282
  H      -7.057762     -6.988270      3.033926
  H      -5.971691     -7.164140      4.402999
  H      -5.209338     -6.614086      1.495818
  H      -4.908769     -8.140082      2.373726
  H      -2.478246     -4.610221      0.449228
  H      -4.184592     -4.947617      0.709488
  H      -1.782326     -6.111104      2.218322
  H      -2.839341     -7.024132      1.100205
  C       1.501839     -1.667220      2.191099
  N       0.324948     -0.914429      2.617424
  C      -0.447317     -1.585631      3.660698
  C      -1.239975     -2.811459      3.189392
  C      -2.383104     -2.635300      2.162508
  C      -1.778837     -2.456638      0.749624
  C      -2.796868     -2.146443     -0.354196
  C      -3.660133     -0.934888      0.001444
  C      -4.290427     -1.119611      1.381403
  C      -3.209203     -1.358041      2.434185
  C     -10.121243     -6.455773      5.883296
  N      -8.714366     -6.758937      5.633804
  C      -7.803220     -5.701193      6.066318
  C      -7.831226     -4.422634      5.226907
  C      -7.391029     -4.480451      3.744612
  C      -8.482067     -5.149009      2.875316
  C      -8.151081     -5.204388      1.375543
  C      -7.405606     -3.943715      0.900184
  C      -7.766453     -2.766782      1.803877
  C      -7.267811     -3.007534      3.236988
  C      -3.493875     -0.538315      8.443285
  N      -2.887277     -1.426983      7.425501
  C      -2.259038     -2.670296      7.983703
  C      -2.117161     -3.753038      6.911406
  C      -3.141078     -4.946446      6.878657
  C      -2.592339     -6.070227      7.796003
  C      -2.733358     -5.766281      9.291062
  C      -4.201681     -5.489063      9.698329
  C      -5.123417     -5.474909      8.476944
  C      -4.567899     -4.560796      7.388705
  H       2.161191     -1.972944      3.030724
  H       2.089414     -1.060913      1.489183
  H       1.192669     -2.579755      1.661226
  H       0.618561      0.001105      2.959333
  H       0.208555     -1.930882      4.494407
  H      -1.144323     -0.849184      4.090477
  H      -0.543182     -3.578045      2.807579
  H      -1.687957     -3.269842      4.079701
  H      -1.146724     -3.318123      0.481123
  H      -1.085446     -1.605986      0.847848
  H      -2.260760     -1.972738     -1.300418
  H      -3.461094     -3.008752     -0.528053
  H      -4.434714     -0.782125     -0.765971
  H      -3.033661     -0.025701      0.009569
  H      -4.890525     -0.237934      1.655141
  H      -4.976608     -1.980616      1.364904
  H      -3.645612     -1.386091      3.437200
  H      -2.510983     -0.505699      2.412107
  H     -10.320826     -6.105143      6.918070
  H     -10.470123     -5.673069      5.194054
  H     -10.727298     -7.352557      5.697433
  H      -8.467311     -7.613445      6.135613
  H      -8.009123     -5.394637      7.117402
  H      -6.785474     -6.119080      6.060819
  H      -7.173484     -3.699749      5.737351
  H      -8.838355     -3.974658      5.261887
  H      -8.750741     -6.135170      3.275418
  H      -9.378566     -4.524727      3.019234
  H      -9.096907     -5.312667      0.821948
  H      -7.559880     -6.101425      1.137135
  H      -7.643082     -3.725478     -0.151462
  H      -6.317074     -4.108762      0.952657
  H      -8.860504     -2.627498      1.792737
  H      -7.335752     -1.827796      1.424598
  H      -6.214753     -2.705562      3.302570
  H      -7.816298     -2.351960      3.930850
  H      -4.315865     -1.077220      8.930587
  H      -3.887953      0.355762      7.946378
  H      -2.747839     -0.247193      9.193529
  H      -2.176478     -0.905090      6.900094
  H      -2.888996     -2.989592      8.822468
  H      -1.284009     -2.384057      8.401430
  H      -2.146412     -3.271197      5.926551
  H      -1.109570     -4.188286      6.985196
  H      -1.531088     -6.249390      7.571404
  H      -3.127981     -7.008705      7.581048
  H      -2.334064     -6.622071      9.854231
  H      -2.085970     -4.917911      9.562741
  H      -4.549617     -6.239411     10.422956
  H      -4.274675     -4.515220     10.210905
  H      -6.127728     -5.128558      8.762162
  H      -5.260248     -6.495881      8.082169
  H      -4.595840     -3.532654      7.782792
  H      -5.243387     -4.559353      6.526590
  N      -4.560254     -2.902113      4.952368
  N      -4.644806     -1.947987      5.634585
  H      -3.721872     -1.686915      6.642397
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.938297614886
  N      -3.267523     -3.855526      2.283239
  C      -3.213506     -4.862130      1.217586
  C      -2.811768     -6.190694      1.822055
  N      -3.721431     -6.467226      2.956491
  C      -5.004818     -7.051896      2.485707
  C      -6.102290     -6.649029      3.441332
  N      -6.069883     -5.188850      3.608036
  Mo     -4.252784     -4.469557      3.934756
  N      -3.271571     -5.392749      5.447626
  C      -2.334208     -6.416420      4.967302
  C      -3.076268     -7.313125      3.990525
  H      -1.949612     -7.050353      5.776530
  H      -1.446637     -5.966413      4.479981
  H      -3.864703     -7.850351      4.535823
  H      -2.414385     -8.056729      3.514807
  H      -7.063560     -6.996621      3.047568
  H      -5.970853     -7.160126      4.413245
  H      -5.221058     -6.628359      1.495955
  H      -4.914629     -8.147057      2.384675
  H      -2.483815     -4.607496      0.442473
  H      -4.189841     -4.945170      0.705755
  H      -1.788004     -6.106723      2.214190
  H      -2.842571     -7.021778      1.095244
  C       1.501293     -1.686257      2.207366
  N       0.326256     -0.926412      2.626199
  C      -0.452915     -1.588078      3.671558
  C      -1.245732     -2.813155      3.200093
  C      -2.388607     -2.632506      2.163264
  C      -1.775554     -2.445483      0.753994
  C      -2.782212     -2.118246     -0.355810
  C      -3.647588     -0.910099      0.006031
  C      -4.288576     -1.109635      1.378997
  C      -3.216386     -1.357754      2.439056
  C     -10.142028     -6.408186      5.885512
  N      -8.738114     -6.725176      5.636440
  C      -7.818146     -5.670110      6.059651
  C      -7.838706     -4.401910      5.205613
  C      -7.397239     -4.485141      3.724973
  C      -8.487222     -5.172573      2.869875
  C      -8.157527     -5.251586      1.369990
  C      -7.409058     -4.000165      0.873812
  C      -7.771012     -2.806607      1.753440
  C      -7.276365     -3.021270      3.191220
  C      -3.487276     -0.554779      8.524522
  N      -2.922259     -1.426285      7.467055
  C      -2.260624     -2.672534      7.983226
  C      -2.133556     -3.739136      6.891604
  C      -3.144609     -4.943946      6.870967
  C      -2.575695     -6.064977      7.779148
  C      -2.690524     -5.763642      9.277215
  C      -4.150061     -5.484220      9.710975
  C      -5.093954     -5.478836      8.507199
  C      -4.565278     -4.568439      7.401139
  H       2.154251     -1.994689      3.050999
  H       2.096070     -1.083379      1.508554
  H       1.191230     -2.597455      1.675707
  H       0.623986     -0.009722      2.961741
  H       0.198127     -1.931621      4.509731
  H      -1.148034     -0.845953      4.094233
  H      -0.547411     -3.578140      2.817566
  H      -1.695042     -3.276558      4.094692
  H      -1.145651     -3.307715      0.482365
  H      -1.076877     -1.600768      0.865104
  H      -2.236046     -1.933449     -1.294155
  H      -3.446177     -2.976153     -0.548004
  H      -4.416680     -0.749356     -0.765241
  H      -3.021263     -0.001049      0.027832
  H      -4.892145     -0.231624      1.656699
  H      -4.974537     -1.972110      1.347996
  H      -3.661919     -1.393534      3.438662
  H      -2.517204     -0.505807      2.430542
  H     -10.336777     -6.047109      6.917632
  H     -10.485131     -5.628131      5.190381
  H     -10.756140     -7.301203      5.708262
  H      -8.497405     -7.576981      6.145437
  H      -8.021165     -5.351327      7.107633
  H      -6.803072     -6.094434      6.057260
  H      -7.177061     -3.675202      5.705788
  H      -8.843645     -3.948636      5.233534
  H      -8.751178     -6.153347      3.286310
  H      -9.385918     -4.549560      3.004793
  H      -9.103984     -5.365040      0.818515
  H      -7.569647     -6.154252      1.144246
  H      -7.644538     -3.800979     -0.182127
  H      -6.320066     -4.164537      0.932152
  H      -8.865019     -2.667113      1.737463
  H      -7.339319     -1.875336      1.357238
  H      -6.224218     -2.716794      3.256195
  H      -7.829551     -2.355481      3.871370
  H      -4.286215     -1.102771      9.038212
  H      -3.903526      0.345854      8.058450
  H      -2.709429     -0.274254      9.246255
  H      -2.233642     -0.891514      6.925946
  H      -2.858801     -3.012892      8.836787
  H      -1.276545     -2.377214      8.373306
  H      -2.192479     -3.243907      5.913862
  H      -1.119861     -4.164448      6.935663
  H      -1.517523     -6.239972      7.537063
  H      -3.111241     -7.004708      7.569663
  H      -2.283001     -6.621334      9.831555
  H      -2.036788     -4.917090      9.538807
  H      -4.483249     -6.230551     10.446586
  H      -4.214755     -4.507159     10.218318
  H      -6.093953     -5.134240      8.809668
  H      -5.234925     -6.502208      8.121821
  H      -4.593099     -3.536266      7.784412
  H      -5.257259     -4.581463      6.552264
  N      -4.577271     -2.901734      4.944338
  N      -4.654831     -1.945347      5.626851
  H      -3.720296     -1.693585      6.659644
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.939178522945
  N      -3.252701     -3.859073      2.287661
  C      -3.201473     -4.865161      1.220318
  C      -2.808694     -6.196496      1.824076
  N      -3.720632     -6.469441      2.957799
  C      -5.006660     -7.050376      2.488507
  C      -6.101295     -6.646312      3.442958
  N      -6.064283     -5.188642      3.606407
  Mo     -4.245151     -4.474564      3.936662
  N      -3.276710     -5.403733      5.457334
  C      -2.336360     -6.422850      4.973939
  C      -3.079443     -7.317653      3.993166
  H      -1.948579     -7.059479      5.780335
  H      -1.450379     -5.968379      4.487236
  H      -3.870560     -7.852347      4.536604
  H      -2.418395     -8.062737      3.518785
  H      -7.062719     -6.991844      3.047631
  H      -5.972688     -7.156991      4.415519
  H      -5.222561     -6.625906      1.498830
  H      -4.920717     -8.145904      2.387601
  H      -2.468751     -4.612984      0.447459
  H      -4.177075     -4.945088      0.706638
  H      -1.785198     -6.117779      2.217717
  H      -2.843750     -7.028516      1.098719
  C       1.497251     -1.649565      2.199564
  N       0.313299     -0.898086      2.607685
  C      -0.462360     -1.553377      3.660211
  C      -1.239706     -2.790157      3.197011
  C      -2.389021     -2.627193      2.158405
  C      -1.776061     -2.438709      0.748186
  C      -2.781590     -2.120866     -0.365094
  C      -3.659469     -0.920441     -0.007081
  C      -4.300900     -1.124193      1.364936
  C      -3.230900     -1.361399      2.429407
  C     -10.150417     -6.356213      5.891859
  N      -8.750358     -6.688545      5.641146
  C      -7.819520     -5.640165      6.058654
  C      -7.828386     -4.377617      5.197062
  C      -7.389067     -4.479527      3.716932
  C      -8.484782     -5.171111      2.872755
  C      -8.162678     -5.265660      1.370874
  C      -7.397051     -4.030161      0.862063
  C      -7.748266     -2.822175      1.725384
  C      -7.260932     -3.022463      3.167659
  C      -3.499013     -0.568695      8.536857
  N      -2.922434     -1.435119      7.478024
  C      -2.264797     -2.688181      7.994902
  C      -2.141333     -3.753435      6.902173
  C      -3.150368     -4.961862      6.881322
  C      -2.578399     -6.088251      7.780539
  C      -2.681575     -5.798099      9.281684
  C      -4.135212     -5.510577      9.727197
  C      -5.087542     -5.499565      8.530557
  C      -4.566790     -4.589481      7.419564
  H       2.151655     -1.942864      3.047469
  H       2.086991     -1.046497      1.496676
  H       1.199885     -2.568776      1.674627
  H       0.601730      0.026355      2.929779
  H       0.189466     -1.880945      4.504348
  H      -1.164775     -0.811455      4.070502
  H      -0.529147     -3.541996      2.811089
  H      -1.676971     -3.266106      4.092640
  H      -1.138991     -3.296831      0.480157
  H      -1.082161     -1.589951      0.858505
  H      -2.233546     -1.931380     -1.301395
  H      -3.436634     -2.984666     -0.559617
  H      -4.429607     -0.769360     -0.779199
  H      -3.042452     -0.005053      0.012777
  H      -4.914372     -0.252419      1.640293
  H      -4.978012     -1.993871      1.332658
  H      -3.682420     -1.401788      3.426366
  H      -2.540742     -0.501980      2.424574
  H     -10.338971     -5.988138      6.922700
  H     -10.486963     -5.575752      5.194027
  H     -10.774336     -7.243540      5.720614
  H      -8.516522     -7.539605      6.154476
  H      -8.018212     -5.314127      7.105177
  H      -6.808138     -6.073150      6.056445
  H      -7.156595     -3.654719      5.689809
  H      -8.827936     -3.912675      5.223193
  H      -8.750258     -6.147388      3.298693
  H      -9.380353     -4.543281      3.005563
  H      -9.113124     -5.366681      0.823863
  H      -7.590889     -6.179221      1.147272
  H      -7.628174     -3.840797     -0.196717
  H      -6.310426     -4.207969      0.925459
  H      -8.841116     -2.673880      1.705138
  H      -7.308102     -1.900132      1.317797
  H      -6.207329     -2.724249      3.238020
  H      -7.816124     -2.347648      3.837102
  H      -4.307556     -1.115909      9.034313
  H      -3.901211      0.338908      8.072296
  H      -2.726314     -0.303071      9.269009
  H      -2.222119     -0.895388      6.956184
  H      -2.861168     -3.026483      8.850284
  H      -1.279358     -2.390111      8.378669
  H      -2.206075     -3.254817      5.926193
  H      -1.126619     -4.176967      6.943629
  H      -1.521983     -6.264421      7.531567
  H      -3.117618     -7.024286      7.564324
  H      -2.277040     -6.663361      9.826402
  H      -2.019158     -4.959122      9.545872
  H      -4.466467     -6.256390     10.464157
  H      -4.191330     -4.533581     10.235427
  H      -6.083689     -5.150781      8.841362
  H      -5.237134     -6.521479      8.145729
  H      -4.590587     -3.556139      7.799950
  H      -5.266519     -4.604498      6.577204
  N      -4.594052     -2.905145      4.951573
  N      -4.663181     -1.949009      5.631623
  H      -3.696833     -1.675143      6.712817
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.939816687764
  N      -3.242048     -3.865392      2.292226
  C      -3.192675     -4.872467      1.224574
  C      -2.808573     -6.206840      1.828342
  N      -3.725469     -6.475801      2.959483
  C      -5.011665     -7.052785      2.486726
  C      -6.105463     -6.645898      3.437925
  N      -6.065754     -5.187958      3.598847
  Mo     -4.243297     -4.483037      3.937780
  N      -3.287541     -5.412439      5.466642
  C      -2.346832     -6.432216      4.983665
  C      -3.090502     -7.325020      3.999181
  H      -1.960827     -7.071041      5.789376
  H      -1.459370     -5.978121      4.499010
  H      -3.885570     -7.855727      4.540449
  H      -2.430348     -8.072903      3.528130
  H      -7.066569     -6.990307      3.040919
  H      -5.979938     -7.155883      4.411406
  H      -5.224682     -6.626804      1.496937
  H      -4.928783     -8.148588      2.385577
  H      -2.457044     -4.622747      0.453666
  H      -4.167492     -4.949688      0.708807
  H      -1.786005     -6.133775      2.225350
  H      -2.846337     -7.039255      1.103638
  C       1.500179     -1.632831      2.192132
  N       0.312020     -0.885096      2.594360
  C      -0.463399     -1.537084      3.649583
  C      -1.232995     -2.779661      3.190301
  C      -2.387561     -2.627483      2.156027
  C      -1.780092     -2.435566      0.743595
  C      -2.790878     -2.126581     -0.366825
  C      -3.674838     -0.930677     -0.007296
  C      -4.309370     -1.135942      1.367702
  C      -3.235983     -1.367462      2.429574
  C     -10.144522     -6.369418      5.875988
  N      -8.742791     -6.694118      5.624518
  C      -7.817284     -5.642106      6.045735
  C      -7.830296     -4.377479      5.187449
  C      -7.389853     -4.477525      3.706940
  C      -8.486554     -5.167349      2.862583
  C      -8.168672     -5.260022      1.359019
  C      -7.391899     -4.031265      0.852780
  C      -7.739831     -2.820648      1.713760
  C      -7.259708     -3.020390      3.158723
  C      -3.455107     -0.559512      8.572994
  N      -2.898623     -1.424268      7.499655
  C      -2.254456     -2.694408      8.001385
  C      -2.150893     -3.753381      6.899676
  C      -3.159017     -4.963600      6.888125
  C      -2.586144     -6.087652      7.789414
  C      -2.685691     -5.797624      9.290850
  C      -4.136653     -5.502641      9.739281
  C      -5.091457     -5.492301      8.544853
  C      -4.571547     -4.586883      7.429285
  H       2.153649     -1.920680      3.042643
  H       2.089033     -1.028779      1.489298
  H       1.209518     -2.554681      1.668108
  H       0.597078      0.042348      2.910616
  H       0.188146     -1.856972      4.496998
  H      -1.168540     -0.794495      4.053561
  H      -0.515931     -3.522729      2.799468
  H      -1.659294     -3.263722      4.084763
  H      -1.136298     -3.288432      0.474911
  H      -1.091457     -1.582169      0.851417
  H      -2.247283     -1.935423     -1.305365
  H      -3.441071     -2.994934     -0.557214
  H      -4.449858     -0.786087     -0.775770
  H      -3.063545     -0.011363      0.007290
  H      -4.926841     -0.267553      1.644747
  H      -4.981642     -2.008880      1.338100
  H      -3.685994     -1.411396      3.427225
  H      -2.551169     -0.503675      2.424427
  H     -10.334892     -6.005083      6.907842
  H     -10.484548     -5.588448      5.180421
  H     -10.764316     -7.259153      5.702307
  H      -8.504156     -7.545026      6.136096
  H      -8.017835     -5.320423      7.093257
  H      -6.803564     -6.069700      6.042028
  H      -7.158912     -3.654620      5.680800
  H      -8.830424     -3.914023      5.214482
  H      -8.751338     -6.144521      3.286706
  H      -9.381396     -4.539145      2.998030
  H      -9.121439     -5.347765      0.813726
  H      -7.607795     -6.178908      1.129178
  H      -7.617693     -3.841114     -0.207060
  H      -6.307363     -4.217538      0.920940
  H      -8.832236     -2.668906      1.689865
  H      -7.295349     -1.900789      1.306183
  H      -6.206052     -2.724337      3.237309
  H      -7.819146     -2.345684      3.824696
  H      -4.269354     -1.097781      9.070297
  H      -3.842874      0.360316      8.120684
  H      -2.670881     -0.318247      9.301109
  H      -2.190033     -0.888423      6.984148
  H      -2.846906     -3.031218      8.859946
  H      -1.262277     -2.407640      8.376139
  H      -2.234345     -3.247333      5.928787
  H      -1.135600     -4.177349      6.921669
  H      -1.530062     -6.264862      7.539780
  H      -3.126270     -7.022874      7.571940
  H      -2.284699     -6.665488      9.834131
  H      -2.017870     -4.962653      9.554342
  H      -4.468677     -6.244668     10.479687
  H      -4.188319     -4.523327     10.243419
  H      -6.085652     -5.138659      8.857010
  H      -5.246751     -6.514622      8.163419
  H      -4.588178     -3.551706      7.805217
  H      -5.275925     -4.602313      6.590923
  N      -4.618165     -2.911345      4.951380
  N      -4.690423     -1.956671      5.628558
  H      -3.702931     -1.665538      6.746366
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.941194560320
  N      -3.230424     -3.879874      2.292247
  C      -3.187479     -4.890900      1.230201
  C      -2.817566     -6.231287      1.841362
  N      -3.739888     -6.495252      2.969679
  C      -5.027242     -7.065817      2.495008
  C      -6.115635     -6.639194      3.448683
  N      -6.066426     -5.176854      3.591079
  Mo     -4.236531     -4.490380      3.931865
  N      -3.285895     -5.416463      5.461504
  C      -2.360223     -6.454038      4.984969
  C      -3.113827     -7.344130      4.013660
  H      -1.981682     -7.089459      5.796264
  H      -1.467681     -6.017931      4.493207
  H      -3.914823     -7.859496      4.560750
  H      -2.462954     -8.103923      3.548767
  H      -7.082722     -6.981789      3.065014
  H      -5.984590     -7.140807      4.426103
  H      -5.238374     -6.646679      1.502004
  H      -4.950796     -8.162927      2.403532
  H      -2.448101     -4.650439      0.459215
  H      -4.163050     -4.960798      0.714581
  H      -1.796411     -6.169491      2.243873
  H      -2.859056     -7.062679      1.115715
  C       1.510077     -1.590892      2.219329
  N       0.304602     -0.871834      2.620660
  C      -0.468478     -1.549867      3.660159
  C      -1.225813     -2.792611      3.181256
  C      -2.380161     -2.642823      2.147120
  C      -1.777652     -2.453380      0.733857
  C      -2.793678     -2.150722     -0.372279
  C      -3.675884     -0.953094     -0.011622
  C      -4.304523     -1.154135      1.366584
  C      -3.229534     -1.386867      2.426062
  C     -10.125936     -6.392963      5.859194
  N      -8.720613     -6.703498      5.608675
  C      -7.805035     -5.645082      6.038655
  C      -7.827462     -4.372642      5.189679
  C      -7.386994     -4.459392      3.705816
  C      -8.487510     -5.141629      2.860194
  C      -8.178694     -5.223654      1.353732
  C      -7.402168     -3.993041      0.852885
  C      -7.746573     -2.789189      1.724290
  C      -7.255809     -2.998884      3.164135
  C      -3.447666     -0.526703      8.566367
  N      -2.923130     -1.412575      7.494450
  C      -2.288586     -2.684207      8.003526
  C      -2.166544     -3.735692      6.895279
  C      -3.152443     -4.961285      6.882843
  C      -2.562344     -6.077008      7.780133
  C      -2.664424     -5.793386      9.282911
  C      -4.117637     -5.509395      9.734000
  C      -5.074046     -5.517286      8.540762
  C      -4.570382     -4.605889      7.422217
  H       2.159326     -1.881453      3.072096
  H       2.095386     -0.963897      1.533790
  H       1.243085     -2.508505      1.675571
  H       0.569213      0.055480      2.954091
  H       0.180578     -1.875221      4.507515
  H      -1.181749     -0.819068      4.070970
  H      -0.504889     -3.528561      2.784969
  H      -1.648059     -3.277462      4.073730
  H      -1.131503     -3.304993      0.466201
  H      -1.091060     -1.597764      0.838068
  H      -2.254948     -1.962713     -1.314229
  H      -3.444093     -3.020672     -0.556450
  H      -4.455262     -0.810316     -0.775925
  H      -3.064042     -0.034080     -0.003426
  H      -4.919601     -0.284875      1.646064
  H      -4.978899     -2.025324      1.338539
  H      -3.679061     -1.438574      3.423745
  H      -2.547991     -0.520576      2.425148
  H     -10.322595     -6.039982      6.893720
  H     -10.470454     -5.608610      5.169791
  H     -10.737617     -7.286292      5.675434
  H      -8.476712     -7.556089      6.115357
  H      -8.008602     -5.335117      7.089149
  H      -6.786994     -6.062362      6.030929
  H      -7.159776     -3.649740      5.686789
  H      -8.829954     -3.915227      5.220348
  H      -8.752173     -6.120873      3.278061
  H      -9.380466     -4.512960      3.004512
  H      -9.135346     -5.301908      0.813747
  H      -7.623151     -6.142831      1.111689
  H      -7.631230     -3.795999     -0.204978
  H      -6.318048     -4.180601      0.916537
  H      -8.839462     -2.639124      1.709352
  H      -7.306421     -1.865669      1.320172
  H      -6.199165     -2.712234      3.233476
  H      -7.803100     -2.323296      3.838976
  H      -4.262367     -1.044838      9.083309
  H      -3.826418      0.395756      8.111852
  H      -2.647634     -0.292742      9.280015
  H      -2.210430     -0.895331      6.964124
  H      -2.898244     -3.023946      8.848728
  H      -1.301930     -2.401971      8.397346
  H      -2.274682     -3.223158      5.930510
  H      -1.141835     -4.136335      6.906324
  H      -1.503967     -6.240004      7.529697
  H      -3.091579     -7.016809      7.556478
  H      -2.257618     -6.661758      9.821070
  H      -2.001155     -4.955465      9.548969
  H      -4.440363     -6.249106     10.480637
  H      -4.178505     -4.526710     10.230504
  H      -6.074824     -5.180452      8.851752
  H      -5.208798     -6.543284      8.161149
  H      -4.601064     -3.569022      7.790391
  H      -5.276409     -4.637541      6.586107
  N      -4.595840     -2.905047      4.932157
  N      -4.710104     -1.951349      5.603661
  H      -3.717822     -1.646038      6.753342
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.942057319157
  N      -3.224987     -3.887969      2.293410
  C      -3.184979     -4.899498      1.231993
  C      -2.823445     -6.244177      1.841942
  N      -3.750194     -6.509541      2.966626
  C      -5.037468     -7.073368      2.486428
  C      -6.123660     -6.641150      3.442539
  N      -6.066999     -5.177678      3.587279
  Mo     -4.231806     -4.500495      3.926970
  N      -3.276475     -5.425877      5.451671
  C      -2.362498     -6.474232      4.972265
  C      -3.127650     -7.360859      4.009539
  H      -1.984046     -7.110178      5.782562
  H      -1.469343     -6.048273      4.473032
  H      -3.931392     -7.866770      4.561605
  H      -2.485145     -8.127976      3.544618
  H      -7.094021     -6.978793      3.062554
  H      -5.991607     -7.146670      4.417647
  H      -5.245055     -6.652384      1.493594
  H      -4.965660     -8.170750      2.394166
  H      -2.442204     -4.662448      0.462860
  H      -4.160128     -4.965162      0.714337
  H      -1.803382     -6.189707      2.248260
  H      -2.866112     -7.071878      1.111959
  C       1.491705     -1.513922      2.271661
  N       0.263707     -0.827147      2.660150
  C      -0.506960     -1.528915      3.684987
  C      -1.235150     -2.782160      3.189360
  C      -2.380088     -2.649026      2.142165
  C      -1.761063     -2.473492      0.735399
  C      -2.762762     -2.185160     -0.387150
  C      -3.653785     -0.987097     -0.050323
  C      -4.298536     -1.175349      1.321956
  C      -3.236652     -1.393566      2.397718
  C     -10.147059     -6.357133      5.869303
  N      -8.747063     -6.689008      5.616169
  C      -7.814751     -5.644348      6.045266
  C      -7.822077     -4.369672      5.198167
  C      -7.384798     -4.456337      3.711674
  C      -8.491550     -5.131829      2.868954
  C      -8.186233     -5.215158      1.362395
  C      -7.403441     -3.988133      0.862224
  C      -7.744147     -2.783516      1.734204
  C      -7.249417     -2.995838      3.171784
  C      -3.424979     -0.532178      8.576175
  N      -2.922692     -1.426824      7.500724
  C      -2.284848     -2.699279      8.003948
  C      -2.159485     -3.739916      6.885397
  C      -3.137431     -4.969569      6.873207
  C      -2.543218     -6.079660      7.773079
  C      -2.646064     -5.791134      9.274943
  C      -4.099618     -5.505134      9.725713
  C      -5.056826     -5.525968      8.533250
  C      -4.558456     -4.618633      7.409134
  H       2.132801     -1.799147      3.132453
  H       2.074121     -0.865709      1.603561
  H       1.255824     -2.431406      1.713071
  H       0.499841      0.104672      3.002357
  H       0.137809     -1.846806      4.538667
  H      -1.239414     -0.814605      4.091600
  H      -0.498450     -3.503995      2.796379
  H      -1.658719     -3.273563      4.076721
  H      -1.110374     -3.327302      0.485982
  H      -1.077712     -1.614930      0.839410
  H      -2.211414     -2.003735     -1.323101
  H      -3.407224     -3.059370     -0.572741
  H      -4.424420     -0.855568     -0.825460
  H      -3.045400     -0.065695     -0.044997
  H      -4.919969     -0.305496      1.585254
  H      -4.970224     -2.048901      1.294069
  H      -3.699959     -1.440506      3.388421
  H      -2.560025     -0.523319      2.399482
  H     -10.337267     -6.003993      6.904941
  H     -10.479758     -5.565694      5.182205
  H     -10.772775     -7.240344      5.683632
  H      -8.516390     -7.545996      6.121520
  H      -8.011039     -5.334431      7.097171
  H      -6.802688     -6.075494      6.033525
  H      -7.145529     -3.655554      5.695871
  H      -8.819334     -3.901009      5.231124
  H      -8.760549     -6.109548      3.286947
  H      -9.380976     -4.498482      3.015193
  H      -9.144700     -5.284819      0.824327
  H      -7.638067     -6.138428      1.118254
  H      -7.630320     -3.790402     -0.195995
  H      -6.320004     -4.179643      0.927693
  H      -8.836835     -2.631351      1.722605
  H      -7.303290     -1.860519      1.329437
  H      -6.190528     -2.715868      3.236151
  H      -7.789923     -2.317948      3.849859
  H      -4.231474     -1.045516      9.110565
  H      -3.808726      0.388888      8.123418
  H      -2.610546     -0.298334      9.272779
  H      -2.218071     -0.918687      6.950592
  H      -2.898185     -3.045733      8.843656
  H      -1.300718     -2.416855      8.403001
  H      -2.285360     -3.221236      5.926092
  H      -1.130675     -4.129232      6.884112
  H      -1.484557     -6.241721      7.522939
  H      -3.071592     -7.020257      7.551428
  H      -2.239902     -6.658608      9.815046
  H      -1.981995     -4.952567      9.538023
  H      -4.420086     -6.237241     10.480681
  H      -4.161755     -4.517463     10.212270
  H      -6.060232     -5.194368      8.841557
  H      -5.182214     -6.555111      8.159105
  H      -4.596645     -3.578905      7.767688
  H      -5.263599     -4.661992      6.572547
  N      -4.592262     -2.909000      4.921999
  N      -4.724176     -1.958137      5.589686
  H      -3.715201     -1.654962      6.779540
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.942617937666
  N      -3.221566     -3.898411      2.295740
  C      -3.185507     -4.910169      1.234302
  C      -2.831562     -6.257550      1.842981
  N      -3.761247     -6.522513      2.965847
  C      -5.049998     -7.080240      2.483903
  C      -6.134735     -6.640218      3.440411
  N      -6.069014     -5.175947      3.584855
  Mo     -4.228361     -4.508985      3.924970
  N      -3.266375     -5.433441      5.443476
  C      -2.364225     -6.492218      4.963517
  C      -3.140864     -7.375529      4.008143
  H      -1.987547     -7.128269      5.774605
  H      -1.469725     -6.076484      4.458503
  H      -3.946833     -7.872720      4.565145
  H      -2.506763     -8.149746      3.543044
  H      -7.108013     -6.972300      3.062905
  H      -6.003833     -7.147334      4.414767
  H      -5.254103     -6.659855      1.490243
  H      -4.983698     -8.178098      2.393348
  H      -2.439913     -4.677139      0.466768
  H      -4.160214     -4.971347      0.714861
  H      -1.811763     -6.209299      2.250683
  H      -2.876484     -7.082049      1.109394
  C       1.460856     -1.436295      2.326575
  N       0.211560     -0.780772      2.700645
  C      -0.554867     -1.504489      3.712721
  C      -1.251422     -2.769973      3.203867
  C      -2.383262     -2.655809      2.140890
  C      -1.742400     -2.491566      0.742902
  C      -2.723183     -2.212587     -0.400764
  C      -3.627482     -1.018204     -0.087958
  C      -4.296111     -1.201746      1.273292
  C      -3.252203     -1.403327      2.369921
  C     -10.155771     -6.327384      5.882060
  N      -8.759467     -6.672407      5.626130
  C      -7.816728     -5.635056      6.050131
  C      -7.817739     -4.361015      5.201683
  C      -7.383709     -4.449842      3.714100
  C      -8.495357     -5.120977      2.874182
  C      -8.191918     -5.207266      1.367989
  C      -7.407387     -3.981811      0.866197
  C      -7.745219     -2.776422      1.738569
  C      -7.244425     -2.989837      3.173622
  C      -3.388050     -0.529137      8.569135
  N      -2.908732     -1.440298      7.497599
  C      -2.279335     -2.714547      8.004447
  C      -2.148373     -3.751553      6.882813
  C      -3.125022     -4.980604      6.866280
  C      -2.530237     -6.091417      7.763987
  C      -2.629804     -5.801339      9.265855
  C      -4.081981     -5.510174      9.719213
  C      -5.042660     -5.536839      8.529500
  C      -4.548670     -4.632387      7.401186
  H       2.094010     -1.713891      3.195770
  H       2.039394     -0.769606      1.673470
  H       1.255001     -2.354608      1.757281
  H       0.418735      0.155861      3.048430
  H       0.086381     -1.812187      4.572945
  H      -1.308172     -0.808325      4.113433
  H      -0.498302     -3.478915      2.818785
  H      -1.680188     -3.265819      4.085979
  H      -1.087560     -3.347591      0.512198
  H      -1.062556     -1.630604      0.851368
  H      -2.153545     -2.031637     -1.325848
  H      -3.358880     -3.090700     -0.596803
  H      -4.384077     -0.896307     -0.878353
  H      -3.025051     -0.092891     -0.076944
  H      -4.928575     -0.334656      1.518982
  H      -4.961229     -2.080393      1.239907
  H      -3.733839     -1.447487      3.351828
  H      -2.582937     -0.527440      2.377646
  H     -10.340789     -5.971624      6.917751
  H     -10.482677     -5.533781      5.194689
  H     -10.789730     -7.205137      5.698347
  H      -8.536047     -7.530714      6.132355
  H      -8.006521     -5.322853      7.102550
  H      -6.808308     -6.074635      6.034753
  H      -7.136964     -3.650172      5.697938
  H      -8.812649     -3.887358      5.235703
  H      -8.768381     -6.096804      3.293981
  H      -9.382006     -4.483728      3.020639
  H      -9.151245     -5.274633      0.831051
  H      -7.646495     -6.132400      1.124882
  H      -7.634214     -3.784592     -0.192135
  H      -6.324005     -4.174326      0.931766
  H      -8.837760     -2.623123      1.730964
  H      -7.304776     -1.853803      1.332357
  H      -6.183900     -2.714654      3.230294
  H      -7.777522     -2.308929      3.854612
  H      -4.190459     -1.031290      9.120238
  H      -3.771579      0.389610      8.111715
  H      -2.561832     -0.294314      9.251017
  H      -2.207962     -0.948759      6.927365
  H      -2.903945     -3.060268      8.836017
  H      -1.299091     -2.436244      8.415191
  H      -2.276491     -3.231494      5.924590
  H      -1.118379     -4.136967      6.881363
  H      -1.472700     -6.256434      7.510734
  H      -3.061747     -7.030674      7.544473
  H      -2.225866     -6.669934      9.805764
  H      -1.962425     -4.964650      9.526728
  H      -4.401251     -6.236179     10.480499
  H      -4.141050     -4.519237     10.199857
  H      -6.046627     -5.208053      8.838560
  H      -5.163425     -6.567648      8.158330
  H      -4.593747     -3.590852      7.753745
  H      -5.252707     -4.684255      6.563920
  N      -4.582655     -2.910711      4.911879
  N      -4.730861     -1.960860      5.576535
  H      -3.711226     -1.668250      6.791528
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943056132358
  N      -3.217217     -3.909198      2.294501
  C      -3.185903     -4.920907      1.232618
  C      -2.836583     -6.269528      1.838967
  N      -3.766869     -6.535110      2.961955
  C      -5.058495     -7.087464      2.481811
  C      -6.141164     -6.640584      3.439786
  N      -6.067050     -5.175909      3.584602
  Mo     -4.220393     -4.519411      3.921064
  N      -3.251178     -5.443121      5.433608
  C      -2.359052     -6.509981      4.952684
  C      -3.146194     -7.390024      4.002234
  H      -1.982948     -7.146461      5.763736
  H      -1.463812     -6.101815      4.443147
  H      -3.953214     -7.880820      4.563638
  H      -2.519831     -8.169738      3.535448
  H      -7.116991     -6.967068      3.064404
  H      -6.010936     -7.149524      4.413240
  H      -5.261263     -6.667999      1.487562
  H      -4.997401     -8.185726      2.392986
  H      -2.439057     -4.691084      0.465233
  H      -4.160812     -4.978870      0.713025
  H      -1.816330     -6.225229      2.245790
  H      -2.883778     -7.090964      1.102009
  C       1.420265     -1.339569      2.379570
  N       0.147279     -0.722180      2.738354
  C      -0.610240     -1.471494      3.738055
  C      -1.267750     -2.752682      3.217073
  C      -2.386020     -2.662247      2.136987
  C      -1.721861     -2.512683      0.748377
  C      -2.679871     -2.248080     -0.418384
  C      -3.599610     -1.058483     -0.134950
  C      -4.293966     -1.235246      1.214196
  C      -3.270202     -1.414027      2.333784
  C     -10.167419     -6.277526      5.902799
  N      -8.777784     -6.644494      5.641150
  C      -7.817322     -5.620942      6.058501
  C      -7.805337     -4.348469      5.208084
  C      -7.377821     -4.443558      3.719370
  C      -8.498114     -5.108689      2.885487
  C      -8.200514     -5.200488      1.378827
  C      -7.410974     -3.980068      0.872277
  C      -7.740431     -2.771389      1.743638
  C      -7.231912     -2.985263      3.175840
  C      -3.361478     -0.542840      8.570931
  N      -2.887858     -1.461596      7.503185
  C      -2.271748     -2.740970      8.011850
  C      -2.135250     -3.769735      6.883395
  C      -3.112205     -4.996613      6.858832
  C      -2.522584     -6.109484      7.757002
  C      -2.621023     -5.816619      9.258539
  C      -4.071229     -5.513374      9.710600
  C      -5.033275     -5.544300      8.522098
  C      -4.538692     -4.646411      7.388814
  H       2.046916     -1.605427      3.257108
  H       1.990325     -0.652375      1.740465
  H       1.249064     -2.259368      1.801176
  H       0.320292      0.219793      3.090245
  H       0.029348     -1.765566      4.604347
  H      -1.387986     -0.798732      4.132776
  H      -0.494762     -3.445293      2.842014
  H      -1.700051     -3.255487      4.093601
  H      -1.062327     -3.370946      0.539854
  H      -1.046712     -1.648396      0.858972
  H      -2.091077     -2.069444     -1.331893
  H      -3.304985     -3.131681     -0.622629
  H      -4.340486     -0.950164     -0.942033
  H      -3.005203     -0.128034     -0.120045
  H      -4.939411     -0.371790      1.438006
  H      -4.950359     -2.120623      1.177614
  H      -3.771853     -1.452738      3.305914
  H      -2.609771     -0.531548      2.344743
  H     -10.342772     -5.918537      6.939103
  H     -10.484903     -5.479405      5.216264
  H     -10.815566     -7.145484      5.722030
  H      -8.565961     -7.505493      6.147634
  H      -7.997171     -5.304417      7.111398
  H      -6.815750     -6.075666      6.038366
  H      -7.115291     -3.644496      5.701484
  H      -8.795013     -3.864065      5.244327
  H      -8.777488     -6.081218      3.309028
  H      -9.379703     -4.464758      3.033386
  H      -9.162094     -5.263128      0.845259
  H      -7.661504     -6.129403      1.136384
  H      -7.638487     -3.784198     -0.186146
  H      -6.328292     -4.177562      0.936931
  H      -8.832289     -2.613421      1.741299
  H      -7.298115     -1.851262      1.333833
  H      -6.169208     -2.717008      3.222760
  H      -7.755095     -2.299149      3.859306
  H      -4.167368     -1.039229      9.122275
  H      -3.739103      0.376313      8.109698
  H      -2.533759     -0.311402      9.251651
  H      -2.184546     -0.980302      6.926558
  H      -2.912350     -3.087372      8.830756
  H      -1.297054     -2.469888      8.439456
  H      -2.264303     -3.244869      5.927929
  H      -1.104634     -4.153065      6.880321
  H      -1.466216     -6.280431      7.503075
  H      -3.059059     -7.046480      7.539988
  H      -2.224843     -6.687924      9.799766
  H      -1.947163     -4.984992      9.518935
  H      -4.393746     -6.230352     10.479006
  H      -4.124186     -4.518055     10.183304
  H      -6.036866     -5.214067      8.830217
  H      -5.153215     -6.576901      8.155769
  H      -4.589079     -3.602211      7.733440
  H      -5.238994     -4.706452      6.548717
  N      -4.570849     -2.914406      4.900330
  N      -4.729994     -1.965153      5.562653
  H      -3.690357     -1.683084      6.806748
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943336392467
  N      -3.216725     -3.919706      2.291988
  C      -3.188353     -4.932637      1.230752
  C      -2.842428     -6.280972      1.836480
  N      -3.772862     -6.546656      2.960098
  C      -5.068214     -7.093509      2.483784
  C      -6.148959     -6.638281      3.442526
  N      -6.066912     -5.173228      3.586942
  Mo     -4.213026     -4.528848      3.917351
  N      -3.235548     -5.450992      5.423871
  C      -2.354110     -6.526659      4.944307
  C      -3.151716     -7.403504      3.998199
  H      -1.980110     -7.163015      5.756524
  H      -1.457245     -6.126697      4.431440
  H      -3.959590     -7.888189      4.564030
  H      -2.533431     -8.188672      3.529482
  H      -7.127061     -6.958852      3.067927
  H      -6.020411     -7.148129      4.415724
  H      -5.269678     -6.676439      1.488292
  H      -5.013075     -8.192290      2.398371
  H      -2.439941     -4.706622      0.463568
  H      -4.162828     -4.988387      0.710088
  H      -1.821802     -6.238592      2.242403
  H      -2.890720     -7.100216      1.097026
  C       1.375629     -1.259370      2.426470
  N       0.083158     -0.673093      2.767878
  C      -0.666019     -1.440967      3.759496
  C      -1.286503     -2.738085      3.232175
  C      -2.390572     -2.668594      2.135743
  C      -1.702370     -2.530842      0.757529
  C      -2.634254     -2.268526     -0.431900
  C      -3.564772     -1.082236     -0.172445
  C      -4.287723     -1.258208      1.161616
  C      -3.286280     -1.422798      2.303433
  C     -10.175639     -6.241624      5.920687
  N      -8.790412     -6.621931      5.655022
  C      -7.818637     -5.606505      6.065639
  C      -7.799791     -4.336519      5.211955
  C      -7.375220     -4.437324      3.723643
  C      -8.499446     -5.102307      2.894098
  C      -8.204497     -5.200563      1.387804
  C      -7.415968     -3.981842      0.875503
  C      -7.742635     -2.770311      1.744542
  C      -7.226340     -2.981297      3.174591
  C      -3.326527     -0.559092      8.575615
  N      -2.860363     -1.484198      7.509971
  C      -2.256079     -2.768612      8.017388
  C      -2.122082     -3.787976      6.880441
  C      -3.101234     -5.010883      6.851167
  C      -2.518071     -6.125923      7.750569
  C      -2.613989     -5.828812      9.251702
  C      -4.060702     -5.507233      9.702335
  C      -5.026070     -5.543214      8.516732
  C      -4.530741     -4.656109      7.375280
  H       1.995546     -1.510936      3.312954
  H       1.938602     -0.558558      1.795995
  H       1.233490     -2.182708      1.845886
  H       0.225925      0.274466      3.118147
  H      -0.027665     -1.719866      4.631782
  H      -1.466402     -0.790055      4.146500
  H      -0.495840     -3.417250      2.869916
  H      -1.723437     -3.245408      4.104434
  H      -1.043578     -3.394014      0.566979
  H      -1.027670     -1.667102      0.874703
  H      -2.024123     -2.088657     -1.331078
  H      -3.252099     -3.153302     -0.651224
  H      -4.287141     -0.979728     -0.996868
  H      -2.975252     -0.148924     -0.146499
  H      -4.942735     -0.397284      1.366707
  H      -4.938359     -2.147512      1.117233
  H      -3.807727     -1.456955      3.265172
  H      -2.630737     -0.536827      2.320112
  H     -10.344648     -5.880268      6.957280
  H     -10.488020     -5.441362      5.234329
  H     -10.832199     -7.103791      5.742489
  H      -8.585386     -7.484044      6.162227
  H      -7.991474     -5.285205      7.118306
  H      -6.821839     -6.071396      6.042712
  H      -7.106521     -3.634368      5.703490
  H      -8.787475     -3.847895      5.247814
  H      -8.782071     -6.072058      3.322268
  H      -9.378912     -4.455191      3.040969
  H      -9.166969     -5.265898      0.856062
  H      -7.665629     -6.130388      1.149020
  H      -7.644152     -3.789498     -0.183392
  H      -6.333167     -4.179466      0.940204
  H      -8.834340     -2.611651      1.746105
  H      -7.301334     -1.851429      1.330817
  H      -6.162714     -2.715960      3.210719
  H      -7.741687     -2.290199      3.859013
  H      -4.133176     -1.051854      9.129333
  H      -3.702260      0.359255      8.111403
  H      -2.495967     -0.328393      9.252642
  H      -2.158394     -1.011637      6.924265
  H      -2.910540     -3.114907      8.825087
  H      -1.285619     -2.506576      8.459155
  H      -2.257271     -3.257238      5.929256
  H      -1.091488     -4.170969      6.866540
  H      -1.463327     -6.303931      7.494973
  H      -3.060054     -7.060959      7.538679
  H      -2.229396     -6.703996      9.794941
  H      -1.930301     -5.005168      9.511623
  H      -4.387927     -6.211163     10.480750
  H      -4.103830     -4.505950     10.164023
  H      -6.027847     -5.208636      8.825264
  H      -5.148502     -6.578420      8.158669
  H      -4.587432     -3.608316      7.708427
  H      -5.226112     -4.727185      6.531735
  N      -4.556701     -2.915238      4.884517
  N      -4.728907     -1.965939      5.543755
  H      -3.671161     -1.698878      6.819628
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943215896327
  N      -3.214267     -3.921613      2.290275
  C      -3.185885     -4.933500      1.228028
  C      -2.846369     -6.283160      1.831796
  N      -3.779146     -6.549572      2.953423
  C      -5.076127     -7.090361      2.474759
  C      -6.154935     -6.638295      3.436585
  N      -6.067481     -5.175357      3.589400
  Mo     -4.209054     -4.534976      3.913019
  N      -3.231970     -5.459356      5.417038
  C      -2.360927     -6.544763      4.942366
  C      -3.162850     -7.412705      3.989480
  H      -1.999391     -7.185934      5.756516
  H      -1.455764     -6.154443      4.436625
  H      -3.974578     -7.894986      4.552063
  H      -2.549592     -8.200574      3.518532
  H      -7.133590     -6.953440      3.059439
  H      -6.027450     -7.154727      4.406538
  H      -5.276669     -6.666791      1.481839
  H      -5.023731     -8.188740      2.383161
  H      -2.432330     -4.710995      0.464521
  H      -4.157462     -4.983478      0.701429
  H      -1.826233     -6.244300      2.239219
  H      -2.895280     -7.099745      1.089349
  C       1.362343     -1.218205      2.443305
  N       0.060039     -0.651959      2.781720
  C      -0.679145     -1.433225      3.769985
  C      -1.284108     -2.736685      3.238451
  C      -2.385729     -2.670073      2.138823
  C      -1.692420     -2.534987      0.762886
  C      -2.620786     -2.278366     -0.430694
  C      -3.552093     -1.091204     -0.178886
  C      -4.280121     -1.262522      1.153050
  C      -3.282129     -1.423173      2.298345
  C     -10.164558     -6.244471      5.945292
  N      -8.779562     -6.621129      5.673555
  C      -7.808555     -5.601719      6.074946
  C      -7.796014     -4.334911      5.216312
  C      -7.374642     -4.437551      3.728167
  C      -8.503057     -5.099184      2.900091
  C      -8.210181     -5.199691      1.393693
  C      -7.415762     -3.985180      0.881545
  C      -7.739915     -2.771215      1.748339
  C      -7.222245     -2.982764      3.178005
  C      -3.310092     -0.552162      8.556803
  N      -2.833782     -1.482552      7.499119
  C      -2.263043     -2.779912      8.013298
  C      -2.129742     -3.794061      6.871315
  C      -3.103774     -5.019121      6.844796
  C      -2.521790     -6.129791      7.750165
  C      -2.623580     -5.828998      9.250435
  C      -4.070920     -5.499408      9.693352
  C      -5.034158     -5.542563      8.506118
  C      -4.536205     -4.661631      7.361466
  H       1.985348     -1.456907      3.331122
  H       1.914775     -0.510886      1.810835
  H       1.234545     -2.145578      1.866101
  H       0.186130      0.297484      3.133123
  H      -0.036515     -1.707984      4.640493
  H      -1.489005     -0.796055      4.160185
  H      -0.486740     -3.409365      2.879160
  H      -1.719798     -3.249433      4.109741
  H      -1.031625     -3.397532      0.577005
  H      -1.020893     -1.668707      0.878765
  H      -2.008332     -2.102780     -1.329105
  H      -3.238190     -3.164222     -0.647193
  H      -4.270874     -0.991471     -1.006774
  H      -2.962598     -0.157917     -0.153568
  H      -4.934291     -0.399596      1.352514
  H      -4.931788     -2.150698      1.110225
  H      -3.805112     -1.452377      3.259088
  H      -2.625085     -0.538578      2.311417
  H     -10.329667     -5.881589      6.982003
  H     -10.483173     -5.446761      5.258894
  H     -10.819168     -7.109126      5.772112
  H      -8.569401     -7.480984      6.182479
  H      -7.977763     -5.275754      7.126739
  H      -6.811246     -6.065254      6.050142
  H      -7.104284     -3.628899      5.704584
  H      -8.785312     -3.849661      5.253308
  H      -8.790994     -6.066692      3.329798
  H      -9.379221     -4.447668      3.047450
  H      -9.173352     -5.261260      0.862724
  H      -7.675478     -6.131738      1.154854
  H      -7.638553     -3.793902     -0.178635
  H      -6.334264     -4.188259      0.951932
  H      -8.831178     -2.609860      1.749327
  H      -7.296251     -1.853707      1.333951
  H      -6.157950     -2.721033      3.208880
  H      -7.732259     -2.288175      3.862867
  H      -4.134297     -1.035878      9.092535
  H      -3.664392      0.370825      8.085206
  H      -2.490100     -0.332771      9.249833
  H      -2.114048     -1.019328      6.927338
  H      -2.943648     -3.115960      8.803287
  H      -1.299174     -2.536990      8.478813
  H      -2.276836     -3.261852      5.923047
  H      -1.097657     -4.172237      6.843790
  H      -1.466097     -6.305839      7.497206
  H      -3.060205     -7.067879      7.542627
  H      -2.246729     -6.705468      9.796975
  H      -1.936828     -5.009253      9.513881
  H      -4.402308     -6.194943     10.477528
  H      -4.112481     -4.493980     10.146650
  H      -6.036453     -5.207416      8.811855
  H      -5.155147     -6.579932      8.153947
  H      -4.597190     -3.611955      7.689572
  H      -5.225373     -4.737394      6.513320
  N      -4.549179     -2.919577      4.879123
  N      -4.723771     -1.970428      5.536800
  H      -3.634564     -1.711472      6.832730
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943418983249
  N      -3.216635     -3.919262      2.286241
  C      -3.187746     -4.931895      1.224912
  C      -2.844575     -6.279420      1.829953
  N      -3.773452     -6.545463      2.954737
  C      -5.070948     -7.088269      2.481051
  C      -6.147335     -6.637367      3.444191
  N      -6.063244     -5.174803      3.595588
  Mo     -4.204973     -4.530431      3.913254
  N      -3.225661     -5.454800      5.416917
  C      -2.352464     -6.537743      4.942343
  C      -3.153548     -7.407677      3.989333
  H      -1.989289     -7.178213      5.756404
  H      -1.448322     -6.144831      4.436668
  H      -3.963070     -7.892401      4.552875
  H      -2.539127     -8.193748      3.516985
  H      -7.125525     -6.955070      3.068169
  H      -6.017336     -7.152224      4.414592
  H      -5.274674     -6.666143      1.488082
  H      -5.017895     -8.186722      2.390706
  H      -2.435612     -4.708958      0.460173
  H      -4.159730     -4.983834      0.699440
  H      -1.823419     -6.237408      2.234549
  H      -2.894022     -7.097820      1.089570
  C       1.361292     -1.213676      2.454505
  N       0.056664     -0.644060      2.778486
  C      -0.691514     -1.418694      3.764769
  C      -1.292480     -2.725432      3.236389
  C      -2.391499     -2.666358      2.132252
  C      -1.693990     -2.537552      0.757366
  C      -2.618459     -2.287815     -0.440983
  C      -3.555860     -1.103682     -0.197581
  C      -4.288273     -1.272967      1.132198
  C      -3.292682     -1.421712      2.281065
  C     -10.168416     -6.241076      5.943736
  N      -8.784249     -6.620643      5.671966
  C      -7.810788     -5.605024      6.077013
  C      -7.793794     -4.336928      5.220558
  C      -7.371486     -4.438750      3.732986
  C      -8.499570     -5.099756      2.903740
  C      -8.207650     -5.197051      1.396718
  C      -7.414065     -3.981174      0.886062
  C      -7.737396     -2.768982      1.755348
  C      -7.219173     -2.983321      3.184597
  C      -3.296256     -0.561444      8.571939
  N      -2.824557     -1.492149      7.511827
  C      -2.251956     -2.789656      8.024075
  C      -2.121907     -3.802024      6.880724
  C      -3.103263     -5.021069      6.846652
  C      -2.531984     -6.139028      7.750023
  C      -2.636386     -5.844257      9.251436
  C      -4.081512     -5.501852      9.690648
  C      -5.042233     -5.534900      8.501256
  C      -4.535100     -4.656241      7.358824
  H       1.977323     -1.445933      3.348872
  H       1.919034     -0.511618      1.820874
  H       1.237129     -2.145358      1.883602
  H       0.181172      0.307059      3.125778
  H      -0.054970     -1.688895      4.641270
  H      -1.503811     -0.779369      4.145564
  H      -0.491800     -3.397424      2.883204
  H      -1.727730     -3.236980      4.108262
  H      -1.032172     -3.400623      0.577894
  H      -1.023870     -1.669866      0.870519
  H      -2.002361     -2.112867     -1.336997
  H      -3.231865     -3.176460     -0.657778
  H      -4.271460     -1.010195     -1.028936
  H      -2.970678     -0.167699     -0.173092
  H      -4.947934     -0.412654      1.324772
  H      -4.934773     -2.165544      1.092245
  H      -3.817529     -1.444926      3.240761
  H      -2.637983     -0.535421      2.288629
  H     -10.333244     -5.880619      6.981329
  H     -10.484507     -5.440569      5.259424
  H     -10.825240     -7.103476      5.767752
  H      -8.576633     -7.482548      6.178412
  H      -7.980654     -5.280099      7.128990
  H      -6.814926     -6.071626      6.053140
  H      -7.101085     -3.632987      5.710751
  H      -8.782174     -3.849711      5.257396
  H      -8.786878     -6.068180      3.331850
  H      -9.376062     -4.449015      3.052744
  H      -9.171101     -5.258917      0.866340
  H      -7.672202     -6.128059      1.155700
  H      -7.637732     -3.787778     -0.173542
  H      -6.332415     -4.184183      0.955073
  H      -8.828584     -2.607156      1.757010
  H      -7.293463     -1.850991      1.342363
  H      -6.155000     -2.721393      3.214997
  H      -7.728850     -2.289637      3.870628
  H      -4.116748     -1.045521      9.113067
  H      -3.654633      0.360525      8.101307
  H      -2.472437     -0.339929      9.259787
  H      -2.108577     -1.027636      6.936251
  H      -2.931528     -3.126371      8.814707
  H      -1.287210     -2.547457      8.488240
  H      -2.262675     -3.267179      5.933164
  H      -1.092120     -4.186738      6.853833
  H      -1.476447     -6.320140      7.500122
  H      -3.074667     -7.073481      7.537248
  H      -2.270809     -6.727255      9.795151
  H      -1.942188     -5.033230      9.522048
  H      -4.421477     -6.195084     10.473224
  H      -4.115116     -4.496653     10.145103
  H      -6.041981     -5.191473      8.806171
  H      -5.172496     -6.570672      8.147764
  H      -4.591655     -3.606237      7.687058
  H      -5.221349     -4.727658      6.507703
  N      -4.546549     -2.911610      4.872176
  N      -4.724365     -1.961275      5.527706
  H      -3.625641     -1.684303      6.818841
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943415966927
  N      -3.223863     -3.919587      2.286921
  C      -3.197227     -4.931903      1.225242
  C      -2.849836     -6.279696      1.830494
  N      -3.774556     -6.544280      2.958489
  C      -5.072277     -7.090185      2.488795
  C      -6.147788     -6.637070      3.451792
  N      -6.065598     -5.172887      3.599127
  Mo     -4.208625     -4.526986      3.918519
  N      -3.225182     -5.450708      5.419891
  C      -2.348743     -6.529298      4.940841
  C      -3.149458     -7.403137      3.993048
  H      -1.978631     -7.167916      5.753029
  H      -1.449501     -6.132187      4.429652
  H      -3.955130     -7.889497      4.560504
  H      -2.533215     -8.187395      3.520242
  H      -7.126101     -6.957329      3.077599
  H      -6.016734     -7.148796      4.423750
  H      -5.278263     -6.671327      1.494830
  H      -5.018158     -8.189013      2.401554
  H      -2.449296     -4.706781      0.457365
  H      -4.171903     -4.985563      0.704865
  H      -1.827375     -6.236735      2.232031
  H      -2.901308     -7.099634      1.091950
  C       1.364536     -1.249131      2.459727
  N       0.064868     -0.663528      2.774381
  C      -0.695961     -1.423353      3.762683
  C      -1.305850     -2.727729      3.239302
  C      -2.398713     -2.667570      2.131613
  C      -1.695574     -2.538592      0.759209
  C      -2.612214     -2.276428     -0.442857
  C      -3.549246     -1.092415     -0.196929
  C      -4.288813     -1.268576      1.127937
  C      -3.298501     -1.422311      2.280649
  C     -10.178369     -6.254881      5.916482
  N      -8.790929     -6.629419      5.654846
  C      -7.823448     -5.612241      6.070374
  C      -7.804643     -4.340716      5.218953
  C      -7.375205     -4.437656      3.732474
  C      -8.497375     -5.101083      2.898096
  C      -8.201575     -5.193398      1.391635
  C      -7.417928     -3.970026      0.883580
  C      -7.746200     -2.763214      1.758471
  C      -7.226852     -2.980164      3.186965
  C      -3.293284     -0.554042      8.574233
  N      -2.831729     -1.484480      7.510595
  C      -2.248809     -2.777509      8.021386
  C      -2.117711     -3.795420      6.883444
  C      -3.099464     -5.016487      6.849293
  C      -2.522303     -6.133699      7.749220
  C      -2.616719     -5.835418      9.250565
  C      -4.059919     -5.497414      9.699294
  C      -5.027666     -5.536454      8.515958
  C      -4.530616     -4.659142      7.367673
  H       1.973876     -1.482816      3.358404
  H       1.932742     -0.556682      1.824795
  H       1.233042     -2.182908      1.893742
  H       0.198071      0.288914      3.114818
  H      -0.066895     -1.692741      4.645004
  H      -1.504083     -0.773155      4.133783
  H      -0.508867     -3.406521      2.890877
  H      -1.747657     -3.232123      4.110984
  H      -1.039428     -3.405861      0.578935
  H      -1.019529     -1.676353      0.878921
  H      -1.989239     -2.095071     -1.332861
  H      -3.225749     -3.161698     -0.672380
  H      -4.259905     -0.992488     -1.031767
  H      -2.963016     -0.157318     -0.162834
  H      -4.949876     -0.409630      1.321499
  H      -4.934499     -2.161339      1.080325
  H      -3.827529     -1.447368      3.238389
  H      -2.642710     -0.536478      2.294020
  H     -10.352394     -5.896642      6.953337
  H     -10.491612     -5.454217      5.230960
  H     -10.831035     -7.119105      5.733903
  H      -8.584221     -7.492302      6.160109
  H      -8.000837     -5.292235      7.122672
  H      -6.826049     -6.075823      6.050848
  H      -7.116154     -3.636987      5.715016
  H      -8.794329     -3.855782      5.252633
  H      -8.780558     -6.072209      3.322895
  H      -9.377363     -4.454972      3.046707
  H      -9.163428     -5.263138      0.859392
  H      -7.657446     -6.119529      1.150453
  H      -7.647155     -3.773686     -0.174342
  H      -6.334662     -4.165417      0.946942
  H      -8.838113     -2.605954      1.761267
  H      -7.306140     -1.841910      1.348803
  H      -6.163534     -2.714287      3.218728
  H      -7.739391     -2.290182      3.874660
  H      -4.107393     -1.038865      9.124021
  H      -3.658579      0.367088      8.107029
  H      -2.463656     -0.329918      9.254578
  H      -2.121431     -1.019333      6.929067
  H      -2.918541     -3.116511      8.819733
  H      -1.281337     -2.528907      8.477209
  H      -2.251896     -3.264061      5.932518
  H      -1.088278     -4.181717      6.864497
  H      -1.468275     -6.315186      7.493012
  H      -3.066579     -7.068062      7.540312
  H      -2.243527     -6.715297      9.794223
  H      -1.924100     -5.020075      9.513029
  H      -4.392416     -6.190650     10.485111
  H      -4.094070     -4.491663     10.152046
  H      -6.026779     -5.195183      8.825714
  H      -5.156942     -6.573759      8.165927
  H      -4.591728     -3.608490      7.691177
  H      -5.221781     -4.738858      6.521383
  N      -4.547963     -2.911236      4.878235
  N      -4.722858     -1.960939      5.536244
  H      -3.644060     -1.704834      6.817317
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943488418592
  N      -3.221568     -3.918859      2.286480
  C      -3.192682     -4.931432      1.224881
  C      -2.847058     -6.279539      1.830037
  N      -3.773727     -6.544130      2.956476
  C      -5.071660     -7.087857      2.484055
  C      -6.147519     -6.637916      3.447874
  N      -6.064481     -5.174689      3.599365
  Mo     -4.206920     -4.528473      3.917914
  N      -3.227057     -5.454520      5.420086
  C      -2.351721     -6.534741      4.942902
  C      -3.151543     -7.405588      3.990859
  H      -1.986222     -7.175457      5.755627
  H      -1.449436     -6.139451      4.435667
  H      -3.958980     -7.892425      4.555452
  H      -2.535233     -8.189568      3.517679
  H      -7.125684     -6.956771      3.072031
  H      -6.017216     -7.152405      4.418512
  H      -5.276771     -6.665074      1.491582
  H      -5.017827     -8.186363      2.392820
  H      -2.442520     -4.706831      0.458981
  H      -4.165866     -4.984404      0.701582
  H      -1.825139     -6.237115      2.233051
  H      -2.897757     -7.099176      1.091085
  C       1.366302     -1.244683      2.452916
  N       0.066653     -0.661793      2.772656
  C      -0.689985     -1.424812      3.761842
  C      -1.300798     -2.728532      3.237474
  C      -2.396411     -2.665666      2.132986
  C      -1.696897     -2.532460      0.759071
  C      -2.617590     -2.269090     -0.439536
  C      -3.553074     -1.084898     -0.188672
  C      -4.289097     -1.263186      1.137933
  C      -3.295720     -1.420592      2.287508
  C     -10.171708     -6.258230      5.927535
  N      -8.784623     -6.630984      5.661611
  C      -7.817320     -5.612242      6.073266
  C      -7.801062     -4.341816      5.220141
  C      -7.373829     -4.439841      3.733189
  C      -8.497158     -5.103970      2.900759
  C      -8.202305     -5.199123      1.394490
  C      -7.416203     -3.978159      0.885042
  C      -7.743680     -2.768862      1.756962
  C      -7.224935     -2.983433      3.185970
  C      -3.290353     -0.552824      8.563272
  N      -2.823254     -1.486313      7.504213
  C      -2.249125     -2.781926      8.019580
  C      -2.120066     -3.799723      6.881594
  C      -3.103310     -5.018930      6.849012
  C      -2.531017     -6.135754      7.752376
  C      -2.630732     -5.836546      9.253233
  C      -4.074475     -5.492912      9.696139
  C      -5.038531     -5.530125      8.509673
  C      -4.534458     -4.655432      7.362762
  H       1.980187     -1.476127      3.349074
  H       1.930056     -0.551589      1.814712
  H       1.234372     -2.179226      1.888349
  H       0.199478      0.290209      3.114634
  H      -0.057570     -1.695941      4.641274
  H      -1.497311     -0.776247      4.137462
  H      -0.504103     -3.406286      2.886114
  H      -1.739947     -3.235770      4.109527
  H      -1.039819     -3.398206      0.575047
  H      -1.021646     -1.669595      0.878654
  H      -1.998010     -2.087269     -1.331813
  H      -3.232379     -3.153939     -0.667258
  H      -4.266061     -0.982900     -1.021281
  H      -2.966091     -0.150279     -0.154440
  H      -4.948702     -0.403919      1.335096
  H      -4.935579     -2.154919      1.089936
  H      -3.821566     -1.447377      3.247098
  H      -2.639250     -0.535265      2.300619
  H     -10.342764     -5.899468      6.964710
  H     -10.488357     -5.458464      5.242535
  H     -10.823784     -7.123484      5.747770
  H      -8.574866     -7.492995      6.167115
  H      -7.992830     -5.290669      7.125413
  H      -6.819575     -6.075067      6.052482
  H      -7.111868     -3.637394      5.714299
  H      -8.790860     -3.857209      5.255163
  H      -8.780956     -6.074211      3.327227
  H      -9.376384     -4.456733      3.048957
  H      -9.164518     -5.267806      0.862740
  H      -7.659972     -6.126582      1.154294
  H      -7.643470     -3.783718     -0.173646
  H      -6.333502     -4.175905      0.950737
  H      -8.835475     -2.610770      1.758790
  H      -7.302624     -1.848726      1.345730
  H      -6.161359     -2.718492      3.217229
  H      -7.736848     -2.291774      3.872423
  H      -4.109684     -1.034343      9.108193
  H      -3.649392      0.368514      8.091728
  H      -2.464547     -0.330221      9.248572
  H      -2.107213     -1.023718      6.927659
  H      -2.924849     -3.116434      8.814714
  H      -1.282604     -2.537824      8.479483
  H      -2.256808     -3.268255      5.931206
  H      -1.091065     -4.187064      6.859254
  H      -1.476217     -6.318510      7.500246
  H      -3.075366     -7.069901      7.542539
  H      -2.263293     -6.717901      9.798428
  H      -1.935901     -5.024134      9.518881
  H      -4.412150     -6.183670     10.481934
  H      -4.106814     -4.486248     10.147127
  H      -6.037326     -5.184947      8.816130
  H      -5.170915     -6.567177      8.160129
  H      -4.591868     -3.604360      7.686091
  H      -5.223077     -4.731942      6.514077
  N      -4.547044     -2.912375      4.878147
  N      -4.722283     -1.961778      5.534722
  H      -3.631124     -1.690832      6.815774
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943499154977
  N      -3.221864     -3.917953      2.283999
  C      -3.192603     -4.929496      1.221765
  C      -2.847740     -6.277606      1.826961
  N      -3.774307     -6.542419      2.953551
  C      -5.072503     -7.085546      2.481687
  C      -6.146907     -6.637234      3.447781
  N      -6.063825     -5.174531      3.601097
  Mo     -4.205784     -4.527142      3.915952
  N      -3.226366     -5.454663      5.417363
  C      -2.352602     -6.536217      4.941143
  C      -3.152619     -7.405235      3.987134
  H      -1.990237     -7.178289      5.754339
  H      -1.448393     -6.142510      4.436088
  H      -3.960477     -7.892618      4.550692
  H      -2.536534     -8.188906      3.513137
  H      -7.125331     -6.955947      3.072838
  H      -6.015040     -7.152858      4.417600
  H      -5.278703     -6.661017      1.490192
  H      -5.018680     -8.183875      2.388514
  H      -2.441338     -4.705031      0.456768
  H      -4.165089     -4.981487      0.697073
  H      -1.825794     -6.235105      2.229922
  H      -2.898428     -7.097154      1.087910
  C       1.363434     -1.234270      2.466310
  N       0.060784     -0.654568      2.779643
  C      -0.698135     -1.419015      3.765879
  C      -1.304506     -2.724361      3.239822
  C      -2.397346     -2.664852      2.131243
  C      -1.693275     -2.535653      0.759494
  C      -2.610837     -2.280531     -0.443207
  C      -3.550709     -1.098065     -0.200827
  C      -4.290480     -1.272516      1.124313
  C      -3.299756     -1.421080      2.277452
  C     -10.168508     -6.258298      5.933949
  N      -8.781923     -6.631154      5.665778
  C      -7.813732     -5.612921      6.076819
  C      -7.798280     -4.342101      5.224190
  C      -7.372784     -4.439305      3.736781
  C      -8.497892     -5.100604      2.904334
  C      -8.203632     -5.194389      1.397799
  C      -7.415373     -3.973915      0.889870
  C      -7.741529     -2.765205      1.762970
  C      -7.222295     -2.982457      3.191354
  C      -3.282748     -0.549393      8.562696
  N      -2.816639     -1.485181      7.504927
  C      -2.253168     -2.785177      8.021384
  C      -2.123090     -3.800823      6.881682
  C      -3.105092     -5.020686      6.847009
  C      -2.532914     -6.138182      7.749450
  C      -2.633457     -5.841060      9.250736
  C      -4.076884     -5.495499      9.692986
  C      -5.040882     -5.532963      8.506499
  C      -4.536896     -4.658134      7.359656
  H       1.974926     -1.460894      3.365314
  H       1.927217     -0.541516      1.827772
  H       1.236247     -2.171035      1.904424
  H       0.189517      0.297947      3.121633
  H      -0.068228     -1.688783      4.647555
  H      -1.508248     -0.772359      4.138711
  H      -0.505262     -3.401094      2.892147
  H      -1.744828     -3.231840      4.111271
  H      -1.033507     -3.400543      0.581396
  H      -1.020943     -1.670331      0.877468
  H      -1.988783     -2.100959     -1.334211
  H      -3.222315     -3.168367     -0.668921
  H      -4.261022     -1.001864     -1.036399
  H      -2.966688     -0.161536     -0.168580
  H      -4.953411     -0.414399      1.315256
  H      -4.934090     -2.166937      1.078793
  H      -3.827838     -1.444042      3.235775
  H      -2.645280     -0.534300      2.287387
  H     -10.337992     -5.900259      6.971631
  H     -10.485974     -5.457944      5.250018
  H     -10.821042     -7.123252      5.754453
  H      -8.571690     -7.493684      6.170127
  H      -7.987971     -5.291603      7.129258
  H      -6.816181     -6.076113      6.054889
  H      -7.108391     -3.638010      5.717957
  H      -8.787954     -3.857346      5.260858
  H      -8.783656     -6.070566      3.330048
  H      -9.375757     -4.451746      3.053563
  H      -9.166053     -5.261115      0.866171
  H      -7.662700     -6.122301      1.156383
  H      -7.641508     -3.778051     -0.168788
  H      -6.332849     -4.173267      0.956327
  H      -8.833107     -2.605776      1.765220
  H      -7.299369     -1.845135      1.352757
  H      -6.158287     -2.719222      3.221298
  H      -7.732087     -2.290672      3.879251
  H      -4.106385     -1.026927      9.104628
  H      -3.635440      0.373730      8.089912
  H      -2.457998     -0.331181      9.250577
  H      -2.095573     -1.026453      6.931298
  H      -2.936353     -3.117208      8.811139
  H      -1.288617     -2.547052      8.488336
  H      -2.261496     -3.268146      5.932336
  H      -1.093824     -4.187298      6.856998
  H      -1.477894     -6.319962      7.497514
  H      -3.076385     -7.072626      7.538570
  H      -2.268273     -6.724064      9.794771
  H      -1.937327     -5.030562      9.518590
  H      -4.415352     -6.184845     10.479676
  H      -4.108381     -4.488231     10.142816
  H      -6.039666     -5.187928      8.813128
  H      -5.173265     -6.570034      8.157215
  H      -4.595610     -3.606934      7.682750
  H      -5.224499     -4.735269      6.510172
  N      -4.545373     -2.910569      4.874894
  N      -4.721113     -1.959839      5.530873
  H      -3.619206     -1.687365      6.812896
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943511816093
  N      -3.223914     -3.917862      2.282834
  C      -3.194559     -4.929280      1.220652
  C      -2.847793     -6.277169      1.825870
  N      -3.772840     -6.541865      2.953617
  C      -5.071480     -7.085365      2.483097
  C      -6.145279     -6.637800      3.450210
  N      -6.063076     -5.174920      3.603621
  Mo     -4.205049     -4.526768      3.917438
  N      -3.225310     -5.455196      5.418067
  C      -2.350471     -6.535361      4.940903
  C      -3.149680     -7.404563      3.986549
  H      -1.987503     -7.177727      5.753594
  H      -1.446768     -6.140472      4.435858
  H      -3.956498     -7.893550      4.550157
  H      -2.532528     -8.186874      3.511730
  H      -7.123776     -6.957237      3.075998
  H      -6.012377     -7.153223      4.419993
  H      -5.278960     -6.660296      1.492094
  H      -5.017190     -8.183629      2.389200
  H      -2.444374     -4.703860      0.454935
  H      -4.167610     -4.982331      0.697112
  H      -1.825402     -6.233725      2.227673
  H      -2.898766     -7.097237      1.087416
  C       1.363330     -1.240131      2.468316
  N       0.061221     -0.657214      2.777799
  C      -0.701087     -1.417776      3.764472
  C      -1.308993     -2.723082      3.240062
  C      -2.399872     -2.664161      2.130427
  C      -1.694006     -2.534350      0.759574
  C      -2.609167     -2.275973     -0.444361
  C      -3.549616     -1.094085     -0.201249
  C      -4.291793     -1.271257      1.122177
  C      -3.302688     -1.420704      2.276533
  C     -10.171857     -6.259596      5.930586
  N      -8.785066     -6.632743      5.664049
  C      -7.817027     -5.615107      6.076818
  C      -7.799706     -4.343692      5.225029
  C      -7.372546     -4.440161      3.737964
  C      -8.496554     -5.102002      2.904476
  C      -8.201524     -5.195369      1.398190
  C      -7.415241     -3.973612      0.890580
  C      -7.742229     -2.765691      1.764544
  C      -7.222698     -2.983140      3.192838
  C      -3.278846     -0.548452      8.560675
  N      -2.812456     -1.485213      7.503942
  C      -2.251235     -2.785735      8.021749
  C      -2.121649     -3.802102      6.882833
  C      -3.104668     -5.021416      6.847739
  C      -2.533740     -6.139169      7.750449
  C      -2.633722     -5.841118      9.251619
  C      -4.076443     -5.492655      9.693854
  C      -5.040889     -5.530915      8.507776
  C      -4.536442     -4.658174      7.359501
  H       1.973478     -1.464140      3.368907
  H       1.928882     -0.550767      1.827668
  H       1.235360     -2.178942      1.910040
  H       0.191197      0.295989      3.117418
  H      -0.073315     -1.686722      4.647981
  H      -1.510541     -0.768538      4.134243
  H      -0.510199     -3.401470      2.894539
  H      -1.751033     -3.228902      4.111481
  H      -1.035504     -3.400190      0.581313
  H      -1.020388     -1.670321      0.879555
  H      -1.985050     -2.094037     -1.333452
  H      -3.220129     -3.163132     -0.674097
  H      -4.258182     -0.996110     -1.038084
  H      -2.965795     -0.157543     -0.165651
  H      -4.955837     -0.414063      1.313252
  H      -4.934272     -2.166136      1.074137
  H      -3.831755     -1.444266      3.234356
  H      -2.648337     -0.533744      2.287877
  H     -10.342443     -5.901497      6.968064
  H     -10.488283     -5.459125      5.246292
  H     -10.824418     -7.124366      5.750299
  H      -8.575516     -7.495600      6.168140
  H      -7.992554     -5.294289      7.129202
  H      -6.819720     -6.078852      6.056044
  H      -7.109984     -3.640383      5.720104
  H      -8.789143     -3.858369      5.260973
  H      -8.781811     -6.072312      3.329725
  H      -9.374914     -4.453734      3.053390
  H      -9.163580     -5.264105      0.866174
  H      -7.658694     -6.122267      1.157105
  H      -7.642437     -3.777323     -0.167781
  H      -6.332520     -4.171810      0.956009
  H      -8.833928     -2.607073      1.766861
  H      -7.300638     -1.845121      1.354870
  H      -6.158839     -2.719399      3.222683
  H      -7.732684     -2.291683      3.880927
  H      -4.103443     -1.024907      9.102058
  H      -3.630329      0.374678      8.086978
  H      -2.454630     -0.330487      9.249283
  H      -2.089930     -1.027580      6.931390
  H      -2.935433     -3.116335      8.811232
  H      -1.286725     -2.548726      8.489384
  H      -2.259507     -3.269749      5.933216
  H      -1.092760     -4.189622      6.858391
  H      -1.478905     -6.322226      7.498636
  H      -3.078232     -7.073083      7.539850
  H      -2.270204     -6.724602      9.796008
  H      -1.936116     -5.031705      9.519032
  H      -4.415640     -6.179910     10.482061
  H      -4.106368     -4.484443     10.141631
  H      -6.039181     -5.184265      8.814267
  H      -5.174815     -6.568337      8.160046
  H      -4.595220     -3.606339      7.680302
  H      -5.223963     -4.737009      6.510099
  N      -4.543966     -2.910738      4.876137
  N      -4.719316     -1.959739      5.532036
  H      -3.616224     -1.686300      6.811613
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943525456403
  N      -3.228646     -3.917399      2.279353
  C      -3.199156     -4.928085      1.216935
  C      -2.849811     -6.275744      1.822244
  N      -3.772300     -6.539953      2.951965
  C      -5.072084     -7.083435      2.484261
  C      -6.143634     -6.637255      3.454641
  N      -6.062518     -5.174313      3.608276
  Mo     -4.204407     -4.524878      3.919068
  N      -3.224998     -5.456170      5.418008
  C      -2.348843     -6.534309      4.939057
  C      -3.146968     -7.403050      3.983474
  H      -1.985852     -7.177814      5.750876
  H      -1.445452     -6.137897      4.434648
  H      -3.952213     -7.894983      4.546710
  H      -2.528017     -8.182879      3.506971
  H      -7.122958     -6.957800      3.083247
  H      -6.007467     -7.152394      4.424149
  H      -5.282372     -6.656731      1.494546
  H      -5.017533     -8.181539      2.388408
  H      -2.450445     -4.701102      0.450386
  H      -4.172992     -4.982611      0.694904
  H      -1.826693     -6.230887      2.222179
  H      -2.901424     -7.096752      1.084864
  C       1.361789     -1.250074      2.479884
  N       0.059929     -0.661354      2.779082
  C      -0.710628     -1.414535      3.765120
  C      -1.320296     -2.719902      3.242962
  C      -2.405369     -2.663016      2.128349
  C      -1.692494     -2.533603      0.760969
  C      -2.599531     -2.270197     -0.448204
  C      -3.542477     -1.089811     -0.207423
  C      -4.292958     -1.271623      1.110721
  C      -3.310072     -1.420524      2.270448
  C     -10.173829     -6.265619      5.927047
  N      -8.786557     -6.637617      5.661742
  C      -7.819416     -5.620436      6.077834
  C      -7.801415     -4.347115      5.228808
  C      -7.372642     -4.440774      3.741902
  C      -8.494624     -5.103658      2.906780
  C      -8.197647     -5.195615      1.400996
  C      -7.415513     -3.970666      0.894532
  C      -7.744883     -2.764701      1.770388
  C      -7.224480     -2.983023      3.198207
  C      -3.267559     -0.543141      8.554729
  N      -2.803816     -1.483956      7.500564
  C      -2.250440     -2.786687      8.021643
  C      -2.121164     -3.804144      6.883951
  C      -3.105287     -5.023013      6.847909
  C      -2.535534     -6.141194      7.750413
  C      -2.633541     -5.841616      9.251494
  C      -4.074610     -5.487805      9.694782
  C      -5.040810     -5.528799      8.510316
  C      -4.537226     -4.659812      7.358657
  H       1.967825     -1.468019      3.384774
  H       1.931622     -0.567582      1.835657
  H       1.233718     -2.193322      1.929166
  H       0.191301      0.293242      3.114272
  H      -0.088628     -1.681700      4.653370
  H      -1.519537     -0.760468      4.127471
  H      -0.521894     -3.402123      2.903988
  H      -1.767919     -3.221531      4.113976
  H      -1.036130     -3.401587      0.585077
  H      -1.016636     -1.672032      0.885804
  H      -1.968808     -2.083907     -1.331744
  H      -3.208231     -3.156498     -0.687127
  H      -4.245239     -0.989507     -1.048845
  H      -2.959750     -0.152874     -0.164402
  H      -4.960675     -0.416756      1.299193
  H      -4.932255     -2.168407      1.056939
  H      -3.843834     -1.444957      3.225799
  H      -2.656960     -0.532528      2.285643
  H     -10.345751     -5.908534      6.964663
  H     -10.489889     -5.464645      5.243134
  H     -10.825714     -7.130565      5.745182
  H      -8.576982     -7.501491      6.164056
  H      -7.996416     -5.301897      7.130695
  H      -6.821965     -6.083920      6.057418
  H      -7.112245     -3.644797      5.726001
  H      -8.790975     -3.862041      5.264937
  H      -8.778638     -6.074811      3.330980
  H      -9.374090     -4.456800      3.055233
  H      -9.158766     -5.268583      0.867868
  H      -7.650602     -6.120256      1.160611
  H      -7.644490     -3.773360     -0.163272
  H      -6.332149     -4.165848      0.958320
  H      -8.836875     -2.608146      1.773016
  H      -7.304811     -1.842838      1.362026
  H      -6.160896     -2.718154      3.227468
  H      -7.734579     -2.292648      3.887295
  H      -4.094750     -1.015052      9.096102
  H      -3.614836      0.380377      8.078662
  H      -2.443295     -0.327060      9.243894
  H      -2.077579     -1.031250      6.928932
  H      -2.938929     -3.113486      8.809002
  H      -1.286603     -2.553644      8.492715
  H      -2.258992     -3.272298      5.934049
  H      -1.092725     -4.192823      6.859450
  H      -1.481132     -6.326163      7.498138
  H      -3.081681     -7.074288      7.540357
  H      -2.272751     -6.726045      9.796186
  H      -1.933035     -5.034206      9.517599
  H      -4.414163     -6.170469     10.486809
  H      -4.101570     -4.477416     10.137783
  H      -6.038338     -5.180074      8.817094
  H      -5.176604     -6.567095      8.165909
  H      -4.597259     -3.606691      7.674575
  H      -5.225061     -4.743102      6.509886
  N      -4.541580     -2.909789      4.876928
  N      -4.716113     -1.957899      5.532302
  H      -3.608101     -1.682505      6.807017
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943530460680
  N      -3.231021     -3.917088      2.277356
  C      -3.201791     -4.927306      1.214864
  C      -2.850135     -6.274552      1.819993
  N      -3.770856     -6.539111      2.951000
  C      -5.071166     -7.082992      2.485107
  C      -6.141645     -6.637445      3.457232
  N      -6.061643     -5.174282      3.610490
  Mo     -4.203627     -4.524408      3.919676
  N      -3.224061     -5.456566      5.417958
  C      -2.346686     -6.533235      4.937992
  C      -3.143837     -7.402089      3.981665
  H      -1.983281     -7.177101      5.749372
  H      -1.443642     -6.135557      4.433977
  H      -3.948063     -7.895990      4.544611
  H      -2.523638     -8.180386      3.504286
  H      -7.121351     -6.959060      3.087909
  H      -6.003077     -7.152129      4.426641
  H      -5.283135     -6.655841      1.495953
  H      -5.016245     -8.181014      2.388596
  H      -2.454475     -4.699214      0.447316
  H      -4.176347     -4.983162      0.694276
  H      -1.826553     -6.228401      2.218632
  H      -2.901833     -7.095932      1.083021
  C       1.359940     -1.251538      2.483998
  N       0.057809     -0.661262      2.778962
  C      -0.715598     -1.411886      3.764751
  C      -1.325511     -2.717607      3.243867
  C      -2.408065     -2.662467      2.126890
  C      -1.692044     -2.534078      0.761098
  C      -2.595614     -2.270490     -0.450652
  C      -3.540341     -1.091039     -0.212181
  C      -4.294319     -1.273796      1.103861
  C      -3.314169     -1.420679      2.266155
  C     -10.176666     -6.263181      5.926962
  N      -8.789709     -6.637018      5.662663
  C      -7.821524     -5.621041      6.079339
  C      -7.801654     -4.347548      5.230532
  C      -7.372059     -4.440965      3.743813
  C      -8.493828     -5.103079      2.907703
  C      -8.195564     -5.195002      1.402248
  C      -7.413295     -3.969834      0.896522
  C      -7.742863     -2.764128      1.772714
  C      -7.223306     -2.983062      3.200763
  C      -3.265059     -0.542486      8.554471
  N      -2.800693     -1.483941      7.501207
  C      -2.251124     -2.788011      8.023168
  C      -2.121113     -3.804918      6.885048
  C      -3.104805     -5.024079      6.848130
  C      -2.535030     -6.142580      7.750165
  C      -2.633089     -5.843467      9.251367
  C      -4.073908     -5.488732      9.694739
  C      -5.040291     -5.530516      8.510484
  C      -4.537141     -4.661772      7.358358
  H       1.964399     -1.466679      3.390620
  H       1.931157     -0.571525      1.838369
  H       1.232424     -2.196642      1.936351
  H       0.189179      0.293941      3.112435
  H      -0.095646     -1.678041      4.654774
  H      -1.524489     -0.756270      4.124315
  H      -0.527335     -3.401857      2.908458
  H      -1.776097     -3.216688      4.114819
  H      -1.036019     -3.402745      0.587239
  H      -1.015876     -1.672950      0.887222
  H      -1.962150     -2.082845     -1.331953
  H      -3.202671     -3.157142     -0.692606
  H      -4.240671     -0.991033     -1.055657
  H      -2.958575     -0.153602     -0.167060
  H      -4.964191     -0.420166      1.290210
  H      -4.931652     -2.171875      1.048594
  H      -3.850184     -1.445460      3.220264
  H      -2.662403     -0.531704      2.282606
  H     -10.348724     -5.905261      6.964265
  H     -10.491354     -5.462229      5.242385
  H     -10.829504     -7.127433      5.745236
  H      -8.581581     -7.501203      6.165025
  H      -7.998740     -5.302479      7.132154
  H      -6.824637     -6.085707      6.059432
  H      -7.112086     -3.646033      5.728303
  H      -8.790759     -3.861524      5.266249
  H      -8.778857     -6.074071      3.331522
  H      -9.373016     -4.455681      3.055471
  H      -9.156134     -5.268415      0.868203
  H      -7.647979     -6.119469      1.162517
  H      -7.642005     -3.772054     -0.161252
  H      -6.329983     -4.165031      0.960490
  H      -8.834797     -2.607236      1.774713
  H      -7.302159     -1.842286      1.364962
  H      -6.159716     -2.718431      3.230599
  H      -7.733488     -2.292792      3.889897
  H      -4.093940     -1.013315      9.094195
  H      -3.610198      0.381480      8.077734
  H      -2.441817     -0.327579      9.245208
  H      -2.072498     -1.032747      6.930885
  H      -2.942442     -3.113698      8.808477
  H      -1.288130     -2.557059      8.496949
  H      -2.259833     -3.272623      5.935606
  H      -1.092524     -4.193100      6.859948
  H      -1.480601     -6.327519      7.498003
  H      -3.081176     -7.075547      7.539494
  H      -2.273035     -6.728385      9.795745
  H      -1.932050     -5.036597      9.517715
  H      -4.413436     -6.170266     10.487738
  H      -4.100481     -4.477785     10.136509
  H      -6.037952     -5.182046      8.817125
  H      -5.175640     -6.568974      8.166423
  H      -4.598305     -3.608391      7.673175
  H      -5.224698     -4.746444      6.509499
  N      -4.540037     -2.909819      4.877628
  N      -4.714162     -1.957506      5.532675
  H      -3.604832     -1.681266      6.806832
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943537459784
  N      -3.235040     -3.916275      2.273954
  C      -3.206581     -4.925528      1.211071
  C      -2.852344     -6.272405      1.815591
  N      -3.770655     -6.537390      2.948308
  C      -5.072032     -7.081397      2.485489
  C      -6.140082     -6.636219      3.460928
  N      -6.061401     -5.172811      3.612810
  Mo     -4.203401     -4.523216      3.919661
  N      -3.224098     -5.456971      5.417087
  C      -2.345177     -6.531621      4.935184
  C      -3.141378     -7.400377      3.977720
  H      -1.981110     -7.176207      5.745751
  H      -1.442670     -6.132144      4.431671
  H      -3.944290     -7.896969      4.540164
  H      -2.519625     -8.176653      3.499083
  H      -7.120993     -6.959420      3.096194
  H      -5.996704     -7.149853      4.430231
  H      -5.286606     -6.653710      1.497149
  H      -5.017286     -8.179345      2.388267
  H      -2.461098     -4.696065      0.442246
  H      -4.182087     -4.982854      0.692310
  H      -1.828158     -6.224850      2.212556
  H      -2.904381     -7.094125      1.078998
  C       1.357439     -1.254681      2.495374
  N       0.054662     -0.661481      2.781598
  C      -0.724776     -1.407575      3.766115
  C      -1.334790     -2.713863      3.247173
  C      -2.412143     -2.661748      2.124663
  C      -1.688905     -2.535940      0.762440
  C      -2.584409     -2.271302     -0.455127
  C      -3.531664     -1.092823     -0.221972
  C      -4.293731     -1.276875      1.089251
  C      -3.320419     -1.420846      2.257656
  C     -10.178755     -6.260907      5.927837
  N      -8.792408     -6.636964      5.663444
  C      -7.822524     -5.622992      6.081308
  C      -7.801718     -4.348529      5.234022
  C      -7.372358     -4.440689      3.747220
  C      -8.493578     -5.103254      2.910815
  C      -8.193889     -5.195155      1.405702
  C      -7.412650     -3.969048      0.900421
  C      -7.743631     -2.763666      1.776567
  C      -7.224865     -2.982372      3.204933
  C      -3.259333     -0.539688      8.553799
  N      -2.796854     -1.482999      7.501468
  C      -2.253429     -2.789351      8.024450
  C      -2.121952     -3.805382      6.885478
  C      -3.104383     -5.025394      6.847657
  C      -2.533327     -6.144152      7.748545
  C      -2.630379     -5.845476      9.249935
  C      -4.070712     -5.490479      9.694643
  C      -5.038176     -5.534031      8.511439
  C      -4.537169     -4.665109      7.358344
  H       1.957559     -1.466268      3.405721
  H       1.932446     -0.578488      1.849088
  H       1.231376     -2.202307      1.951756
  H       0.185856      0.294679      3.112382
  H      -0.109258     -1.671993      4.659783
  H      -1.533881     -0.749214      4.120083
  H      -0.537263     -3.402396      2.919141
  H      -1.792049     -3.207383      4.117949
  H      -1.033916     -3.406325      0.593102
  H      -1.011687     -1.676102      0.891612
  H      -1.944749     -2.081661     -1.331537
  H      -3.188849     -3.158044     -0.703359
  H      -4.226548     -0.992804     -1.069932
  H      -2.950943     -0.154957     -0.172460
  H      -4.967186     -0.425057      1.270866
  H      -4.928154     -2.176939      1.030477
  H      -3.862318     -1.446950      3.208478
  H      -2.671091     -0.530181      2.278153
  H     -10.350213     -5.902894      6.965216
  H     -10.492210     -5.459367      5.243379
  H     -10.832964     -7.124092      5.745997
  H      -8.586065     -7.502191      6.164699
  H      -7.998909     -5.305709      7.134644
  H      -6.826268     -6.088921      6.060268
  H      -7.111665     -3.647865      5.732351
  H      -8.790569     -3.862080      5.270213
  H      -8.778538     -6.074315      3.334556
  H      -9.373157     -4.456240      3.057908
  H      -9.153746     -5.270043      0.870592
  H      -7.644882     -6.119025      1.167040
  H      -7.641241     -3.771301     -0.157386
  H      -6.329122     -4.162918      0.964719
  H      -8.835644     -2.607439      1.777877
  H      -7.303131     -1.841601      1.369118
  H      -6.161702     -2.716425      3.235702
  H      -7.736308     -2.293025      3.894060
  H      -4.090427     -1.007892      9.092426
  H      -3.601016      0.385162      8.076318
  H      -2.436331     -0.327257      9.245570
  H      -2.066359     -1.035298      6.931278
  H      -2.949412     -3.113352      8.806294
  H      -1.291851     -2.561779      8.502677
  H      -2.262478     -3.272423      5.936793
  H      -1.092867     -4.192058      6.859504
  H      -1.478987     -6.328632      7.495729
  H      -3.079269     -7.077137      7.537358
  H      -2.270079     -6.730570      9.793841
  H      -1.929031     -5.038641      9.515620
  H      -4.408990     -6.170654     10.489319
  H      -4.097076     -4.478764     10.134719
  H      -6.036190     -5.186980      8.818481
  H      -5.171796     -6.572806      8.167752
  H      -4.600372     -3.611453      7.671823
  H      -5.224967     -4.752012      6.509897
  N      -4.538448     -2.909234      4.878118
  N      -4.711701     -1.955945      5.532290
  H      -3.600183     -1.678122      6.806118
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943541389402
  N      -3.236332     -3.915819      2.273317
  C      -3.208476     -4.924823      1.210268
  C      -2.853173     -6.271555      1.814236
  N      -3.770727     -6.537088      2.947399
  C      -5.072400     -7.081318      2.485550
  C      -6.139836     -6.635788      3.461689
  N      -6.061621     -5.172172      3.612479
  Mo     -4.203718     -4.523466      3.919348
  N      -3.224394     -5.456968      5.416939
  C      -2.344708     -6.530816      4.934277
  C      -3.140559     -7.399794      3.976562
  H      -1.979961     -7.175435      5.744520
  H      -1.442597     -6.130442      4.430779
  H      -3.943034     -7.897206      4.538914
  H      -2.518363     -8.175570      3.497696
  H      -7.121204     -6.959716      3.098860
  H      -5.994602     -7.148769      4.431087
  H      -5.287478     -6.654100      1.497127
  H      -5.017898     -8.179313      2.388831
  H      -2.463917     -4.694956      0.440703
  H      -4.184439     -4.982646      0.692381
  H      -1.828816     -6.223504      2.210717
  H      -2.905180     -7.093158      1.077502
  C       1.356608     -1.256072      2.496503
  N       0.054037     -0.661621      2.781177
  C      -0.726575     -1.406364      3.765753
  C      -1.337298     -2.712724      3.248102
  C      -2.413428     -2.661419      2.124150
  C      -1.688432     -2.536426      0.762786
  C      -2.581910     -2.271709     -0.456289
  C      -3.529648     -1.093355     -0.224449
  C      -4.293778     -1.277608      1.085537
  C      -3.322437     -1.420872      2.255666
  C     -10.178122     -6.258333      5.930993
  N      -8.792098     -6.635275      5.665961
  C      -7.821446     -5.621431      6.082452
  C      -7.801230     -4.347497      5.234365
  C      -7.372493     -4.440227      3.747462
  C      -8.493919     -5.102432      2.911041
  C      -8.193346     -5.195238      1.406134
  C      -7.409914     -3.970479      0.900993
  C      -7.740642     -2.763976      1.775710
  C      -7.224296     -2.982074      3.205060
  C      -3.260155     -0.539216      8.554889
  N      -2.798395     -1.482594      7.502344
  C      -2.255804     -2.789318      8.025239
  C      -2.123065     -3.804896      6.885792
  C      -3.104233     -5.025742      6.847639
  C      -2.531808     -6.144337      7.747952
  C      -2.629333     -5.846319      9.249419
  C      -4.070313     -5.494145      9.694313
  C      -5.037474     -5.537885      8.510898
  C      -4.537426     -4.667096      7.358772
  H       1.955290     -1.468412      3.407621
  H       1.933181     -0.580378      1.851105
  H       1.230353     -2.203519      1.952602
  H       0.185696      0.294638      3.111483
  H      -0.111630     -1.670466      4.659931
  H      -1.535372     -0.747203      4.118884
  H      -0.540810     -3.403652      2.922696
  H      -1.797293     -3.203121      4.119283
  H      -1.033593     -3.407187      0.594774
  H      -1.011092     -1.676761      0.892511
  H      -1.940761     -2.081686     -1.331533
  H      -3.185754     -3.158448     -0.705951
  H      -4.223267     -0.993247     -1.073440
  H      -2.948986     -0.155506     -0.174018
  H      -4.968099     -0.426174      1.265802
  H      -4.927589     -2.178122      1.025988
  H      -3.866276     -1.448416      3.205393
  H      -2.674260     -0.529472      2.278030
  H     -10.348708     -5.899316      6.968167
  H     -10.491818     -5.457358      5.246000
  H     -10.832769     -7.121460      5.750462
  H      -8.586122     -7.500289      6.167725
  H      -7.996711     -5.303608      7.135799
  H      -6.825334     -6.087630      6.060641
  H      -7.111146     -3.646296      5.731928
  H      -8.790189     -3.861297      5.270539
  H      -8.779828     -6.073054      3.335131
  H      -9.373164     -4.454792      3.057391
  H      -9.152885     -5.268759      0.870255
  H      -7.645633     -6.120079      1.168287
  H      -7.636755     -3.773295     -0.157293
  H      -6.326709     -4.165502      0.967075
  H      -8.832476     -2.606507      1.775406
  H      -7.298576     -1.842759      1.368027
  H      -6.161249     -2.715869      3.237931
  H      -7.737244     -2.292743      3.893084
  H      -4.091750     -1.007033      9.093103
  H      -3.601033      0.386062      8.077668
  H      -2.437168     -0.327678      9.246950
  H      -2.067916     -1.035462      6.931626
  H      -2.953056     -3.113519      8.805851
  H      -1.294857     -2.562155      8.504900
  H      -2.264068     -3.271635      5.937402
  H      -1.093473     -4.190190      6.859966
  H      -1.477243     -6.327410      7.495060
  H      -3.076610     -7.077867      7.536241
  H      -2.267225     -6.730756      9.793178
  H      -1.929520     -5.038144      9.515086
  H      -4.407538     -6.175763     10.488196
  H      -4.098290     -4.482991     10.135609
  H      -6.036184     -5.192894      8.817916
  H      -5.168899     -6.576529      8.165984
  H      -4.601678     -3.613876      7.673535
  H      -5.225076     -4.753630      6.510161
  N      -4.538747     -2.909541      4.878648
  N      -4.711617     -1.955700      5.532196
  H      -3.601513     -1.677313      6.807267
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943544807178
  N      -3.237169     -3.913814      2.274006
  C      -3.210076     -4.922341      1.210383
  C      -2.854000     -6.269105      1.813379
  N      -3.771100     -6.535671      2.946635
  C      -5.072673     -7.080465      2.485153
  C      -6.139917     -6.634886      3.461360
  N      -6.062331     -5.171166      3.611447
  Mo     -4.204632     -4.522990      3.919088
  N      -3.224831     -5.455807      5.416918
  C      -2.344627     -6.529045      4.933459
  C      -3.140263     -7.398199      3.975611
  H      -1.978961     -7.173685      5.743296
  H      -1.443001     -6.127773      4.429801
  H      -3.942439     -7.896092      4.537993
  H      -2.517958     -8.173774      3.496563
  H      -7.121460     -6.959497      3.099553
  H      -5.993572     -7.147500      4.430809
  H      -5.287685     -6.654041      1.496381
  H      -5.018241     -8.178536      2.389280
  H      -2.466232     -4.692154      0.440203
  H      -4.186359     -4.979982      0.693104
  H      -1.829575     -6.220802      2.209658
  H      -2.905852     -7.090265      1.076149
  C       1.358962     -1.261394      2.496191
  N       0.057672     -0.663680      2.780002
  C      -0.724652     -1.405868      3.765103
  C      -1.337933     -2.711823      3.249444
  C      -2.413549     -2.660187      2.124661
  C      -1.687838     -2.536770      0.763565
  C      -2.580621     -2.272617     -0.456187
  C      -3.527673     -1.093477     -0.225542
  C      -4.292624     -1.276324      1.084143
  C      -3.322217     -1.419256      2.255070
  C     -10.177880     -6.257460      5.932298
  N      -8.792034     -6.634654      5.666462
  C      -7.820940     -5.621024      6.082424
  C      -7.801587     -4.347279      5.234162
  C      -7.373653     -4.440300      3.747171
  C      -8.494829     -5.103839      2.911557
  C      -8.194551     -5.197231      1.406539
  C      -7.410200     -3.973333      0.900890
  C      -7.741610     -2.765800      1.773869
  C      -7.227189     -2.982216      3.204226
  C      -3.262270     -0.539343      8.557150
  N      -2.800492     -1.481665      7.503642
  C      -2.256938     -2.788318      8.025639
  C      -2.123674     -3.803428      6.885685
  C      -3.103880     -5.024898      6.847597
  C      -2.530010     -6.143393      7.747207
  C      -2.627584     -5.845982      9.248734
  C      -4.069284     -5.497367      9.694118
  C      -5.036322     -5.540174      8.510560
  C      -4.537022     -4.667145      7.359867
  H       1.955673     -1.476706      3.407908
  H       1.938394     -0.586398      1.852639
  H       1.230815     -2.207726      1.950764
  H       0.191387      0.292499      3.109713
  H      -0.110141     -1.670156      4.659548
  H      -1.532293     -0.745003      4.117614
  H      -0.543446     -3.406054      2.926320
  H      -1.800482     -3.198323      4.121551
  H      -1.033374     -3.408023      0.596705
  H      -1.010235     -1.677227      0.892671
  H      -1.938981     -2.083645     -1.331287
  H      -3.184956     -3.159153     -0.705427
  H      -4.220909     -0.993400     -1.074860
  H      -2.946273     -0.156066     -0.175588
  H      -4.966549     -0.424303      1.263222
  H      -4.927045     -2.176535      1.025176
  H      -3.867077     -1.447329      3.204219
  H      -2.674229     -0.527801      2.278182
  H     -10.347851     -5.898539      6.969608
  H     -10.491968     -5.456453      5.247534
  H     -10.832689     -7.120545      5.752127
  H      -8.586227     -7.499720      6.168198
  H      -7.995261     -5.303228      7.135923
  H      -6.824922     -6.087353      6.059689
  H      -7.111848     -3.645315      5.731180
  H      -8.790920     -3.861828      5.270395
  H      -8.779831     -6.074484      3.336291
  H      -9.374625     -4.456919      3.057900
  H      -9.154229     -5.269848      0.870777
  H      -7.647808     -6.122697      1.168849
  H      -7.635733     -3.777324     -0.157895
  H      -6.327115     -4.168459      0.968610
  H      -8.833448     -2.608263      1.772227
  H      -7.299162     -1.845103      1.365482
  H      -6.164830     -2.713709      3.239473
  H      -7.743244     -2.293802      3.890863
  H      -4.093998     -1.007821      9.094634
  H      -3.603069      0.386452      8.080866
  H      -2.439427     -0.328517      9.249585
  H      -2.070704     -1.033678      6.932665
  H      -2.954150     -3.113416      8.805917
  H      -1.296223     -2.560740      8.505533
  H      -2.264832     -3.269817      5.937544
  H      -1.093664     -4.187646      6.859776
  H      -1.475312     -6.324997      7.493767
  H      -3.073676     -7.077558      7.535420
  H      -2.262997     -6.729456      9.792393
  H      -1.929656     -5.036110      9.514194
  H      -4.405390     -6.181548     10.486282
  H      -4.098945     -4.487383     10.138005
  H      -6.035442     -5.196920      8.818090
  H      -5.166285     -6.578442      8.163957
  H      -4.601346     -3.614620      7.677040
  H      -5.224727     -4.751933      6.511151
  N      -4.540001     -2.909077      4.879951
  N      -4.712378     -1.954878      5.532944
  H      -3.603805     -1.675994      6.809312
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943546757238
  N      -3.238344     -3.913579      2.274164
  C      -3.211837     -4.922075      1.210181
  C      -2.854846     -6.268852      1.812395
  N      -3.771348     -6.535934      2.945965
  C      -5.073280     -7.080991      2.485313
  C      -6.140119     -6.634830      3.461878
  N      -6.062757     -5.170773      3.611294
  Mo     -4.204613     -4.524260      3.918916
  N      -3.223807     -5.456194      5.416595
  C      -2.343534     -6.529123      4.932430
  C      -3.139547     -7.398242      3.974720
  H      -1.977338     -7.173971      5.741873
  H      -1.442225     -6.127389      4.428542
  H      -3.941233     -7.896442      4.537558
  H      -2.517453     -8.173723      3.495258
  H      -7.121941     -6.959985      3.101311
  H      -5.992647     -7.147066      4.431385
  H      -5.288341     -6.655414      1.496191
  H      -5.019223     -8.179170      2.390416
  H      -2.468802     -4.691685      0.439388
  H      -4.188449     -4.979706      0.693542
  H      -1.830262     -6.220247      2.208257
  H      -2.906718     -7.089809      1.074950
  C       1.358019     -1.265560      2.499829
  N       0.057496     -0.663791      2.778669
  C      -0.728675     -1.401322      3.764137
  C      -1.343307     -2.708050      3.251974
  C      -2.416113     -2.658892      2.124639
  C      -1.687193     -2.535688      0.765160
  C      -2.576404     -2.270836     -0.457244
  C      -3.525173     -1.092768     -0.228253
  C      -4.293984     -1.277601      1.078869
  C      -3.326927     -1.419287      2.252723
  C     -10.177103     -6.256140      5.934838
  N      -8.791475     -6.633707      5.668250
  C      -7.819743     -5.620346      6.083402
  C      -7.800993     -4.346793      5.234876
  C      -7.373906     -4.440031      3.747667
  C      -8.495443     -5.103119      2.912282
  C      -8.195105     -5.197059      1.407266
  C      -7.407734     -3.975102      0.901902
  C      -7.738414     -2.766173      1.773186
  C      -7.227204     -2.982019      3.204853
  C      -3.258619     -0.536639      8.555799
  N      -2.799836     -1.481041      7.502794
  C      -2.258818     -2.788173      8.026137
  C      -2.123694     -3.804054      6.887037
  C      -3.103337     -5.025996      6.847477
  C      -2.528874     -6.144533      7.746631
  C      -2.626916     -5.847010      9.248061
  C      -4.069403     -5.501351      9.693260
  C      -5.035947     -5.543744      8.509275
  C      -4.536867     -4.669266      7.359671
  H       1.950502     -1.482254      3.413996
  H       1.941966     -0.592574      1.858276
  H       1.229026     -2.211777      1.954379
  H       0.192678      0.292997      3.105988
  H      -0.116452     -1.663796      4.660754
  H      -1.536052     -0.738180      4.112863
  H      -0.550165     -3.406189      2.934093
  H      -1.809906     -3.188779      4.125161
  H      -1.032521     -3.407092      0.600029
  H      -1.009946     -1.676098      0.895831
  H      -1.931967     -2.080245     -1.329931
  H      -3.179356     -3.157331     -0.709810
  H      -4.215805     -0.992290     -1.079646
  H      -2.944738     -0.154917     -0.175393
  H      -4.969742     -0.426614      1.256042
  H      -4.926903     -2.178783      1.017925
  H      -3.874699     -1.449302      3.200219
  H      -2.680711     -0.526609      2.278428
  H     -10.346376     -5.896913      6.972156
  H     -10.491603     -5.455346      5.250019
  H     -10.832102     -7.119235      5.755372
  H      -8.585809     -7.498766      6.170067
  H      -7.992958     -5.302394      7.137033
  H      -6.823934     -6.087099      6.059834
  H      -7.111427     -3.644310      5.731355
  H      -8.790558     -3.861805      5.271348
  H      -8.780997     -6.073485      3.337304
  H      -9.374917     -4.455722      3.058574
  H      -9.154845     -5.267171      0.871273
  H      -7.650639     -6.123892      1.169585
  H      -7.631026     -3.779698     -0.157472
  H      -6.325137     -4.172066      0.971898
  H      -8.829987     -2.606744      1.769508
  H      -7.293709     -1.846666      1.364608
  H      -6.165233     -2.712349      3.243345
  H      -7.746134     -2.294209      3.889949
  H      -4.091489     -1.002475      9.093813
  H      -3.597071      0.389753      8.078977
  H      -2.435034     -0.327480      9.247858
  H      -2.069501     -1.035218      6.930762
  H      -2.958144     -3.112491      8.804905
  H      -1.299055     -2.561235      8.508271
  H      -2.262688     -3.270916      5.938352
  H      -1.093456     -4.187867      6.863226
  H      -1.473988     -6.324969      7.493094
  H      -3.071499     -7.079299      7.534862
  H      -2.260252     -6.729292      9.792252
  H      -1.930802     -5.035421      9.513123
  H      -4.404879     -6.187570     10.483947
  H      -4.100663     -4.492311     10.139194
  H      -6.035477     -5.201803      8.816907
  H      -5.164752     -6.581836      8.161670
  H      -4.601809     -3.617218      7.678281
  H      -5.224093     -4.753244      6.510466
  N      -4.540086     -2.909741      4.880075
  N      -4.712617     -1.954533      5.531535
  H      -3.602945     -1.674453      6.807586
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943549925160
  N      -3.239492     -3.911328      2.275197
  C      -3.212952     -4.919494      1.210799
  C      -2.854998     -6.266189      1.812676
  N      -3.771324     -6.534065      2.946190
  C      -5.072791     -7.079923      2.485087
  C      -6.140059     -6.634783      3.461338
  N      -6.063342     -5.170831      3.611624
  Mo     -4.205584     -4.523028      3.919586
  N      -3.224345     -5.454807      5.417168
  C      -2.343786     -6.527410      4.932848
  C      -3.139272     -7.396449      3.974777
  H      -1.977619     -7.172508      5.742115
  H      -1.442458     -6.125313      4.429260
  H      -3.940784     -7.895125      4.537449
  H      -2.516878     -8.171523      3.495055
  H      -7.121492     -6.960250      3.099933
  H      -5.993045     -7.147445      4.430678
  H      -5.287703     -6.654440      1.495900
  H      -5.018003     -8.178065      2.390138
  H      -2.470323     -4.688582      0.439734
  H      -4.189741     -4.977137      0.694555
  H      -1.830428     -6.216988      2.208504
  H      -2.906392     -7.087060      1.075110
  C       1.361939     -1.277045      2.495205
  N       0.064209     -0.669586      2.774746
  C      -0.723937     -1.402669      3.761946
  C      -1.343764     -2.708164      3.252551
  C      -2.416512     -2.657351      2.125527
  C      -1.688312     -2.534516      0.765700
  C      -2.578288     -2.268472     -0.455959
  C      -3.525716     -1.089528     -0.225943
  C      -4.293999     -1.274072      1.081534
  C      -3.326204     -1.417013      2.254618
  C     -10.176302     -6.262227      5.934300
  N      -8.790078     -6.637474      5.667575
  C      -7.819893     -5.622810      6.083120
  C      -7.802608     -4.348943      5.234987
  C      -7.374946     -4.441023      3.747796
  C      -8.495503     -5.104487      2.911463
  C      -8.194391     -5.197393      1.406497
  C      -7.406429     -3.975341      0.902366
  C      -7.738289     -2.766611      1.773426
  C      -7.229301     -2.982614      3.205910
  C      -3.260300     -0.534646      8.554825
  N      -2.800902     -1.479155      7.502164
  C      -2.259460     -2.785923      8.025919
  C      -2.124800     -3.802117      6.887203
  C      -3.104107     -5.024466      6.847918
  C      -2.528945     -6.142620      7.747034
  C      -2.627323     -5.844989      9.248383
  C      -4.070481     -5.501868      9.693429
  C      -5.036650     -5.543783      8.509046
  C      -4.537638     -4.668254      7.360296
  H       1.953844     -1.496329      3.409135
  H       1.948507     -0.606559      1.853437
  H       1.228548     -2.222674      1.949778
  H       0.203662      0.287060      3.100701
  H      -0.111991     -1.665868      4.658565
  H      -1.528726     -0.736145      4.110171
  H      -0.553339     -3.410061      2.936155
  H      -1.811977     -3.185044      4.127054
  H      -1.034597     -3.406503      0.599853
  H      -1.010174     -1.675608      0.896073
  H      -1.934323     -2.078380     -1.329098
  H      -3.182472     -3.154216     -0.708244
  H      -4.216671     -0.987914     -1.076935
  H      -2.944313     -0.152283     -0.172865
  H      -4.968715     -0.422385      1.259304
  H      -4.927899     -2.174585      1.020807
  H      -3.873078     -1.446507      3.202668
  H      -2.678950     -0.525033      2.279785
  H     -10.346127     -5.903652      6.971749
  H     -10.492071     -5.461666      5.249789
  H     -10.829923     -7.126298      5.754502
  H      -8.582969     -7.502355      6.169130
  H      -7.993765     -5.305322      7.136789
  H      -6.823473     -6.088289      6.059772
  H      -7.114174     -3.645719      5.731958
  H      -8.792834     -3.865277      5.271460
  H      -8.780426     -6.075329      3.335807
  H      -9.375524     -4.457818      3.057738
  H      -9.153946     -5.266756      0.870063
  H      -7.650115     -6.124227      1.168283
  H      -7.628389     -3.779785     -0.157266
  H      -6.323908     -4.172247      0.973732
  H      -8.829865     -2.607185      1.768231
  H      -7.293003     -1.847048      1.365635
  H      -6.167850     -2.711246      3.246889
  H      -7.750905     -2.296129      3.890307
  H      -4.093382     -1.000356      9.092593
  H      -3.598570      0.391676      8.077723
  H      -2.437010     -0.325283      9.247176
  H      -2.070457     -1.032944      6.930655
  H      -2.958230     -3.110104      8.805241
  H      -1.299504     -2.558648      8.507513
  H      -2.264166     -3.269132      5.938479
  H      -1.094480     -4.185754      6.862704
  H      -1.473909     -6.322115      7.493384
  H      -3.070728     -7.077925      7.535512
  H      -2.259012     -6.726418      9.792851
  H      -1.932711     -5.032060      9.513294
  H      -4.405499     -6.189904     10.482744
  H      -4.103174     -4.493654     10.141071
  H      -6.036326     -5.202422      8.816900
  H      -5.165260     -6.581688      8.160783
  H      -4.602512     -3.616579      7.680079
  H      -5.224786     -4.751313      6.510947
  N      -4.541307     -2.908697      4.881564
  N      -4.713786     -1.953259      5.532606
  H      -3.604361     -1.673007      6.807766
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943553719920
  N      -3.241297     -3.908787      2.276006
  C      -3.214824     -4.916602      1.211110
  C      -2.854946     -6.263095      1.812509
  N      -3.770572     -6.531759      2.946405
  C      -5.071789     -7.078554      2.485292
  C      -6.139593     -6.634596      3.461538
  N      -6.063843     -5.170592      3.613200
  Mo     -4.206046     -4.521698      3.920816
  N      -3.223600     -5.453585      5.417639
  C      -2.342635     -6.525505      4.932910
  C      -3.137644     -7.394317      3.974403
  H      -1.976602     -7.171132      5.741841
  H      -1.441289     -6.122933      4.429719
  H      -3.938626     -7.893883      4.537037
  H      -2.514808     -8.168549      3.493903
  H      -7.120515     -6.960401      3.099005
  H      -5.993224     -7.147874      4.430631
  H      -5.287011     -6.653003      1.496211
  H      -5.015911     -8.176623      2.390031
  H      -2.473222     -4.684642      0.439389
  H      -4.192120     -4.974827      0.695957
  H      -1.830217     -6.212805      2.207801
  H      -2.905896     -7.084059      1.075010
  C       1.366711     -1.291432      2.495341
  N       0.072179     -0.675099      2.770392
  C      -0.722109     -1.399608      3.758988
  C      -1.347963     -2.704411      3.254557
  C      -2.418468     -2.654498      2.126131
  C      -1.689090     -2.532511      0.766980
  C      -2.577963     -2.266746     -0.455611
  C      -3.526156     -1.088179     -0.226753
  C      -4.295743     -1.272815      1.079979
  C      -3.328595     -1.414334      2.253765
  C     -10.177245     -6.268445      5.930982
  N      -8.790374     -6.641766      5.665142
  C      -7.821673     -5.626597      6.082858
  C      -7.804678     -4.351744      5.236221
  C      -7.376124     -4.441905      3.749104
  C      -8.495786     -5.105650      2.911833
  C      -8.194242     -5.197252      1.406888
  C      -7.405967     -3.974960      0.904133
  C      -7.739013     -2.766602      1.775253
  C      -7.232258     -2.982896      3.208604
  C      -3.258096     -0.531106      8.552668
  N      -2.798261     -1.476933      7.501324
  C      -2.259434     -2.784296      8.026472
  C      -2.124904     -3.800989      6.888408
  C      -3.104146     -5.023611      6.848465
  C      -2.528594     -6.141816      7.747214
  C      -2.627021     -5.844168      9.248508
  C      -4.070778     -5.503537      9.693599
  C      -5.036689     -5.544416      8.508855
  C      -4.537608     -4.667898      7.360981
  H       1.954871     -1.512365      3.411289
  H       1.959076     -0.626018      1.853627
  H       1.228759     -2.237424      1.951683
  H       0.216954      0.281983      3.092745
  H      -0.113450     -1.661939      4.658122
  H      -1.524123     -0.727333      4.102467
  H      -0.560509     -3.412011      2.943406
  H      -1.819975     -3.174214      4.130763
  H      -1.035605     -3.404821      0.602042
  H      -1.010873     -1.673736      0.897467
  H      -1.932987     -2.076420     -1.327956
  H      -3.181696     -3.152613     -0.708745
  H      -4.215979     -0.986780     -1.078684
  H      -2.945338     -0.150617     -0.172661
  H      -4.971222     -0.421514      1.256655
  H      -4.928788     -2.173822      1.019212
  H      -3.875531     -1.442490      3.201833
  H      -2.681361     -0.522221      2.277884
  H     -10.348400     -5.911133      6.968652
  H     -10.493219     -5.467459      5.247038
  H     -10.829737     -7.133036      5.749605
  H      -8.582487     -7.507022      6.165729
  H      -7.997060     -5.310352      7.136672
  H      -6.824848     -6.091253      6.060311
  H      -7.117115     -3.648615      5.734463
  H      -8.795316     -3.868891      5.272853
  H      -8.779852     -6.077116      3.335363
  H      -9.376367     -4.459786      3.058359
  H      -9.153756     -5.265812      0.870267
  H      -7.650149     -6.123974      1.167747
  H      -7.626861     -3.779103     -0.155681
  H      -6.323550     -4.171707      0.976589
  H      -8.830580     -2.607160      1.768530
  H      -7.293026     -1.846954      1.368476
  H      -6.171572     -2.709138      3.252368
  H      -7.757181     -2.298322      3.892392
  H      -4.092491     -0.995246      9.089719
  H      -3.594499      0.395289      8.074392
  H      -2.435392     -0.322303      9.245878
  H      -2.066139     -1.031854      6.931134
  H      -2.959314     -3.107152      8.805374
  H      -1.299733     -2.558004      8.509042
  H      -2.264270     -3.268221      5.939569
  H      -1.094688     -4.184925      6.863431
  H      -1.473514     -6.320764      7.493311
  H      -3.069892     -7.077437      7.535828
  H      -2.257027     -6.724747      9.793216
  H      -1.933884     -5.029879      9.513116
  H      -4.405441     -6.193615     10.481292
  H      -4.104791     -4.496294     10.143254
  H      -6.036296     -5.203185      8.817173
  H      -5.165830     -6.582019      8.159888
  H      -4.602337     -3.616544      7.681798
  H      -5.224747     -4.750071      6.511532
  N      -4.541425     -2.907304      4.883141
  N      -4.714245     -1.951350      5.533210
  H      -3.601712     -1.670019      6.805980
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943555527270
  N      -3.243576     -3.906798      2.276162
  C      -3.216084     -4.913985      1.210625
  C      -2.854536     -6.260157      1.811689
  N      -3.770100     -6.529658      2.945351
  C      -5.071039     -7.077261      2.484027
  C      -6.139329     -6.634967      3.460851
  N      -6.064998     -5.170959      3.614161
  Mo     -4.207334     -4.520862      3.921141
  N      -3.224043     -5.453027      5.417489
  C      -2.342564     -6.524318      4.932453
  C      -3.136863     -7.392619      3.972906
  H      -1.977311     -7.170805      5.741074
  H      -1.440825     -6.121372      4.430264
  H      -3.937680     -7.893168      4.534912
  H      -2.513359     -8.165941      3.491816
  H      -7.119832     -6.961364      3.097739
  H      -5.992856     -7.149047      4.429489
  H      -5.286700     -6.651213      1.495269
  H      -5.014115     -8.175206      2.387975
  H      -2.474951     -4.680701      0.438965
  H      -4.193434     -4.973181      0.695676
  H      -1.829951     -6.208559      2.207199
  H      -2.904418     -7.081260      1.074265
  C       1.369909     -1.307826      2.499636
  N       0.078923     -0.681038      2.767841
  C      -0.723510     -1.395286      3.757310
  C      -1.355242     -2.699522      3.258509
  C      -2.421985     -2.651680      2.126779
  C      -1.689262     -2.529923      0.769437
  C      -2.574501     -2.263378     -0.455780
  C      -3.524943     -1.086277     -0.228865
  C      -4.298355     -1.273112      1.075361
  C      -3.334061     -1.412638      2.251756
  C     -10.177404     -6.275904      5.929680
  N      -8.790196     -6.647681      5.663656
  C      -7.822439     -5.632259      6.083142
  C      -7.806585     -4.356205      5.238289
  C      -7.377862     -4.443669      3.750992
  C      -8.496891     -5.106563      2.912262
  C      -8.194156     -5.195882      1.407355
  C      -7.404106     -3.973592      0.907354
  C      -7.738364     -2.765843      1.778765
  C      -7.235213     -2.983611      3.213228
  C      -3.250343     -0.524677      8.548503
  N      -2.793772     -1.473833      7.498687
  C      -2.259664     -2.782585      8.025674
  C      -2.125413     -3.800096      6.888361
  C      -3.104683     -5.022856      6.848311
  C      -2.528600     -6.140758      7.747163
  C      -2.626948     -5.842031      9.248181
  C      -4.071432     -5.504564      9.693416
  C      -5.037017     -5.544858      8.508307
  C      -4.538032     -4.667404      7.361161
  H       1.952565     -1.530676      3.418658
  H       1.969868     -0.648486      1.858712
  H       1.227238     -2.254263      1.957927
  H       0.229635      0.276524      3.086006
  H      -0.119726     -1.656074      4.660232
  H      -1.522757     -0.716342      4.093973
  H      -0.571047     -3.414124      2.955156
  H      -1.833497     -3.160079      4.136436
  H      -1.035869     -3.402599      0.606012
  H      -1.010997     -1.671501      0.901852
  H      -1.926651     -2.071118     -1.325577
  H      -3.176459     -3.149405     -0.712499
  H      -4.211935     -0.984863     -1.083075
  H      -2.945692     -0.147913     -0.171622
  H      -4.976302     -0.423380      1.250144
  H      -4.929158     -2.175714      1.012626
  H      -3.883092     -1.440905      3.198711
  H      -2.688260     -0.519425      2.276937
  H     -10.348989     -5.919798      6.967699
  H     -10.493889     -5.474431      5.246527
  H     -10.829140     -7.140841      5.747229
  H      -8.581559     -7.513585      6.162775
  H      -7.998497     -5.317629      7.137355
  H      -6.825191     -6.096020      6.060467
  H      -7.119722     -3.653174      5.737582
  H      -8.797707     -3.874389      5.275815
  H      -8.780713     -6.078763      3.334296
  H      -9.377788     -4.461199      3.059074
  H      -9.153329     -5.262225      0.869825
  H      -7.651030     -6.122848      1.166926
  H      -7.622746     -3.776744     -0.152758
  H      -6.321869     -4.170712      0.981931
  H      -8.829796     -2.605632      1.769721
  H      -7.290692     -1.846234      1.373794
  H      -6.175320     -2.707501      3.261014
  H      -7.764062     -2.301609      3.896588
  H      -4.085621     -0.985453      9.087039
  H      -3.584472      0.401654      8.068536
  H      -2.426461     -0.316930      9.240603
  H      -2.060107     -1.032377      6.927692
  H      -2.961787     -3.102969      8.803599
  H      -1.300347     -2.558275      8.509936
  H      -2.265084     -3.267869      5.939318
  H      -1.095319     -4.184276      6.862929
  H      -1.473536     -6.319513      7.493044
  H      -3.069614     -7.076689      7.536361
  H      -2.254434     -6.720956      9.793834
  H      -1.935844     -5.025549      9.511436
  H      -4.405291     -6.196756     10.479599
  H      -4.107237     -4.498245     10.144968
  H      -6.036768     -5.204137      8.816790
  H      -5.165969     -6.582236      8.158651
  H      -4.602615     -3.616345      7.682955
  H      -5.225362     -4.748727      6.511751
  N      -4.541788     -2.906187      4.883930
  N      -4.715162     -1.949505      5.532689
  H      -3.597803     -1.665877      6.803708
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943556086769
  N      -3.244836     -3.905721      2.277015
  C      -3.216893     -4.912692      1.211274
  C      -2.854414     -6.258768      1.812032
  N      -3.770005     -6.528589      2.945577
  C      -5.070838     -7.076366      2.483873
  C      -6.139807     -6.634814      3.460525
  N      -6.066195     -5.170700      3.614736
  Mo     -4.208528     -4.520482      3.922109
  N      -3.224634     -5.452848      5.418103
  C      -2.342776     -6.523770      4.933051
  C      -3.136731     -7.391780      3.972981
  H      -1.978054     -7.170634      5.741623
  H      -1.440755     -6.120705      4.431457
  H      -3.937577     -7.892657      4.534632
  H      -2.512936     -8.164733      3.491678
  H      -7.119975     -6.961235      3.096513
  H      -5.993896     -7.149408      4.428956
  H      -5.286654     -6.649838      1.495362
  H      -5.013410     -8.174227      2.387193
  H      -2.476201     -4.678527      0.439510
  H      -4.194401     -4.972737      0.696710
  H      -1.829884     -6.206686      2.207598
  H      -2.903906     -7.079880      1.074593
  C       1.371087     -1.315066      2.502196
  N       0.082125     -0.682757      2.767258
  C      -0.724746     -1.391979      3.756646
  C      -1.359129     -2.695951      3.260621
  C      -2.423895     -2.649831      2.127588
  C      -1.689862     -2.528238      0.770965
  C      -2.573869     -2.262824     -0.455383
  C      -3.525966     -1.086731     -0.229980
  C      -4.300394     -1.273804      1.073627
  C      -3.336892     -1.411295      2.250878
  C     -10.177749     -6.280703      5.927348
  N      -8.789936     -6.650740      5.662123
  C      -7.823730     -5.634316      6.082779
  C      -7.808831     -4.357905      5.238462
  C      -7.379351     -4.444085      3.751315
  C      -8.497664     -5.106730      2.911409
  C      -8.193637     -5.195306      1.406717
  C      -7.402539     -3.973191      0.908202
  C      -7.737726     -2.765497      1.779397
  C      -7.236922     -2.983626      3.214697
  C      -3.242155     -0.519913      8.545413
  N      -2.789676     -1.472240      7.496699
  C      -2.258687     -2.781700      8.025315
  C      -2.125196     -3.799989      6.888646
  C      -3.104728     -5.022577      6.848915
  C      -2.528352     -6.140640      7.747520
  C      -2.626844     -5.841963      9.248482
  C      -4.071925     -5.507155      9.693890
  C      -5.037055     -5.546172      8.508313
  C      -4.537865     -4.667255      7.362386
  H       1.950694     -1.539987      3.422651
  H       1.975255     -0.658434      1.862451
  H       1.225828     -2.261134      1.960516
  H       0.236176      0.274717      3.084073
  H      -0.123793     -1.651994      4.661723
  H      -1.522624     -0.709576      4.089515
  H      -0.576485     -3.413952      2.961388
  H      -1.840634     -3.151519      4.139166
  H      -1.035818     -3.400616      0.608577
  H      -1.012181     -1.669420      0.903767
  H      -1.925113     -2.069932     -1.324363
  H      -3.174464     -3.149597     -0.712827
  H      -4.212148     -0.986504     -1.084980
  H      -2.947951     -0.147616     -0.172496
  H      -4.979807     -0.425022      1.247302
  H      -4.929697     -2.177324      1.010851
  H      -3.886415     -1.438897      3.197537
  H      -2.691968     -0.517403      2.275584
  H     -10.350387     -5.924973      6.965324
  H     -10.494713     -5.479458      5.244145
  H     -10.828362     -7.146356      5.744293
  H      -8.580547     -7.516714      6.160805
  H      -8.001096     -5.320354      7.136977
  H      -6.825840     -6.096762      6.060798
  H      -7.122809     -3.654536      5.738360
  H      -8.800416     -3.877052      5.275856
  H      -8.781526     -6.079235      3.332738
  H      -9.378789     -4.461586      3.057737
  H      -9.152359     -5.260607      0.868247
  H      -7.650911     -6.122459      1.166112
  H      -7.619682     -3.776083     -0.152175
  H      -6.320495     -4.170543      0.984239
  H      -8.829078     -2.604882      1.768679
  H      -7.288993     -1.846008      1.375336
  H      -6.177373     -2.706597      3.264691
  H      -7.767748     -2.302620      3.897517
  H      -4.076897     -0.978005      9.087028
  H      -3.575794      0.405856      8.064035
  H      -2.416237     -0.312107      9.235074
  H      -2.055467     -1.034087      6.923742
  H      -2.962094     -3.100009      8.802920
  H      -1.299324     -2.558752      8.510158
  H      -2.265364     -3.268115      5.939549
  H      -1.095244     -4.184475      6.862871
  H      -1.473300     -6.319381      7.493375
  H      -3.069356     -7.076537      7.536481
  H      -2.252453     -6.719962      9.794329
  H      -1.937293     -5.023999      9.511194
  H      -4.405223     -6.201418     10.478479
  H      -4.109120     -4.501800     10.147462
  H      -6.037040     -5.206094      8.816748
  H      -5.165560     -6.583134      8.157235
  H      -4.601959     -3.616626      7.685672
  H      -5.225517     -4.747145      6.513071
  N      -4.541767     -2.905618      4.885266
  N      -4.715433     -1.948809      5.533822
  H      -3.594717     -1.663645      6.803631
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.939223011384
  N      -3.245772     -3.905239      2.276750
  C      -3.217423     -4.911809      1.210815
  C      -2.854258     -6.257702      1.811418
  N      -3.769625     -6.527955      2.944988
  C      -5.070429     -7.075948      2.483606
  C      -6.139469     -6.634792      3.460351
  N      -6.066540     -5.170729      3.614600
  Mo     -4.209191     -4.519948      3.921957
  N      -3.224817     -5.452603      5.417649
  C      -2.342417     -6.522953      4.932369
  C      -3.136100     -7.391146      3.972174
  H      -1.977364     -7.169760      5.740822
  H      -1.440641     -6.119308      4.430799
  H      -3.936823     -7.892294      4.533746
  H      -2.512058     -8.163833      3.490762
  H      -7.119512     -6.961442      3.096201
  H      -5.993456     -7.149388      4.428740
  H      -5.286667     -6.649410      1.495188
  H      -5.012880     -8.173784      2.386809
  H      -2.477068     -4.676910      0.438980
  H      -4.195053     -4.972568      0.696556
  H      -1.829759     -6.205180      2.206986
  H      -2.903449     -7.078794      1.073951
  C       1.370154     -1.317453      2.507260
  N       0.081749     -0.682832      2.769534
  C      -0.728151     -1.389836      3.757939
  C      -1.362476     -2.694005      3.262675
  C      -2.425410     -2.649197      2.127640
  C      -1.689305     -2.528113      0.772038
  C      -2.571020     -2.262691     -0.456032
  C      -3.524828     -1.087636     -0.232369
  C      -4.301250     -1.275431      1.069950
  C      -3.339410     -1.411196      2.248734
  C     -10.178017     -6.281187      5.927739
  N      -8.790370     -6.651496      5.661996
  C      -7.823868     -5.635455      6.082995
  C      -7.809012     -4.358854      5.239007
  C      -7.379867     -4.444670      3.751803
  C      -8.498108     -5.107306      2.911817
  C      -8.193849     -5.195384      1.407101
  C      -7.403191     -3.972770      0.908894
  C      -7.738676     -2.765442      1.780452
  C      -7.237780     -2.983981      3.215661
  C      -3.236344     -0.518179      8.543483
  N      -2.786482     -1.472350      7.495353
  C      -2.257827     -2.782320      8.024970
  C      -2.124548     -3.800796      6.888459
  C      -3.104707     -5.022785      6.848602
  C      -2.528875     -6.141215      7.747186
  C      -2.626918     -5.842029      9.248056
  C      -4.071913     -5.507405      9.693790
  C      -5.037043     -5.545927      8.508239
  C      -4.537712     -4.667067      7.362256
  H       1.947218     -1.543706      3.428995
  H       1.977027     -0.661751      1.869142
  H       1.224474     -2.263119      1.964998
  H       0.236785      0.274588      3.086025
  H      -0.129499     -1.649148      4.664812
  H      -1.526052     -0.706047      4.087872
  H      -0.579998     -3.413325      2.966297
  H      -1.846588     -3.147173      4.141121
  H      -1.035321     -3.400783      0.610822
  H      -1.011541     -1.669514      0.905837
  H      -1.920520     -2.068705     -1.323464
  H      -3.170135     -3.149886     -0.715401
  H      -4.209630     -0.988333     -1.088578
  H      -2.948008     -0.147839     -0.174071
  H      -4.982275     -0.427671      1.242269
  H      -4.929146     -2.180030      1.006454
  H      -3.890308     -1.438500      3.194641
  H      -2.695313     -0.516725      2.273804
  H     -10.350242     -5.925743      6.965880
  H     -10.494976     -5.479640      5.244889
  H     -10.828920     -7.146601      5.744597
  H      -8.581185     -7.517886      6.160008
  H      -8.001132     -5.321836      7.137306
  H      -6.826005     -6.097930      6.060758
  H      -7.122792     -3.655629      5.738901
  H      -8.800568     -3.877975      5.276684
  H      -8.781756     -6.079985      3.332907
  H      -9.379397     -4.462402      3.058185
  H      -9.152426     -5.260920      0.868404
  H      -7.650746     -6.122293      1.166415
  H      -7.620559     -3.775402     -0.151391
  H      -6.320978     -4.169522      0.984710
  H      -8.830034     -2.604922      1.769759
  H      -7.289971     -1.845823      1.376681
  H      -6.178300     -2.706705      3.265561
  H      -7.768684     -2.303393      3.898826
  H      -4.070478     -0.974972      9.087129
  H      -3.570176      0.407117      8.061322
  H      -2.409141     -0.310015      9.231495
  H      -2.051783     -1.036437      6.921185
  H      -2.962683     -3.099410      8.801753
  H      -1.298727     -2.560554      8.510883
  H      -2.264484     -3.268882      5.939358
  H      -1.094781     -4.185768      6.862975
  H      -1.474002     -6.320866      7.493002
  H      -3.070681     -7.076669      7.536218
  H      -2.252001     -6.719598      9.794218
  H      -1.937573     -5.023634      9.509966
  H      -4.405091     -6.202017     10.478114
  H      -4.109069     -4.502244     10.147787
  H      -6.037019     -5.205742      8.816528
  H      -5.165472     -6.582803      8.156954
  H      -4.601574     -3.616386      7.685399
  H      -5.225624     -4.746950      6.513097
  N      -4.541512     -2.904859      4.884788
  N      -4.715379     -1.948288      5.533892
  H      -3.592267     -1.663119      6.803638
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943499867059
  N      -3.251720     -3.901925      2.274889
  C      -3.219067     -4.905469      1.207617
  C      -2.851007     -6.249721      1.807405
  N      -3.765460     -6.523150      2.940503
  C      -5.065891     -7.072763      2.481035
  C      -6.136129     -6.634979      3.458185
  N      -6.068938     -5.171349      3.613100
  Mo     -4.214155     -4.516203      3.920331
  N      -3.226255     -5.450686      5.414304
  C      -2.339582     -6.516875      4.928049
  C      -3.130790     -7.386384      3.966410
  H      -1.972840     -7.163302      5.735914
  H      -1.439171     -6.109069      4.427390
  H      -3.931060     -7.889353      4.526904
  H      -2.504801     -8.157241      3.484589
  H      -7.114929     -6.963424      3.092319
  H      -5.989807     -7.149799      4.426211
  H      -5.285119     -6.645899      1.493390
  H      -5.007361     -8.170373      2.383035
  H      -2.480596     -4.664870      0.435955
  H      -4.197071     -4.972082      0.694675
  H      -1.827068     -6.193750      2.203769
  H      -2.897359     -7.070733      1.069788
  C       1.360999     -1.332527      2.545478
  N       0.077153     -0.680698      2.787461
  C      -0.755256     -1.371451      3.767874
  C      -1.387853     -2.677642      3.278463
  C      -2.436899     -2.644021      2.128230
  C      -1.685315     -2.526060      0.780361
  C      -2.550091     -2.262178     -0.460590
  C      -3.518288     -1.096260     -0.250675
  C      -4.309018     -1.289894      1.042188
  C      -3.359434     -1.410930      2.232273
  C     -10.180152     -6.283616      5.932028
  N      -8.794332     -6.657163      5.661117
  C      -7.824444     -5.645104      6.084736
  C      -7.809574     -4.366910      5.243582
  C      -7.383616     -4.449834      3.755851
  C      -8.501668     -5.112189      2.915613
  C      -8.195825     -5.196304      1.410638
  C      -7.408010     -3.970082      0.914974
  C      -7.745745     -2.765471      1.789172
  C      -7.244176     -2.987284      3.223652
  C      -3.183536     -0.502916      8.527668
  N      -2.757769     -1.473082      7.484392
  C      -2.249675     -2.787546      8.022429
  C      -2.118683     -3.808001      6.887495
  C      -3.104891     -5.024302      6.846538
  C      -2.535156     -6.146155      7.745536
  C      -2.632575     -5.843813      9.245650
  C      -4.078001     -5.512073      9.691552
  C      -5.040608     -5.544405      8.504077
  C      -4.536974     -4.664093      7.360452
  H       1.918634     -1.569824      3.476425
  H       1.988190     -0.683327      1.920642
  H       1.212210     -2.274484      1.997703
  H       0.239722      0.275956      3.102444
  H      -0.174171     -1.624805      4.688344
  H      -1.553626     -0.677836      4.075198
  H      -0.606226     -3.406226      3.004188
  H      -1.891860     -3.112616      4.155732
  H      -1.030577     -3.399990      0.628053
  H      -1.008136     -1.668151      0.921555
  H      -1.886993     -2.059399     -1.316400
  H      -3.136596     -3.153460     -0.733836
  H      -4.193008     -1.005529     -1.115770
  H      -2.951898     -0.150499     -0.187281
  H      -5.003168     -0.450780      1.203967
  H      -4.925116     -2.203478      0.973959
  H      -3.920426     -1.435961      3.172591
  H      -2.722506     -0.511477      2.259412
  H     -10.348116     -5.930754      6.971742
  H     -10.496819     -5.479087      5.252561
  H     -10.834241     -7.146466      5.748256
  H      -8.587320     -7.527279      6.153236
  H      -8.000196     -5.334337      7.140092
  H      -6.827110     -6.108451      6.059858
  H      -7.121329     -3.665145      5.743239
  H      -8.800680     -3.885415      5.283854
  H      -8.783708     -6.086182      3.334915
  H      -9.384106     -4.469024      3.062472
  H      -9.153344     -5.263047      0.870213
  H      -7.650314     -6.121566      1.169118
  H      -7.626700     -3.770730     -0.144680
  H      -6.324513     -4.162394      0.989500
  H      -8.837131     -2.605554      1.778617
  H      -7.297123     -1.844931      1.387618
  H      -6.185203     -2.708150      3.272767
  H      -7.775574     -2.309998      3.909613
  H      -4.011957     -0.947880      9.089544
  H      -3.518927      0.418518      8.039167
  H      -2.344528     -0.292392      9.200504
  H      -2.019427     -1.056917      6.899280
  H      -2.966758     -3.093688      8.792331
  H      -1.292726     -2.576133      8.517159
  H      -2.255977     -3.275946      5.938136
  H      -1.090701     -4.197676      6.864773
  H      -1.481290     -6.333085      7.492954
  H      -3.083061     -7.077892      7.533630
  H      -2.253751     -6.717944      9.794497
  H      -1.945981     -5.021621      9.502881
  H      -4.411638     -6.211138     10.471669
  H      -4.116078     -4.509404     10.150878
  H      -6.041064     -5.203496      8.809517
  H      -5.167886     -6.579916      8.149004
  H      -4.597427     -3.613701      7.685215
  H      -5.225888     -4.739859      6.509452
  N      -4.538655     -2.898868      4.880257
  N      -4.714017     -1.944337      5.533987
  H      -3.570433     -1.657693      6.803072
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943562272376
  N      -3.245959     -3.904815      2.277414
  C      -3.216669     -4.911114      1.211418
  C      -2.852867     -6.256847      1.811864
  N      -3.768471     -6.527640      2.945064
  C      -5.069030     -7.075647      2.483156
  C      -6.139023     -6.634858      3.458881
  N      -6.066930     -5.170799      3.613349
  Mo     -4.210054     -4.519866      3.922325
  N      -3.225459     -5.452744      5.418007
  C      -2.342122     -6.522310      4.932785
  C      -3.135207     -7.390835      3.972309
  H      -1.976687     -7.168850      5.741247
  H      -1.440620     -6.117838      4.431377
  H      -3.936103     -7.891996      4.533615
  H      -2.510896     -8.163426      3.491092
  H      -7.118539     -6.961541      3.093320
  H      -5.994168     -7.149550      4.427367
  H      -5.285024     -6.649007      1.494717
  H      -5.011452     -8.173458      2.386168
  H      -2.476518     -4.675271      0.439709
  H      -4.194284     -4.972899      0.697223
  H      -1.828539     -6.204013      2.207798
  H      -2.901560     -7.077821      1.074254
  C       1.369176     -1.318969      2.510695
  N       0.081789     -0.681733      2.771625
  C      -0.730905     -1.386938      3.758893
  C      -1.364887     -2.691358      3.264302
  C      -2.426597     -2.648141      2.128190
  C      -1.689560     -2.527053      0.772999
  C      -2.570314     -2.262500     -0.455991
  C      -3.526196     -1.088840     -0.233552
  C      -4.302985     -1.276994      1.068470
  C      -3.341530     -1.410697      2.247722
  C     -10.177575     -6.281851      5.928257
  N      -8.790071     -6.652111      5.661618
  C      -7.823474     -5.636154      6.082603
  C      -7.808932     -4.359583      5.238608
  C      -7.380405     -4.445302      3.751291
  C      -8.498823     -5.107950      2.911552
  C      -8.194834     -5.195813      1.406758
  C      -7.404686     -3.972892      0.908479
  C      -7.740009     -2.765759      1.780418
  C      -7.238440     -2.984514      3.215383
  C      -3.227180     -0.515651      8.540623
  N      -2.781847     -1.472862      7.493356
  C      -2.255983     -2.783226      8.024653
  C      -2.123550     -3.802501      6.888757
  C      -3.105110     -5.023247      6.849064
  C      -2.530663     -6.142273      7.747960
  C      -2.629180     -5.842595      9.248661
  C      -4.074501     -5.508856      9.693982
  C      -5.038686     -5.545618      8.507645
  C      -4.537823     -4.666218      7.362680
  H       1.943824     -1.548442      3.433157
  H       1.978941     -0.663455      1.875171
  H       1.222427     -2.263213      1.966263
  H       0.238482      0.275168      3.088878
  H      -0.134378     -1.645715      4.667437
  H      -1.528801     -0.701862      4.086111
  H      -0.582329     -3.411468      2.970192
  H      -1.851073     -3.142496      4.142450
  H      -1.035007     -3.399441      0.612418
  H      -1.012233     -1.668161      0.907190
  H      -1.919094     -2.067426     -1.322634
  H      -3.167687     -3.150595     -0.716224
  H      -4.210779     -0.991398     -1.090151
  H      -2.950983     -0.148031     -0.175879
  H      -4.985578     -0.430339      1.240004
  H      -4.929376     -2.182656      1.005159
  H      -3.892643     -1.437208      3.193559
  H      -2.698145     -0.515709      2.272049
  H     -10.349139     -5.926626      6.966579
  H     -10.494960     -5.480150      5.245785
  H     -10.828618     -7.147204      5.745342
  H      -8.580770     -7.518839      6.158967
  H      -8.000644     -5.322649      7.136946
  H      -6.825490     -6.098356      6.060129
  H      -7.122413     -3.656340      5.738161
  H      -8.800458     -3.878684      5.276574
  H      -8.782211     -6.080731      3.332590
  H      -9.380166     -4.463174      3.058111
  H      -9.153425     -5.261591      0.868121
  H      -7.651510     -6.122556      1.165939
  H      -7.622676     -3.775328     -0.151641
  H      -6.322352     -4.169276      0.983639
  H      -8.831368     -2.605281      1.770116
  H      -7.291423     -1.846082      1.376667
  H      -6.178844     -2.707501      3.264573
  H      -7.768721     -2.303917      3.899001
  H      -4.059456     -0.970659      9.088584
  H      -3.562393      0.408524      8.057261
  H      -2.397388     -0.306118      9.225088
  H      -2.046902     -1.040201      6.916834
  H      -2.962302     -3.098411      8.800872
  H      -1.296945     -2.562820      8.511305
  H      -2.262737     -3.270750      5.939475
  H      -1.094214     -4.188648      6.863987
  H      -1.475829     -6.323105      7.494537
  H      -3.073388     -7.077107      7.536552
  H      -2.253444     -6.719443      9.795398
  H      -1.940610     -5.023363      9.509982
  H      -4.408083     -6.204859     10.476896
  H      -4.112038     -4.504461     10.149611
  H      -6.038788     -5.205110      8.815074
  H      -5.167093     -6.582090      8.155228
  H      -4.600353     -3.615734      7.686740
  H      -5.225834     -4.744373      6.513036
  N      -4.541215     -2.904387      4.884608
  N      -4.715280     -1.948728      5.535263
  H      -3.588970     -1.662960      6.804558
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943563940357
  N      -3.245365     -3.905848      2.276925
  C      -3.216768     -4.912503      1.211150
  C      -2.853616     -6.258338      1.811801
  N      -3.769120     -6.528552      2.945226
  C      -5.070052     -7.076094      2.483623
  C      -6.139516     -6.634304      3.459614
  N      -6.066493     -5.170160      3.613430
  Mo     -4.209230     -4.520468      3.922067
  N      -3.225317     -5.453242      5.418125
  C      -2.342462     -6.523235      4.932807
  C      -3.135927     -7.391686      3.972592
  H      -1.976927     -7.169730      5.741281
  H      -1.440981     -6.119100      4.431103
  H      -3.936813     -7.892624      4.534128
  H      -2.511918     -8.164567      3.491450
  H      -7.119450     -6.960808      3.094945
  H      -5.994213     -7.148621      4.428274
  H      -5.285734     -6.649778      1.494974
  H      -5.013147     -8.173995      2.387119
  H      -2.476397     -4.677546      0.439359
  H      -4.194338     -4.973500      0.696745
  H      -1.829164     -6.205938      2.207500
  H      -2.902822     -7.079397      1.074301
  C       1.367613     -1.312886      2.507885
  N       0.078605     -0.679610      2.770399
  C      -0.730732     -1.387877      3.758382
  C      -1.362765     -2.692889      3.262654
  C      -2.425634     -2.649381      2.127420
  C      -1.688991     -2.528542      0.772024
  C      -2.570230     -2.264346     -0.456634
  C      -3.525154     -1.089956     -0.234101
  C      -4.301726     -1.277328      1.068157
  C      -3.340213     -1.411724      2.247346
  C     -10.177244     -6.279436      5.928821
  N      -8.789744     -6.649965      5.662528
  C      -7.822970     -5.633923      6.082835
  C      -7.808314     -4.357622      5.238371
  C      -7.379644     -4.443964      3.751088
  C      -8.498046     -5.106800      2.911539
  C      -8.193967     -5.195291      1.406827
  C      -7.403767     -3.972559      0.908107
  C      -7.739058     -2.765144      1.779644
  C      -7.237256     -2.983433      3.214530
  C      -3.232934     -0.519359      8.544976
  N      -2.784624     -1.473712      7.496335
  C      -2.256396     -2.783915      8.025657
  C      -2.123878     -3.802442      6.889027
  C      -3.104985     -5.023659      6.849113
  C      -2.530055     -6.142625      7.747655
  C      -2.628311     -5.843516      9.248529
  C      -4.073210     -5.508273      9.694120
  C      -5.038035     -5.545808      8.508338
  C      -4.537781     -4.666988      7.362709
  H       1.944514     -1.539725      3.429588
  H       1.974203     -0.655961      1.870762
  H       1.222928     -2.258046      1.964483
  H       0.232792      0.277661      3.087775
  H      -0.131972     -1.646546      4.665431
  H      -1.529682     -0.705234      4.088109
  H      -0.579021     -3.410784      2.966203
  H      -1.846603     -3.147256      4.140531
  H      -1.034336     -3.400833      0.611526
  H      -1.011809     -1.669449      0.905695
  H      -1.919375     -2.070149     -1.323751
  H      -3.168327     -3.152234     -0.715988
  H      -4.209954     -0.992133     -1.090488
  H      -2.949183     -0.149590     -0.176753
  H      -4.983456     -0.429969      1.239680
  H      -4.928976     -2.182404      1.005060
  H      -3.891374     -1.438658      3.193113
  H      -2.696506     -0.516971      2.272038
  H     -10.348926     -5.923684      6.966946
  H     -10.494529     -5.478085      5.245894
  H     -10.828299     -7.144865      5.746298
  H      -8.580572     -7.516303      6.160633
  H      -7.999775     -5.319952      7.137104
  H      -6.825119     -6.096433      6.060295
  H      -7.121920     -3.654162      5.737704
  H      -8.799836     -3.876678      5.276043
  H      -8.781641     -6.079357      3.332941
  H      -9.379310     -4.461861      3.057893
  H      -9.152530     -5.261517      0.868198
  H      -7.650474     -6.122070      1.166502
  H      -7.621635     -3.775314     -0.152093
  H      -6.321468     -4.169145      0.983460
  H      -8.830459     -2.604872      1.769500
  H      -7.290789     -1.845477      1.375473
  H      -6.177533     -2.706844      3.263387
  H      -7.767023     -2.302187      3.897912
  H      -4.065764     -0.976476      9.090357
  H      -3.568222      0.405604      8.063184
  H      -2.404588     -0.310500      9.231379
  H      -2.050245     -1.038217      6.921409
  H      -2.961399     -3.100835      8.802368
  H      -1.297157     -2.562655      8.511495
  H      -2.263273     -3.270281      5.940002
  H      -1.094359     -4.188103      6.863775
  H      -1.475148     -6.322730      7.493955
  H      -3.072227     -7.077763      7.536199
  H      -2.253690     -6.721175      9.794744
  H      -1.938686     -5.025364      9.510481
  H      -4.406915     -6.203083     10.478050
  H      -4.109835     -4.503325     10.148632
  H      -6.037933     -5.205102      8.816245
  H      -5.166809     -6.582509      8.156679
  H      -4.600791     -3.616343      7.686146
  H      -5.225648     -4.745942      6.513237
  N      -4.541064     -2.904996      4.884150
  N      -4.714719     -1.949312      5.534664
  H      -3.591179     -1.663669      6.804730
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943448873008
  N      -3.241785     -3.913325      2.281007
  C      -3.214294     -4.919911      1.214318
  C      -2.857246     -6.267903      1.813856
  N      -3.775483     -6.537110      2.945304
  C      -5.077617     -7.080092      2.480323
  C      -6.146143     -6.635582      3.457003
  N      -6.067300     -5.171487      3.612292
  Mo     -4.207864     -4.530492      3.923860
  N      -3.230086     -5.465172      5.421815
  C      -2.351371     -6.538600      4.935381
  C      -3.146385     -7.403152      3.973070
  H      -1.987805     -7.187100      5.743268
  H      -1.448338     -6.137136      4.434388
  H      -3.949242     -7.902870      4.533017
  H      -2.524331     -8.177651      3.492007
  H      -7.127720     -6.959520      3.094152
  H      -6.000711     -7.151140      4.425258
  H      -5.288855     -6.652089      1.491445
  H      -5.024562     -8.178189      2.382902
  H      -2.469830     -4.689034      0.445089
  H      -4.189708     -4.974336      0.694926
  H      -1.833109     -6.219588      2.211062
  H      -2.907897     -7.087569      1.074792
  C       1.354701     -1.270438      2.501626
  N       0.055499     -0.665551      2.780114
  C      -0.729575     -1.399822      3.769614
  C      -1.348406     -2.706511      3.260447
  C      -2.420533     -2.656822      2.133312
  C      -1.689338     -2.531841      0.775533
  C      -2.577467     -2.268417     -0.447840
  C      -3.525612     -1.089878     -0.219473
  C      -4.297251     -1.275256      1.085994
  C      -3.332562     -1.418213      2.261970
  C     -10.185475     -6.268064      5.921856
  N      -8.798007     -6.641845      5.659875
  C      -7.829721     -5.626822      6.078565
  C      -7.811440     -4.351556      5.232298
  C      -7.378584     -4.440570      3.746162
  C      -8.495737     -5.102872      2.904878
  C      -8.188325     -5.194132      1.401183
  C      -7.394622     -3.973461      0.902908
  C      -7.730971     -2.764499      1.771804
  C      -7.231613     -2.981229      3.207375
  C      -3.245074     -0.527103      8.533460
  N      -2.789916     -1.477079      7.483421
  C      -2.247767     -2.782428      8.010997
  C      -2.121153     -3.807101      6.878795
  C      -3.102631     -5.029056      6.850005
  C      -2.523789     -6.144357      7.749890
  C      -2.615999     -5.842055      9.250779
  C      -4.056734     -5.494002      9.700536
  C      -5.028764     -5.538065      8.520836
  C      -4.532684     -4.667445      7.367513
  H       1.947813     -1.484401      3.416066
  H       1.938773     -0.600718      1.856705
  H       1.223323     -2.218587      1.960011
  H       0.193210      0.292022      3.104168
  H      -0.114927     -1.661717      4.664627
  H      -1.535335     -0.735856      4.120292
  H      -0.556758     -3.407293      2.944054
  H      -1.814616     -3.186640      4.134467
  H      -1.032256     -3.401398      0.611452
  H      -1.014760     -1.670315      0.906916
  H      -1.931991     -2.078489     -1.319921
  H      -3.180905     -3.154723     -0.700548
  H      -4.214230     -0.987690     -1.072328
  H      -2.944608     -0.152512     -0.163770
  H      -4.972234     -0.423293      1.261620
  H      -4.930901     -2.175673      1.023305
  H      -3.881699     -1.450637      3.208539
  H      -2.686477     -0.525242      2.290225
  H     -10.359277     -5.909724      6.958764
  H     -10.499842     -5.467844      5.236261
  H     -10.837430     -7.132939      5.739826
  H      -8.591591     -7.506302      6.162540
  H      -8.005887     -5.310550      7.132270
  H      -6.833192     -6.092368      6.057136
  H      -7.126518     -3.647714      5.732396
  H      -8.802630     -3.869585      5.266371
  H      -8.782294     -6.074186      3.327084
  H      -9.376242     -4.456293      3.048884
  H      -9.145828     -5.260682      0.860722
  H      -7.645020     -6.121795      1.163760
  H      -7.608102     -3.777309     -0.158351
  H      -6.313130     -4.173001      0.982851
  H      -8.822511     -2.604846      1.759952
  H      -7.283120     -1.844880      1.366788
  H      -6.171101     -2.707826      3.257359
  H      -7.759702     -2.296271      3.888442
  H      -4.078181     -0.988163      9.075136
  H      -3.581626      0.398394      8.053653
  H      -2.419198     -0.317434      9.222483
  H      -2.061963     -1.032768      6.908134
  H      -2.941848     -3.101106      8.796795
  H      -1.284768     -2.553173      8.485352
  H      -2.263354     -3.280253      5.927183
  H      -1.091530     -4.192474      6.850265
  H      -1.469433     -6.322572      7.492170
  H      -3.064421     -7.081619      7.544168
  H      -2.247822     -6.722763      9.796562
  H      -1.918176     -5.030384      9.511376
  H      -4.390271     -6.178552     10.493557
  H      -4.084914     -4.484313     10.145226
  H      -6.025694     -5.192610      8.833290
  H      -5.163392     -6.576918      8.177466
  H      -4.592786     -3.614977      7.685757
  H      -5.222814     -4.749129      6.519868
  N      -4.544959     -2.918119      4.890355
  N      -4.718120     -1.964893      5.543436
  H      -3.608349     -1.676229      6.815668
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943002227556
  N      -3.240580     -3.916647      2.286671
  C      -3.210115     -4.921659      1.218205
  C      -2.856423     -6.271025      1.816231
  N      -3.778541     -6.541546      2.944053
  C      -5.079965     -7.082158      2.473672
  C      -6.150589     -6.639439      3.449147
  N      -6.070332     -5.175758      3.608629
  Mo     -4.210664     -4.538095      3.925986
  N      -3.237115     -5.474930      5.425202
  C      -2.359965     -6.549803      4.938603
  C      -3.154029     -7.410699      3.972271
  H      -1.999525     -7.200627      5.746057
  H      -1.454843     -6.149462      4.440471
  H      -3.959378     -7.910138      4.528953
  H      -2.532255     -8.185603      3.491502
  H      -7.131599     -6.961847      3.083459
  H      -6.007673     -7.157734      4.416398
  H      -5.287543     -6.651080      1.485372
  H      -5.027698     -8.180052      2.373234
  H      -2.461873     -4.691003      0.452541
  H      -4.183065     -4.973207      0.693884
  H      -1.833431     -6.224617      2.216634
  H      -2.905679     -7.089112      1.075307
  C       1.347723     -1.252166      2.507597
  N       0.045099     -0.659051      2.795380
  C      -0.730310     -1.407128      3.782341
  C      -1.343602     -2.712899      3.263847
  C      -2.420312     -2.658728      2.141440
  C      -1.693430     -2.528474      0.781871
  C      -2.587056     -2.265300     -0.437341
  C      -3.533102     -1.086214     -0.203596
  C      -4.299990     -1.272836      1.104543
  C      -3.331775     -1.420470      2.277147
  C     -10.194465     -6.260357      5.915933
  N      -8.807096     -6.637013      5.657452
  C      -7.838116     -5.621744      6.073427
  C      -7.817463     -4.349309      5.222999
  C      -7.381198     -4.442780      3.738106
  C      -8.497320     -5.105772      2.896059
  C      -8.186968     -5.201190      1.393265
  C      -7.389628     -3.983336      0.894145
  C      -7.727199     -2.771662      1.758778
  C      -7.231325     -2.984990      3.195964
  C      -3.227408     -0.524870      8.528727
  N      -2.791684     -1.479844      7.474665
  C      -2.236961     -2.781686      7.998254
  C      -2.121420     -3.810220      6.868086
  C      -3.102838     -5.032637      6.851040
  C      -2.519570     -6.143688      7.753171
  C      -2.606653     -5.836126      9.253397
  C      -4.045535     -5.484934      9.707043
  C      -5.022479     -5.533501      8.531512
  C      -4.530041     -4.667177      7.373615
  H       1.947152     -1.465520      3.418037
  H       1.923114     -0.574923      1.862687
  H       1.220973     -2.198837      1.962300
  H       0.176972      0.296817      3.126852
  H      -0.109581     -1.672994      4.671833
  H      -1.538770     -0.751935      4.143192
  H      -0.548807     -3.405469      2.937173
  H      -1.801836     -3.205388      4.134973
  H      -1.033833     -3.395292      0.613826
  H      -1.021382     -1.664893      0.912698
  H      -1.945924     -2.075882     -1.312742
  H      -3.192308     -3.151367     -0.686490
  H      -4.225133     -0.982183     -1.053486
  H      -2.950857     -0.149561     -0.148972
  H      -4.972248     -0.419543      1.284269
  H      -4.935978     -2.171413      1.042016
  H      -3.878188     -1.456395      3.225123
  H      -2.685042     -0.527988      2.306721
  H     -10.369378     -5.897875      6.951234
  H     -10.506812     -5.462332      5.226852
  H     -10.847261     -7.125089      5.736256
  H      -8.602520     -7.499399      6.164469
  H      -8.014840     -5.301530      7.125859
  H      -6.842202     -6.088766      6.054612
  H      -7.133762     -3.644036      5.722309
  H      -8.808532     -3.866808      5.253304
  H      -8.786152     -6.075606      3.320135
  H      -9.377281     -4.457703      3.036847
  H      -9.143526     -5.267284      0.851081
  H      -7.644848     -6.130357      1.159059
  H      -7.598961     -3.789799     -0.168407
  H      -6.308847     -4.184865      0.978697
  H      -8.818698     -2.611795      1.744057
  H      -7.278405     -1.853149      1.352238
  H      -6.170559     -2.712955      3.247755
  H      -7.759809     -2.297189      3.873889
  H      -4.049045     -0.983665      9.089412
  H      -3.574137      0.397924      8.050994
  H      -2.388107     -0.310848      9.199927
  H      -2.076460     -1.036507      6.883075
  H      -2.918423     -3.100564      8.794965
  H      -1.268239     -2.547101      8.458039
  H      -2.271789     -3.286491      5.915991
  H      -1.091917     -4.195251      6.830963
  H      -1.465853     -6.320995      7.492078
  H      -3.059273     -7.082762      7.553483
  H      -2.237751     -6.715564      9.800764
  H      -1.906836     -5.024726      9.509533
  H      -4.376602     -6.165539     10.504501
  H      -4.071020     -4.473223     10.147348
  H      -6.017803     -5.186094      8.847005
  H      -5.159631     -6.573593      8.192743
  H      -4.586556     -3.613918      7.690164
  H      -5.223421     -4.748604      6.527759
  N      -4.549593     -2.928522      4.897541
  N      -4.724644     -1.978374      5.554701
  H      -3.576673     -1.646810      6.779208
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.942707486497
  N      -3.238433     -3.910450      2.277795
  C      -3.196382     -4.917166      1.212619
  C      -2.837392     -6.262729      1.816574
  N      -3.763409     -6.535012      2.941436
  C      -5.058761     -7.084616      2.468102
  C      -6.136106     -6.649171      3.435824
  N      -6.067741     -5.185652      3.594230
  Mo     -4.213148     -4.530591      3.915536
  N      -3.234957     -5.457993      5.418436
  C      -2.351380     -6.531367      4.942040
  C      -3.139306     -7.398278      3.975122
  H      -1.996025     -7.178924      5.754060
  H      -1.443528     -6.131088      4.448480
  H      -3.946169     -7.896981      4.529963
  H      -2.512688     -8.172535      3.499622
  H      -7.111157     -6.977046      3.061556
  H      -5.997955     -7.165633      4.403898
  H      -5.269485     -6.655240      1.479827
  H      -4.996700     -8.181783      2.368506
  H      -2.448233     -4.679474      0.448757
  H      -4.168467     -4.981356      0.689026
  H      -1.816885     -6.209211      2.221800
  H      -2.878633     -7.083481      1.078476
  C       1.375938     -1.308803      2.520912
  N       0.086766     -0.681008      2.796741
  C      -0.721607     -1.406510      3.771368
  C      -1.353837     -2.704168      3.258097
  C      -2.421820     -2.651957      2.130560
  C      -1.700015     -2.522676      0.767710
  C      -2.596826     -2.256949     -0.449488
  C      -3.549444     -1.083484     -0.212396
  C      -4.310040     -1.275156      1.098840
  C      -3.334966     -1.414787      2.265658
  C     -10.178057     -6.281594      5.924694
  N      -8.796076     -6.663422      5.645728
  C      -7.817955     -5.658182      6.065938
  C      -7.800051     -4.378200      5.228447
  C      -7.381073     -4.459825      3.738359
  C      -8.509675     -5.111102      2.902023
  C      -8.218878     -5.191603      1.394072
  C      -7.423376     -3.971934      0.897873
  C      -7.745576     -2.767819      1.779148
  C      -7.235838     -2.997179      3.210116
  C      -3.173443     -0.490964      8.552626
  N      -2.769176     -1.455316      7.495120
  C      -2.250496     -2.773536      8.015824
  C      -2.134323     -3.792622      6.877380
  C      -3.115014     -5.014708      6.846873
  C      -2.538303     -6.124714      7.756019
  C      -2.637884     -5.813834      9.254369
  C      -4.084897     -5.484334      9.696355
  C      -5.046973     -5.532172      8.508745
  C      -4.547462     -4.656186      7.360709
  H       1.954615     -1.551669      3.437262
  H       1.981030     -0.640369      1.894536
  H       1.230983     -2.244202      1.961112
  H       0.240651      0.269572      3.133706
  H      -0.122949     -1.679204      4.674260
  H      -1.520157     -0.728378      4.111762
  H      -0.570248     -3.416967      2.949427
  H      -1.831779     -3.166856      4.132805
  H      -1.043607     -3.391941      0.595995
  H      -1.024726     -1.661737      0.898283
  H      -1.958279     -2.062037     -1.325566
  H      -3.198288     -3.144448     -0.700642
  H      -4.244850     -0.983455     -1.059911
  H      -2.973174     -0.143060     -0.159417
  H      -4.988707     -0.427827      1.282302
  H      -4.938925     -2.178827      1.039938
  H      -3.874944     -1.443000      3.218111
  H      -2.690435     -0.520779      2.285292
  H     -10.338632     -5.930933      6.966311
  H     -10.492200     -5.472496      5.249487
  H     -10.838980     -7.139250      5.741095
  H      -8.590777     -7.534779      6.136449
  H      -7.985519     -5.348704      7.123132
  H      -6.823533     -6.127312      6.033772
  H      -7.105226     -3.682056      5.727874
  H      -8.788177     -3.891122      5.274760
  H      -8.796153     -6.084627      3.319393
  H      -9.385967     -4.461808      3.058703
  H      -9.182546     -5.244750      0.863137
  H      -7.685924     -6.121114      1.141605
  H      -7.646688     -3.767205     -0.159809
  H      -6.342290     -4.175927      0.965228
  H      -8.836039     -2.601362      1.776984
  H      -7.294545     -1.848437      1.377995
  H      -6.174712     -2.725247      3.255044
  H      -7.759420     -2.318896      3.901083
  H      -4.000506     -0.931752      9.119588
  H      -3.503770      0.438764      8.076463
  H      -2.324718     -0.295611      9.218171
  H      -2.039571     -1.034222      6.901209
  H      -2.948574     -3.084867      8.801199
  H      -1.283484     -2.561478      8.490560
  H      -2.281070     -3.260238      5.929380
  H      -1.106158     -4.181225      6.843749
  H      -1.483406     -6.306490      7.503814
  H      -3.080082     -7.061752      7.552492
  H      -2.258557     -6.684922      9.807780
  H      -1.953252     -4.989467      9.509536
  H      -4.416050     -6.177427     10.482834
  H      -4.128027     -4.477289     10.145418
  H      -6.049093     -5.194306      8.812766
  H      -5.169987     -6.570895      8.161289
  H      -4.608501     -3.605055      7.683100
  H      -5.237373     -4.736078      6.512431
  N      -4.554131     -2.921748      4.885955
  N      -4.737259     -1.971212      5.542953
  H      -3.574839     -1.673873      6.769509
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.941500357899
  N      -3.239018     -3.904459      2.286302
  C      -3.198702     -4.911451      1.221601
  C      -2.838273     -6.256323      1.825973
  N      -3.763358     -6.527972      2.951572
  C      -5.058823     -7.077251      2.478750
  C      -6.135845     -6.640403      3.446004
  N      -6.067120     -5.177106      3.602697
  Mo     -4.213122     -4.521096      3.925457
  N      -3.234025     -5.454336      5.426302
  C      -2.350920     -6.527063      4.948702
  C      -3.139679     -7.392735      3.983059
  H      -1.995995     -7.175470      5.760481
  H      -1.442878     -6.126903      4.455314
  H      -3.946582     -7.890984      4.538123
  H      -2.513880     -8.167004      3.506571
  H      -7.111519     -6.967561      3.071629
  H      -5.998342     -7.156083      4.414623
  H      -5.269664     -6.648671      1.490094
  H      -4.997539     -8.174549      2.380036
  H      -2.452399     -4.673627      0.456060
  H      -4.172050     -4.977026      0.700366
  H      -1.817501     -6.202299      2.230458
  H      -2.880084     -7.077586      1.088464
  C       1.371454     -1.303956      2.509263
  N       0.083904     -0.674177      2.787747
  C      -0.720243     -1.394339      3.770071
  C      -1.353017     -2.694560      3.264794
  C      -2.422965     -2.645814      2.138186
  C      -1.700662     -2.515036      0.775739
  C      -2.596310     -2.248832     -0.442083
  C      -3.551145     -1.077175     -0.204797
  C      -4.312185     -1.271207      1.105756
  C      -3.337510     -1.409767      2.273116
  C     -10.175517     -6.294145      5.916744
  N      -8.790287     -6.667552      5.642553
  C      -7.819334     -5.657016      6.067841
  C      -7.806609     -4.376117      5.231472
  C      -7.382087     -4.454971      3.743004
  C      -8.503261     -5.114148      2.903442
  C      -8.205422     -5.194652      1.396793
  C      -7.416097     -3.970120      0.901940
  C      -7.748684     -2.766983      1.780686
  C      -7.242431     -2.992006      3.213500
  C      -3.174107     -0.492563      8.463595
  N      -2.732890     -1.483361      7.446774
  C      -2.236526     -2.788304      8.014646
  C      -2.110902     -3.822605      6.894742
  C      -3.112036     -5.025073      6.857305
  C      -2.553192     -6.150677      7.758286
  C      -2.647603     -5.849116      9.258855
  C      -4.089025     -5.499349      9.703071
  C      -5.051370     -5.526509      8.515171
  C      -4.540075     -4.650604      7.372091
  H       1.954605     -1.541646      3.424156
  H       1.973648     -0.639475      1.875955
  H       1.223269     -2.242604      1.955820
  H       0.239581      0.278571      3.117707
  H      -0.117914     -1.662478      4.672118
  H      -1.517962     -0.714521      4.109560
  H      -0.569615     -3.407741      2.956705
  H      -1.830389     -3.155302      4.141635
  H      -1.043440     -3.383488      0.603689
  H      -1.026073     -1.653593      0.907697
  H      -1.956790     -2.051560     -1.316888
  H      -3.195858     -3.137102     -0.695484
  H      -4.246065     -0.977641     -1.052742
  H      -2.976569     -0.135780     -0.150652
  H      -4.992865     -0.425574      1.289478
  H      -4.939140     -2.176431      1.045912
  H      -3.878144     -1.439274      3.225188
  H      -2.694175     -0.514904      2.293863
  H     -10.342180     -5.946147      6.958286
  H     -10.491751     -5.485838      5.241605
  H     -10.830729     -7.155323      5.729185
  H      -8.582357     -7.538900      6.132103
  H      -7.992318     -5.349990      7.124862
  H      -6.821724     -6.119785      6.038253
  H      -7.117673     -3.676359      5.733100
  H      -8.797812     -3.895088      5.274682
  H      -8.784853     -6.089139      3.320848
  H      -9.384289     -4.470349      3.055781
  H      -9.166320     -5.255224      0.861628
  H      -7.664954     -6.120962      1.148234
  H      -7.637176     -3.767925     -0.156699
  H      -6.333756     -4.166891      0.973001
  H      -8.840061     -2.606758      1.774617
  H      -7.301473     -1.845498      1.380077
  H      -6.182905     -2.714382      3.261223
  H      -7.771667     -2.315727      3.902088
  H      -4.020183     -0.918607      9.013553
  H      -3.487672      0.424132      7.952129
  H      -2.348687     -0.279320      9.152485
  H      -1.982811     -1.078722      6.867527
  H      -2.957224     -3.076910      8.788143
  H      -1.278353     -2.575403      8.506817
  H      -2.232407     -3.297845      5.939136
  H      -1.088432     -4.227238      6.884289
  H      -1.501436     -6.348018      7.504582
  H      -3.110231     -7.077095      7.547442
  H      -2.282632     -6.730317      9.805868
  H      -1.949678     -5.037822      9.519703
  H      -4.430572     -6.191194     10.486189
  H      -4.116747     -4.493974     10.157051
  H      -6.049039     -5.177089      8.820716
  H      -5.187478     -6.561407      8.161667
  H      -4.587637     -3.600504      7.699658
  H      -5.230612     -4.717790      6.524436
  N      -4.559022     -2.906632      4.886282
  N      -4.755020     -1.953236      5.536616
  H      -3.625625     -1.608361      6.791981
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.941997767065
  N      -3.238497     -3.913314      2.283974
  C      -3.216157     -4.919677      1.216537
  C      -2.865503     -6.268935      1.816534
  N      -3.786742     -6.533044      2.946109
  C      -5.091463     -7.068423      2.478018
  C      -6.160332     -6.616614      3.452439
  N      -6.071867     -5.153638      3.609450
  Mo     -4.209309     -4.524833      3.926158
  N      -3.239569     -5.466057      5.425659
  C      -2.365583     -6.543376      4.939854
  C      -3.163828     -7.402460      3.974877
  H      -2.008840     -7.195185      5.748660
  H      -1.458504     -6.146727      4.442254
  H      -3.970386     -7.897842      4.533255
  H      -2.545538     -8.180502      3.494803
  H      -7.144570     -6.932148      3.085653
  H      -6.022555     -7.134334      4.421140
  H      -5.297201     -6.639436      1.488228
  H      -5.046106     -8.167057      2.380477
  H      -2.470972     -4.693205      0.447312
  H      -4.192033     -4.969392      0.696703
  H      -1.841722     -6.225736      2.215501
  H      -2.919607     -7.088664      1.077640
  C       1.355581     -1.281359      2.488248
  N       0.061306     -0.671340      2.776989
  C      -0.718958     -1.404239      3.771699
  C      -1.339266     -2.710898      3.265292
  C      -2.413675     -2.657804      2.139133
  C      -1.677470     -2.525321      0.785018
  C      -2.561452     -2.258936     -0.440094
  C      -3.512364     -1.082683     -0.210855
  C      -4.286748     -1.272625      1.092165
  C      -3.324377     -1.418810      2.270142
  C     -10.169121     -6.274212      5.932033
  N      -8.777573     -6.633088      5.670880
  C      -7.820297     -5.604403      6.082727
  C      -7.817370     -4.333460      5.228629
  C      -7.382791     -4.425419      3.743030
  C      -8.489116     -5.107227      2.905279
  C      -8.174636     -5.205972      1.403433
  C      -7.392949     -3.979674      0.898084
  C      -7.745882     -2.767391      1.755539
  C      -7.248487     -2.968010      3.193631
  C      -3.250557     -0.496837      8.508104
  N      -2.817991     -1.466222      7.465133
  C      -2.276941     -2.767274      8.005111
  C      -2.143286     -3.799510      6.879921
  C      -3.110489     -5.033740      6.854737
  C      -2.511836     -6.146752      7.744081
  C      -2.598529     -5.852083      9.246823
  C      -4.041889     -5.529189      9.707656
  C      -5.019541     -5.581345      8.532961
  C      -4.542533     -4.695823      7.382765
  H       1.953569     -1.500862      3.398323
  H       1.938593     -0.612567      1.841366
  H       1.215666     -2.227291      1.944826
  H       0.205092      0.284935      3.102191
  H      -0.100258     -1.665719      4.664649
  H      -1.523942     -0.740063      4.124525
  H      -0.549132     -3.412931      2.947717
  H      -1.807647     -3.191424      4.139166
  H      -1.017540     -3.391734      0.619414
  H      -1.005045     -1.662683      0.922536
  H      -1.912750     -2.064302     -1.308652
  H      -3.161857     -3.146197     -0.698583
  H      -4.199127     -0.979739     -1.065109
  H      -2.933163     -0.144418     -0.151695
  H      -4.963382     -0.422162      1.268677
  H      -4.919133     -2.174097      1.024873
  H      -3.875138     -1.454072      3.215468
  H      -2.677092     -0.526459      2.302630
  H     -10.346222     -5.912078      6.967087
  H     -10.493952     -5.481933      5.242144
  H     -10.810764     -7.147964      5.755809
  H      -8.561816     -7.492941      6.177566
  H      -7.999126     -5.284200      7.134709
  H      -6.818067     -6.058437      6.063203
  H      -7.141101     -3.619737      5.723497
  H      -8.813794     -3.862232      5.260156
  H      -8.763503     -6.079278      3.334058
  H      -9.378045     -4.470939      3.042403
  H      -9.129093     -5.288597      0.859760
  H      -7.619016     -6.129070      1.175805
  H      -7.604404     -3.794425     -0.165510
  H      -6.308968     -4.166169      0.983761
  H      -8.839058     -2.619419      1.739074
  H      -7.306518     -1.846243      1.344322
  H      -6.190932     -2.683525      3.243740
  H      -7.784591     -2.282667      3.868033
  H      -4.074494     -0.944520      9.074370
  H      -3.592883      0.421961      8.019667
  H      -2.410724     -0.278792      9.177069
  H      -2.094894     -1.035483      6.874663
  H      -2.974428     -3.080859      8.789717
  H      -1.316444     -2.532641      8.481803
  H      -2.293261     -3.278264      5.927013
  H      -1.109284     -4.172980      6.850003
  H      -1.456840     -6.310081      7.478848
  H      -3.041509     -7.089893      7.536410
  H      -2.211662     -6.728468      9.786599
  H      -1.912475     -5.029779      9.505601
  H      -4.359998     -6.223952     10.498164
  H      -4.082906     -4.522870     10.159032
  H      -6.020353     -5.253665      8.851939
  H      -5.138449     -6.620237      8.184410
  H      -4.614724     -3.646707      7.708882
  H      -5.235931     -4.779763      6.535834
  N      -4.536381     -2.909907      4.890958
  N      -4.707962     -1.959521      5.546796
  H      -3.629863     -1.712567      6.852551
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943071595982
  N      -3.238540     -3.915605      2.274833
  C      -3.201989     -4.922630      1.209525
  C      -2.840570     -6.267786      1.812970
  N      -3.762470     -6.538475      2.941408
  C      -5.060429     -7.086857      2.472790
  C      -6.134332     -6.648136      3.444505
  N      -6.062799     -5.183830      3.601954
  Mo     -4.206416     -4.533004      3.916997
  N      -3.224656     -5.460520      5.417393
  C      -2.343930     -6.534962      4.936719
  C      -3.135399     -7.401610      3.972888
  H      -1.985666     -7.183010      5.746822
  H      -1.437879     -6.135142      4.439715
  H      -3.940233     -7.900027      4.531009
  H      -2.510999     -8.176416      3.495318
  H      -7.111224     -6.975199      3.074515
  H      -5.993381     -7.164374      4.412608
  H      -5.272679     -6.659053      1.484075
  H      -5.001173     -8.184435      2.374662
  H      -2.457202     -4.686437      0.441960
  H      -4.176470     -4.985469      0.689748
  H      -1.818452     -6.214276      2.214382
  H      -2.884991     -7.089225      1.075641
  C       1.365603     -1.291596      2.509350
  N       0.072346     -0.674134      2.788681
  C      -0.726240     -1.406174      3.767361
  C      -1.351757     -2.707815      3.254966
  C      -2.421418     -2.657378      2.126879
  C      -1.695887     -2.529726      0.766232
  C      -2.589501     -2.267537     -0.453641
  C      -3.543153     -1.093888     -0.221504
  C      -4.307157     -1.282561      1.088040
  C      -3.335162     -1.420141      2.258170
  C     -10.182718     -6.272615      5.930975
  N      -8.801055     -6.657744      5.655081
  C      -7.820789     -5.655270      6.075644
  C      -7.795415     -4.374061      5.239015
  C      -7.373614     -4.453416      3.748951
  C      -8.503684     -5.095168      2.907382
  C      -8.208937     -5.171667      1.399985
  C      -7.403759     -3.955428      0.910528
  C      -7.720924     -2.752079      1.794574
  C      -7.218230     -2.989654      3.226260
  C      -3.228674     -0.509794      8.543101
  N      -2.808467     -1.474613      7.492161
  C      -2.258326     -2.777484      8.018175
  C      -2.127038     -3.797725      6.882016
  C      -3.104636     -5.021353      6.846745
  C      -2.531245     -6.132861      7.755743
  C      -2.634821     -5.821598      9.253723
  C      -4.082436     -5.487575      9.692031
  C      -5.042766     -5.533468      8.502703
  C      -4.537548     -4.660036      7.355566
  H       1.949066     -1.528722      3.424229
  H       1.963200     -0.618874      1.880269
  H       1.226204     -2.228718      1.950928
  H       0.219482      0.277917      3.124541
  H      -0.121943     -1.674485      4.667760
  H      -1.529069     -0.735021      4.111317
  H      -0.565348     -3.417029      2.945016
  H      -1.826992     -3.175030      4.129934
  H      -1.038141     -3.398353      0.597993
  H      -1.021948     -1.667720      0.896678
  H      -1.948134     -2.073589     -1.327859
  H      -3.189309     -3.156498     -0.705211
  H      -4.236401     -0.996103     -1.071071
  H      -2.967235     -0.153196     -0.169301
  H      -4.986502     -0.434934      1.267559
  H      -4.935632     -2.186539      1.029015
  H      -3.877819     -1.448057      3.208658
  H      -2.690501     -0.526011      2.278775
  H     -10.344547     -5.920065      6.971770
  H     -10.494371     -5.464157      5.253838
  H     -10.844801     -7.129475      5.747738
  H      -8.598649     -7.528712      6.148004
  H      -7.988528     -5.345501      7.132615
  H      -6.828649     -6.128998      6.045470
  H      -7.098662     -3.682270      5.740856
  H      -8.781198     -3.882134      5.284528
  H      -8.797581     -6.068028      3.320545
  H      -9.376458     -4.441143      3.064293
  H      -9.171241     -5.217633      0.865942
  H      -7.680485     -6.103346      1.146062
  H      -7.622054     -3.745422     -0.147127
  H      -6.324232     -4.167658      0.980826
  H      -8.810260     -2.578215      1.789097
  H      -7.262461     -1.834201      1.397802
  H      -6.155306     -2.724625      3.275878
  H      -7.739540     -2.309952      3.917626
  H      -4.042086     -0.963393      9.119421
  H      -3.583113      0.407768      8.060804
  H      -2.380368     -0.288780      9.200955
  H      -2.095578     -1.042103      6.887890
  H      -2.951029     -3.099128      8.804139
  H      -1.295524     -2.545831      8.492234
  H      -2.271539     -3.267679      5.932335
  H      -1.096404     -4.180158      6.853822
  H      -1.475643     -6.314850      7.506384
  H      -3.072802     -7.069701      7.550978
  H      -2.258959     -6.693506      9.808251
  H      -1.948828     -4.998897      9.510965
  H      -4.417595     -6.178552     10.478706
  H      -4.122938     -4.479957     10.140093
  H      -6.044123     -5.191606      8.804623
  H      -5.169706     -6.572186      8.155851
  H      -4.597465     -3.608170      7.676364
  H      -5.223097     -4.738895      6.505337
  N      -4.546069     -2.919552      4.879704
  N      -4.728778     -1.967244      5.533094
  H      -3.595861     -1.676917      6.777525
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943354096472
  N      -3.237336     -3.911676      2.275955
  C      -3.209085     -4.919814      1.211537
  C      -2.852782     -6.266233      1.814893
  N      -3.771687     -6.532198      2.946969
  C      -5.073239     -7.077043      2.484264
  C      -6.141876     -6.629941      3.458169
  N      -6.063212     -5.165700      3.608094
  Mo     -4.203785     -4.522945      3.920544
  N      -3.224028     -5.455158      5.420046
  C      -2.346680     -6.530830      4.936520
  C      -3.143285     -7.396159      3.976510
  H      -1.986543     -7.179269      5.745925
  H      -1.441674     -6.132588      4.436380
  H      -3.947247     -7.892571      4.537671
  H      -2.522320     -8.172855      3.497561
  H      -7.122454     -6.954139      3.093727
  H      -5.998950     -7.142494      4.427944
  H      -5.286068     -6.652364      1.494336
  H      -5.019217     -8.175231      2.390428
  H      -2.464610     -4.688884      0.441913
  H      -4.184851     -4.977240      0.693541
  H      -1.829061     -6.217100      2.212718
  H      -2.903322     -7.087934      1.078236
  C       1.358021     -1.262291      2.488634
  N       0.059040     -0.661978      2.778563
  C      -0.720822     -1.405781      3.764254
  C      -1.338765     -2.709946      3.249233
  C      -2.414746     -2.657765      2.125645
  C      -1.691379     -2.534876      0.763294
  C      -2.586458     -2.272830     -0.455406
  C      -3.533389     -1.093896     -0.223764
  C      -4.295928     -1.276442      1.087494
  C      -3.323461     -1.417121      2.257068
  C     -10.178530     -6.232086      5.932908
  N      -8.792176     -6.611852      5.673541
  C      -7.821623     -5.594996      6.082992
  C      -7.802915     -4.328563      5.224379
  C      -7.374718     -4.433532      3.738114
  C      -8.495737     -5.103966      2.907959
  C      -8.193542     -5.212105      1.404103
  C      -7.402093     -3.996806      0.889640
  C      -7.736146     -2.779024      1.746950
  C      -7.230789     -2.980178      3.182987
  C      -3.270652     -0.545898      8.573943
  N      -2.821067     -1.490799      7.517652
  C      -2.258010     -2.790257      8.035036
  C      -2.124463     -3.801016      6.892031
  C      -3.099884     -5.025935      6.851295
  C      -2.516577     -6.144373      7.744804
  C      -2.609918     -5.851324      9.247363
  C      -4.053023     -5.516907      9.699017
  C      -5.023320     -5.559456      8.517932
  C      -4.532152     -4.676653      7.371643
  H       1.955523     -1.484125      3.398222
  H       1.938279     -0.585684      1.847579
  H       1.225507     -2.205415      1.938750
  H       0.196468      0.292459      3.111890
  H      -0.103363     -1.672865      4.655776
  H      -1.526724     -0.745033      4.121392
  H      -0.547685     -3.408525      2.927195
  H      -1.802362     -3.192343      4.123226
  H      -1.035594     -3.405150      0.596005
  H      -1.015787     -1.673569      0.890631
  H      -1.946426     -2.084826     -1.331905
  H      -3.191338     -3.159505     -0.702385
  H      -4.227865     -0.993954     -1.072083
  H      -2.952300     -0.156236     -0.174412
  H      -4.969880     -0.424399      1.266456
  H      -4.930055     -2.177213      1.031109
  H      -3.866470     -1.444331      3.207347
  H      -2.675403     -0.525606      2.278173
  H     -10.350754     -5.863795      6.966574
  H     -10.490964     -5.437211      5.240258
  H     -10.833023     -7.096687      5.758977
  H      -8.587575     -7.472663      6.182977
  H      -7.996725     -5.268659      7.133812
  H      -6.825546     -6.061412      6.065012
  H      -7.114847     -3.621225      5.716176
  H      -8.793276     -3.844853      5.256069
  H      -8.781774     -6.070351      3.341909
  H      -9.375258     -4.455008      3.047211
  H      -9.152879     -5.283680      0.867536
  H      -7.651541     -6.142549      1.174827
  H      -7.620050     -3.812427     -0.172851
  H      -6.320008     -4.193874      0.967408
  H      -8.827754     -2.619912      1.737512
  H      -7.289945     -1.863830      1.330755
  H      -6.170655     -2.705373      3.225265
  H      -7.756906     -2.289021      3.859205
  H      -4.089239     -1.016589      9.129067
  H      -3.626524      0.374620      8.098356
  H      -2.436666     -0.325101      9.249918
  H      -2.106502     -1.039621      6.929546
  H      -2.945352     -3.123527      8.820853
  H      -1.295559     -2.553209      8.507107
  H      -2.270276     -3.264269      5.946174
  H      -1.092841     -4.180676      6.860436
  H      -1.461984     -6.318880      7.485749
  H      -3.055239     -7.081406      7.533342
  H      -2.235209     -6.732402      9.788034
  H      -1.918291     -5.035672      9.511675
  H      -4.381754     -6.209214     10.487234
  H      -4.089075     -4.510285     10.149839
  H      -6.023410     -5.223877      8.830990
  H      -5.148658     -6.596589      8.166390
  H      -4.597590     -3.627118      7.698438
  H      -5.222729     -4.755992      6.524910
  N      -4.543043     -2.907282      4.879886
  N      -4.725055     -1.953397      5.531300
  H      -3.654357     -1.694518      6.837774
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943499880115
  N      -3.244981     -3.906883      2.286294
  C      -3.212715     -4.910791      1.217710
  C      -2.853661     -6.258445      1.816093
  N      -3.775180     -6.530187      2.943845
  C      -5.074680     -7.074373      2.474154
  C      -6.147396     -6.635324      3.447550
  N      -6.072027     -5.172352      3.607652
  Mo     -4.214581     -4.526353      3.926968
  N      -3.234576     -5.462304      5.423304
  C      -2.356548     -6.537019      4.938938
  C      -3.149944     -7.398465      3.972288
  H      -1.998965     -7.188241      5.747299
  H      -1.450035     -6.137185      4.442863
  H      -3.955748     -7.897101      4.528817
  H      -2.527380     -8.173121      3.492124
  H      -7.126617     -6.957975      3.076547
  H      -6.008173     -7.154096      4.414806
  H      -5.285820     -6.643736      1.486378
  H      -5.018639     -8.171954      2.373311
  H      -2.468374     -4.674865      0.450235
  H      -4.187872     -4.969227      0.698389
  H      -1.831094     -6.208668      2.216956
  H      -2.900786     -7.077441      1.076179
  C       1.362083     -1.303220      2.508526
  N       0.072367     -0.679126      2.789024
  C      -0.724257     -1.402649      3.776625
  C      -1.352322     -2.705180      3.270269
  C      -2.421871     -2.651460      2.142016
  C      -1.690196     -2.521533      0.784631
  C      -2.577208     -2.252167     -0.438442
  C      -3.527745     -1.076110     -0.206573
  C      -4.297497     -1.266290      1.099311
  C      -3.330717     -1.410860      2.273074
  C     -10.175574     -6.302481      5.918256
  N      -8.786288     -6.665428      5.650647
  C      -7.824542     -5.645275      6.072653
  C      -7.817395     -4.367132      5.230963
  C      -7.386381     -4.448559      3.744386
  C      -8.499518     -5.117557      2.903208
  C      -8.194068     -5.201782      1.398359
  C      -7.410545     -3.973837      0.901821
  C      -7.754411     -2.769653      1.774307
  C      -7.251542     -2.986538      3.208964
  C      -3.192546     -0.497705      8.500414
  N      -2.760633     -1.469723      7.461248
  C      -2.242113     -2.777802      8.004629
  C      -2.115845     -3.810651      6.879814
  C      -3.106413     -5.024869      6.851278
  C      -2.537955     -6.142405      7.755763
  C      -2.632186     -5.834007      9.255071
  C      -4.074439     -5.486625      9.700496
  C      -5.040961     -5.523608      8.515923
  C      -4.535207     -4.653496      7.366186
  H       1.949629     -1.533936      3.422483
  H       1.958518     -0.638278      1.870111
  H       1.216431     -2.244957      1.959490
  H       0.224625      0.275280      3.115909
  H      -0.116907     -1.667978      4.675869
  H      -1.525036     -0.728567      4.119990
  H      -0.566237     -3.414015      2.958558
  H      -1.826944     -3.175281      4.144821
  H      -1.033849     -3.390943      0.616401
  H      -1.014436     -1.661568      0.920794
  H      -1.931029     -2.057358     -1.308897
  H      -3.178830     -3.138153     -0.695977
  H      -4.217295     -0.973556     -1.058591
  H      -2.948888     -0.137519     -0.149399
  H      -4.974450     -0.416705      1.278619
  H      -4.929168     -2.168105      1.035026
  H      -3.877437     -1.439622      3.221246
  H      -2.682151     -0.519602      2.299169
  H     -10.348751     -5.949999      6.957270
  H     -10.497192     -5.501192      5.237294
  H     -10.822309     -7.170769      5.733994
  H      -8.572682     -7.531742      6.146914
  H      -8.002129     -5.334549      7.127788
  H      -6.824045     -6.102303      6.048076
  H      -7.135991     -3.660522      5.731858
  H      -8.811883     -3.892417      5.268410
  H      -8.776432     -6.092865      3.323006
  H      -9.385151     -4.478836      3.050152
  H      -9.152068     -5.272411      0.859271
  H      -7.645259     -6.125062      1.156541
  H      -7.628070     -3.776916     -0.158502
  H      -6.327101     -4.163860      0.978651
  H      -8.846887     -2.616763      1.763941
  H      -7.312288     -1.846479      1.371452
  H      -6.193625     -2.703849      3.258366
  H      -7.785263     -2.308751      3.892699
  H      -4.024897     -0.939637      9.058838
  H      -3.523170      0.423852      8.008933
  H      -2.356961     -0.287224      9.177457
  H      -2.023351     -1.048517      6.879295
  H      -2.949080     -3.081203      8.784969
  H      -1.281331     -2.557805      8.487973
  H      -2.247984     -3.287515      5.924545
  H      -1.089499     -4.205039      6.861352
  H      -1.484867     -6.331851      7.501165
  H      -3.087340     -7.074833      7.551218
  H      -2.262883     -6.711150      9.805699
  H      -1.936687     -5.019238      9.511776
  H      -4.411884     -6.174870     10.488581
  H      -4.103669     -4.478927     10.149499
  H      -6.038216     -5.174544      8.823093
  H      -5.177026     -6.561033      8.169370
  H      -4.587409     -3.601492      7.687298
  H      -5.225196     -4.727845      6.517680
  N      -4.550277     -2.916102      4.896261
  N      -4.732147     -1.967233      5.554927
  H      -3.576673     -1.656683      6.787523
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943448079460
  N      -3.236292     -3.916134      2.272205
  C      -3.206475     -4.926906      1.209951
  C      -2.845854     -6.271016      1.816194
  N      -3.764078     -6.536289      2.948699
  C      -5.064701     -7.084564      2.486480
  C      -6.135060     -6.637531      3.459118
  N      -6.059406     -5.172655      3.607873
  Mo     -4.201454     -4.525811      3.918355
  N      -3.221293     -5.452823      5.419882
  C      -2.340361     -6.527239      4.940689
  C      -3.133743     -7.396373      3.980836
  H      -1.980618     -7.173161      5.752366
  H      -1.435268     -6.127918      4.441525
  H      -3.936842     -7.893766      4.542351
  H      -2.510315     -8.172352      3.503976
  H      -7.114666     -6.964446      3.094934
  H      -5.991574     -7.148329      4.429912
  H      -5.278148     -6.662167      1.495673
  H      -5.008418     -8.182916      2.394605
  H      -2.464160     -4.695792      0.438819
  H      -4.183015     -4.988514      0.693764
  H      -1.822139     -6.218312      2.213783
  H      -2.894513     -7.094716      1.081590
  C       1.370386     -1.295537      2.476374
  N       0.077073     -0.678733      2.756677
  C      -0.713720     -1.404747      3.747167
  C      -1.340022     -2.709623      3.243545
  C      -2.415670     -2.660425      2.120053
  C      -1.692439     -2.534168      0.757867
  C      -2.587231     -2.269535     -0.460593
  C      -3.537206     -1.093424     -0.226327
  C      -4.299956     -1.280947      1.084059
  C      -3.326903     -1.421593      2.253163
  C     -10.164127     -6.278131      5.938653
  N      -8.780342     -6.654018      5.660700
  C      -7.805451     -5.645369      6.080109
  C      -7.790265     -4.363436      5.244114
  C      -7.368816     -4.441433      3.754210
  C      -8.496165     -5.086817      2.912381
  C      -8.200464     -5.161836      1.405116
  C      -7.399701     -3.942276      0.915624
  C      -7.719620     -2.740250      1.800374
  C      -7.214887     -2.977417      3.231148
  C      -3.285130     -0.518086      8.535229
  N      -2.813540     -1.467777      7.492693
  C      -2.283873     -2.774163      8.029219
  C      -2.135371     -3.795517      6.897186
  C      -3.109999     -5.022055      6.851265
  C      -2.532950     -6.138427      7.751413
  C      -2.639253     -5.842058      9.252377
  C      -4.087414     -5.512347      9.691458
  C      -5.047131     -5.556967      8.501763
  C      -4.547603     -4.674772      7.358622
  H       1.961481     -1.517808      3.390080
  H       1.960885     -0.629683      1.833397
  H       1.229880     -2.240847      1.932203
  H       0.224049      0.277485      3.080665
  H      -0.102047     -1.667429      4.644149
  H      -1.515355     -0.733342      4.093583
  H      -0.552862     -3.415722      2.928190
  H      -1.808003     -3.181667      4.120773
  H      -1.036095     -3.403450      0.588634
  H      -1.017234     -1.672849      0.887134
  H      -1.946550     -2.076965     -1.335605
  H      -3.189916     -3.156698     -0.711714
  H      -4.231347     -0.993046     -1.074860
  H      -2.958534     -0.154419     -0.174188
  H      -4.976544     -0.431356      1.264773
  H      -4.931213     -2.183269      1.025450
  H      -3.869193     -1.450275      3.204098
  H      -2.680274     -0.528908      2.274500
  H     -10.327098     -5.927944      6.980061
  H     -10.481922     -5.471014      5.262811
  H     -10.820755     -7.139156      5.755219
  H      -8.572075     -7.524046      6.152788
  H      -7.972500     -5.337477      7.137778
  H      -6.810098     -6.112769      6.046848
  H      -7.098170     -3.666389      5.744538
  H      -8.779377     -3.878273      5.290194
  H      -8.786698     -6.060911      3.325105
  H      -9.371145     -4.435876      3.069459
  H      -9.162390     -5.212201      0.870783
  H      -7.667899     -6.091365      1.151630
  H      -7.619240     -3.732346     -0.141776
  H      -6.319370     -4.151178      0.985082
  H      -8.809476     -2.569599      1.796132
  H      -7.264403     -1.820676      1.403579
  H      -6.151958     -2.711396      3.279507
  H      -7.735716     -2.297829      3.923001
  H      -4.124703     -0.980629      9.065634
  H      -3.617100      0.406095      8.049635
  H      -2.469787     -0.306047      9.236087
  H      -2.072390     -1.025916      6.931539
  H      -2.993430     -3.093612      8.800742
  H      -1.330074     -2.546444      8.522754
  H      -2.266185     -3.266300      5.945230
  H      -1.103969     -4.176797      6.884326
  H      -1.476093     -6.312571      7.501532
  H      -3.069122     -7.076332      7.537150
  H      -2.264941     -6.719914      9.798518
  H      -1.953289     -5.022575      9.519733
  H      -4.421122     -6.206621     10.475855
  H      -4.130533     -4.506351     10.143113
  H      -6.050480     -5.222660      8.805615
  H      -5.167970     -6.594626      8.149989
  H      -4.618429     -3.625002      7.682835
  H      -5.231023     -4.757589      6.507669
  N      -4.541801     -2.909738      4.876044
  N      -4.724571     -1.955988      5.526798
  H      -3.600489     -1.660941      6.787783
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943371866077
  N      -3.243207     -3.907832      2.283686
  C      -3.208416     -4.911992      1.215830
  C      -2.845950     -6.258380      1.815571
  N      -3.765983     -6.531369      2.944791
  C      -5.064386     -7.079447      2.476926
  C      -6.139651     -6.640157      3.447253
  N      -6.066480     -5.176341      3.605105
  Mo     -4.210536     -4.527352      3.925167
  N      -3.228595     -5.461609      5.422125
  C      -2.344960     -6.530836      4.937183
  C      -3.136500     -7.396463      3.972888
  H      -1.983838     -7.180128      5.745465
  H      -1.440848     -6.126664      4.440101
  H      -3.939846     -7.897236      4.531043
  H      -2.511769     -8.169246      3.492539
  H      -7.116376     -6.964987      3.073699
  H      -6.002556     -7.157352      4.415307
  H      -5.276190     -6.651475      1.488182
  H      -5.005849     -8.177045      2.378361
  H      -2.465173     -4.673737      0.447570
  H      -4.183835     -4.974024      0.697589
  H      -1.823225     -6.205735      2.215578
  H      -2.891568     -7.078281      1.076591
  C       1.362912     -1.289192      2.507696
  N       0.072111     -0.668475      2.791415
  C      -0.725407     -1.399311      3.772040
  C      -1.352819     -2.700304      3.260313
  C      -2.428427     -2.648689      2.136992
  C      -1.709764     -2.514683      0.773119
  C      -2.610413     -2.253204     -0.441791
  C      -3.568617     -1.084693     -0.202193
  C      -4.324563     -1.279399      1.111228
  C      -3.345356     -1.414689      2.275689
  C     -10.197503     -6.207995      5.932807
  N      -8.811042     -6.594952      5.685076
  C      -7.840354     -5.575010      6.085735
  C      -7.812507     -4.320537      5.209731
  C      -7.377567     -4.442619      3.726313
  C      -8.498064     -5.110825      2.893501
  C      -8.185116     -5.232765      1.392923
  C      -7.378099     -4.028788      0.876081
  C      -7.709526     -2.800679      1.719933
  C      -7.220412     -2.994330      3.162754
  C      -3.222628     -0.520853      8.559100
  N      -2.798671     -1.477934      7.502651
  C      -2.253947     -2.785040      8.023203
  C      -2.132534     -3.801276      6.883580
  C      -3.103414     -5.031109      6.852952
  C      -2.508781     -6.144318      7.745870
  C      -2.599072     -5.847158      9.247554
  C      -4.045481     -5.534533      9.704661
  C      -5.017738     -5.581596      8.525264
  C      -4.535861     -4.691825      7.380180
  H       1.948759     -1.528119      3.420580
  H       1.960196     -0.617790      1.876937
  H       1.219355     -2.225765      1.949456
  H       0.223321      0.282973      3.127235
  H      -0.118602     -1.668874      4.670546
  H      -1.526330     -0.727263      4.118430
  H      -0.566845     -3.407548      2.944785
  H      -1.824342     -3.171296      4.135555
  H      -1.049092     -3.379928      0.599267
  H      -1.039016     -1.650055      0.902760
  H      -1.974097     -2.053964     -1.318501
  H      -3.207190     -3.144338     -0.692931
  H      -4.267052     -0.988980     -1.047742
  H      -2.997110     -0.141228     -0.151779
  H      -5.006831     -0.435268      1.296159
  H      -4.949577     -2.186504      1.054103
  H      -3.882910     -1.446352      3.229315
  H      -2.703896     -0.518297      2.294425
  H     -10.372994     -5.823968      6.960166
  H     -10.504764     -5.422515      5.227220
  H     -10.853653     -7.073269      5.768779
  H      -8.610933     -7.449527      6.206722
  H      -8.022013     -5.233465      7.130476
  H      -6.845401     -6.043752      6.081762
  H      -7.124263     -3.609317      5.695799
  H      -8.801040     -3.832431      5.230912
  H      -8.794578     -6.071491      3.332713
  H      -9.373553     -4.453999      3.020777
  H      -9.140739     -5.298482      0.849032
  H      -7.650631     -6.170177      1.174507
  H      -7.584797     -3.851597     -0.189879
  H      -6.298313     -4.233991      0.965317
  H      -8.799360     -2.631216      1.698016
  H      -7.249954     -1.893339      1.300790
  H      -6.158688     -2.725564      3.213629
  H      -7.749272     -2.295803      3.829161
  H      -4.035871     -0.980696      9.131170
  H      -3.578356      0.399061      8.082331
  H      -2.375984     -0.302617      9.219846
  H      -2.081725     -1.042915      6.905171
  H      -2.943614     -3.106668      8.811604
  H      -1.287945     -2.557745      8.492675
  H      -2.289695     -3.268241      5.937729
  H      -1.100454     -4.178697      6.843104
  H      -1.454052     -6.312702      7.483541
  H      -3.042375     -7.085137      7.537979
  H      -2.206512     -6.719034      9.790410
  H      -1.920117     -5.018304      9.504023
  H      -4.363488     -6.236729     10.488529
  H      -4.093280     -4.531633     10.162541
  H      -6.020046     -5.255095      8.840450
  H      -5.134914     -6.618711      8.170507
  H      -4.606363     -3.643965      7.710642
  H      -5.230583     -4.772153      6.534117
  N      -4.548466     -2.915879      4.891902
  N      -4.736535     -1.967955      5.550719
  H      -3.611865     -1.680086      6.815388
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943391086224
  N      -3.240439     -3.904741      2.280360
  C      -3.209569     -4.909668      1.212796
  C      -2.853226     -6.257721      1.812053
  N      -3.774762     -6.527636      2.940571
  C      -5.075039     -7.070429      2.471992
  C      -6.145788     -6.628342      3.445747
  N      -6.068672     -5.165195      3.603399
  Mo     -4.209770     -4.522027      3.921643
  N      -3.231023     -5.458410      5.418417
  C      -2.353905     -6.533524      4.932783
  C      -3.149330     -7.395647      3.968658
  H      -1.994353     -7.184222      5.740347
  H      -1.448558     -6.134037      4.434381
  H      -3.954668     -7.893347      4.526752
  H      -2.527908     -8.171091      3.488224
  H      -7.126138     -6.950778      3.077464
  H      -6.005001     -7.145629      4.413455
  H      -5.285700     -6.640970      1.483643
  H      -5.020604     -8.168166      2.373017
  H      -2.464091     -4.675563      0.445253
  H      -4.184376     -4.966207      0.692846
  H      -1.830470     -6.209359      2.212536
  H      -2.901649     -7.076963      1.072515
  C       1.369457     -1.292282      2.505691
  N       0.075982     -0.677425      2.789518
  C      -0.714827     -1.409668      3.775445
  C      -1.339764     -2.711313      3.262595
  C      -2.411290     -2.654043      2.135560
  C      -1.681367     -2.532733      0.776607
  C      -2.570151     -2.267173     -0.445804
  C      -3.514122     -1.085145     -0.218033
  C      -4.281906     -1.264937      1.090476
  C      -3.314076     -1.408817      2.263422
  C     -10.170162     -6.287930      5.922482
  N      -8.781941     -6.654398      5.654133
  C      -7.817391     -5.636746      6.075312
  C      -7.809630     -4.358975      5.233730
  C      -7.384437     -4.443053      3.745363
  C      -8.499430     -5.120965      2.914058
  C      -8.203864     -5.208700      1.407490
  C      -7.434962     -3.975765      0.900838
  C      -7.781591     -2.772830      1.773554
  C      -7.262566     -2.982182      3.203509
  C      -3.233855     -0.526441      8.537898
  N      -2.779871     -1.476628      7.488040
  C      -2.243895     -2.784559      8.014739
  C      -2.117377     -3.805947      6.879709
  C      -3.104279     -5.022483      6.847289
  C      -2.534267     -6.138453      7.752617
  C      -2.628139     -5.828938      9.251754
  C      -4.069432     -5.477791      9.696917
  C      -5.037202     -5.519907      8.513703
  C      -4.533341     -4.652685      7.360996
  H       1.961317     -1.518223      3.418009
  H       1.959182     -0.623439      1.865107
  H       1.228907     -2.235312      1.957582
  H       0.222544      0.276967      3.119089
  H      -0.103810     -1.677735      4.671106
  H      -1.516994     -0.740858      4.125527
  H      -0.551417     -3.414700      2.944185
  H      -1.808898     -3.190374      4.135258
  H      -1.028024     -3.405142      0.611565
  H      -1.002961     -1.674096      0.907553
  H      -1.925569     -2.081025     -1.319349
  H      -3.176890     -3.151858     -0.695738
  H      -4.205163     -0.983425     -1.068953
  H      -2.930341     -0.149247     -0.166931
  H      -4.953850     -0.410789      1.266955
  H      -4.918490     -2.163738      1.031844
  H      -3.859879     -1.431961      3.211998
  H      -2.661645     -0.520402      2.285430
  H     -10.342090     -5.935420      6.961715
  H     -10.489936     -5.485542      5.241936
  H     -10.819196     -7.154483      5.738126
  H      -8.569904     -7.520859      6.150796
  H      -7.992136     -5.325956      7.130922
  H      -6.818380     -6.096287      6.048351
  H      -7.126305     -3.652016      5.732626
  H      -8.803820     -3.883772      5.273452
  H      -8.767333     -6.096784      3.338881
  H      -9.388079     -4.487328      3.065232
  H      -9.165109     -5.289700      0.875699
  H      -7.648813     -6.128177      1.165332
  H      -7.663269     -3.783477     -0.158082
  H      -6.349281     -4.155967      0.969049
  H      -8.875522     -2.630050      1.773520
  H      -7.352103     -1.846674      1.364374
  H      -6.206334     -2.693580      3.241230
  H      -7.793098     -2.304880      3.890221
  H      -4.066851     -0.987797      9.079603
  H      -3.570917      0.398682      8.057610
  H      -2.408001     -0.316547      9.227071
  H      -2.049085     -1.035810      6.912895
  H      -2.942299     -3.102162      8.797282
  H      -1.281597     -2.560715      8.493356
  H      -2.255068     -3.276120      5.928572
  H      -1.089719     -4.196585      6.854615
  H      -1.480931     -6.326274      7.497881
  H      -3.082218     -7.071940      7.549446
  H      -2.261481     -6.707074      9.802620
  H      -1.930541     -5.015937      9.508617
  H      -4.406763     -6.161164     10.489289
  H      -4.097115     -4.467593     10.140270
  H      -6.034213     -5.170396      8.821193
  H      -5.173388     -6.558595      8.170732
  H      -4.587921     -3.599520      7.678343
  H      -5.222660     -4.731543      6.512792
  N      -4.549388     -2.913682      4.892567
  N      -4.733757     -1.966390      5.552794
  H      -3.601506     -1.670817      6.802181
110
Coordinates from ORCA-job /scratch/magstr/orcajob__5661761-xuwb/orca E -5877.943488976645
  N      -3.242630     -3.914856      2.281529
  C      -3.208395     -4.924525      1.218240
  C      -2.848777     -6.268851      1.823960
  N      -3.770946     -6.535420      2.952490
  C      -5.069768     -7.082713      2.484289
  C      -6.144230     -6.638581      3.453630
  N      -6.070136     -5.174416      3.606834
  Mo     -4.213079     -4.526500      3.924573
  N      -3.233869     -5.455612      5.426194
  C      -2.353187     -6.530197      4.947241
  C      -3.145220     -7.397838      3.985236
  H      -1.994757     -7.176750      5.759076
  H      -1.447307     -6.130954      4.449511
  H      -3.950545     -7.894456      4.544248
  H      -2.521662     -8.174165      3.509094
  H      -7.122309     -6.964189      3.083164
  H      -6.006010     -7.152132      4.423880
  H      -5.279898     -6.657762      1.493835
  H      -5.013107     -8.180827      2.389603
  H      -2.463834     -4.692064      0.450112
  H      -4.183110     -4.986669      0.698501
  H      -1.826529     -6.216290      2.225301
  H      -2.894756     -7.091781      1.088330
  C       1.368443     -1.319516      2.488553
  N       0.081547     -0.690184      2.770227
  C      -0.716019     -1.408678      3.760597
  C      -1.348144     -2.711161      3.259153
  C      -2.420377     -2.658664      2.133672
  C      -1.692521     -2.526826      0.774277
  C      -2.582791     -2.255348     -0.445988
  C      -3.532388     -1.079291     -0.209878
  C      -4.298786     -1.271155      1.097696
  C      -3.329030     -1.418136      2.268680
  C     -10.183377     -6.314383      5.902610
  N      -8.796024     -6.681098      5.630229
  C      -7.829057     -5.670566      6.063333
  C      -7.815165     -4.382856      5.236258
  C      -7.382990     -4.449136      3.749205
  C      -8.500160     -5.099640      2.898194
  C      -8.195460     -5.165403      1.392202
  C      -7.401184     -3.937767      0.912632
  C      -7.735495     -2.742006      1.800537
  C      -7.236789     -2.981463      3.233112
  C      -3.217847     -0.491230      8.511225
  N      -2.792702     -1.462484      7.468349
  C      -2.255749     -2.765002      8.007342
  C      -2.129527     -3.794195      6.879720
  C      -3.109113     -5.017071      6.854002
  C      -2.528028     -6.129926      7.756217
  C      -2.623430     -5.824098      9.255899
  C      -4.069077     -5.494389      9.703887
  C      -5.036378     -5.538218      8.520166
  C      -4.540372     -4.660369      7.372034
  H       1.956277     -1.551769      3.401954
  H       1.966589     -0.657330      1.848879
  H       1.218535     -2.261092      1.940397
  H       0.238070      0.264150      3.095287
  H      -0.108372     -1.672887      4.660076
  H      -1.514448     -0.731240      4.102666
  H      -0.564218     -3.422652      2.947987
  H      -1.822479     -3.177019      4.135918
  H      -1.036266     -3.395618      0.602864
  H      -1.016445     -1.667030      0.909975
  H      -1.938838     -2.059339     -1.317818
  H      -3.185336     -3.140749     -0.703341
  H      -4.224210     -0.975471     -1.059896
  H      -2.953224     -0.140870     -0.153034
  H      -4.975126     -0.421752      1.280180
  H      -4.930635     -2.172452      1.033444
  H      -3.873139     -1.447934      3.218585
  H      -2.680229     -0.526995      2.294185
  H     -10.354286     -5.972646      6.945576
  H     -10.501361     -5.503987      5.230792
  H     -10.834476     -7.177375      5.709043
  H      -8.586456     -7.553977      6.116631
  H      -8.004970     -5.370976      7.121955
  H      -6.830936     -6.132564      6.033513
  H      -7.131053     -3.685260      5.745631
  H      -8.807364     -3.903737      5.278343
  H      -8.784405     -6.078280      3.304787
  H      -9.381400     -4.456813      3.053303
  H      -9.154010     -5.220140      0.852239
  H      -7.654804     -6.089861      1.137250
  H      -7.616067     -3.725118     -0.145183
  H      -6.319644     -4.138415      0.987679
  H      -8.826566     -2.579511      1.790816
  H      -7.284936     -1.817429      1.410215
  H      -6.176305     -2.707584      3.288366
  H      -7.766584     -2.308692      3.924795
  H      -4.035797     -0.940007      9.085110
  H      -3.566574      0.424881      8.022131
  H      -2.373389     -0.269337      9.173396
  H      -2.068895     -1.036836      6.873139
  H      -2.952830     -3.075794      8.793602
  H      -1.292826     -2.535717      8.482019
  H      -2.274689     -3.269990      5.927132
  H      -1.099691     -4.178818      6.851589
  H      -1.473425     -6.308379      7.499913
  H      -3.068164     -7.067661      7.551167
  H      -2.242575     -6.697103      9.805231
  H      -1.937440     -5.001134      9.512077
  H      -4.398025     -6.189038     10.489953
  H      -4.109010     -4.488608     10.156312
  H      -6.036687     -5.199592      8.829078
  H      -5.162698     -6.576125      8.171248
  H      -4.601959     -3.609712      7.695695
  H      -5.230890     -4.738798      6.523746
  N      -4.549877     -2.909546      4.882789
  N      -4.735265     -1.957428      5.535714
  H      -3.610973     -1.659914      6.803687
