121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5892.986201437700
  N      -3.363440     -3.225774      1.899195
  C      -3.649581     -4.018722      0.720454
  C      -3.226211     -5.465824      0.934945
  N      -3.713777     -5.933829      2.221647
  C      -5.122773     -6.297195      2.159370
  C      -5.751694     -6.072371      3.531705
  N      -5.438010     -4.742306      4.007665
  Mo     -3.527277     -4.282073      3.624135
  N      -2.265727     -5.590302      4.555478
  C      -1.719286     -6.410156      3.506808
  C      -2.879275     -7.027996      2.708442
  H      -1.055012     -7.208046      3.867146
  H      -1.114765     -5.789248      2.828145
  H      -3.469416     -7.643542      3.388454
  H      -2.525537     -7.661104      1.879394
  H      -6.829274     -6.256464      3.438141
  H      -5.366085     -6.831583      4.236386
  H      -5.615559     -5.624560      1.454019
  H      -5.258282     -7.334924      1.814804
  H      -3.117015     -3.663908     -0.173057
  H      -4.727443     -3.980748      0.470645
  H      -2.134640     -5.492113      0.956717
  H      -3.575789     -6.112139      0.112413
  C      -3.823443     -1.195686      0.533771
  C      -2.892292     -1.898323      1.551414
  C      -2.861420     -0.995813      2.786880
  C      -1.449994     -1.940490      0.957220
  C      -0.461349     -2.659796      1.873272
  C       0.787748     -3.182231      1.154164
  C       0.519660     -4.402796      0.275433
  C       1.737548     -4.712047     -0.604009
  C       3.049423     -4.376577      0.117043
  C       2.886540     -4.558245      1.622172
  C       1.871113     -3.552450      2.181101
  C      -6.111361     -2.743044      5.235648
  C      -6.571836     -4.053301      4.589616
  C      -7.256123     -4.888247      5.698501
  C      -7.647482     -3.702636      3.517382
  C      -7.101925     -2.778745      2.431853
  C      -7.954789     -2.688401      1.158111
  C      -9.408398     -2.317609      1.456457
  C     -10.146260     -1.938558      0.166374
  C      -9.654792     -2.767654     -1.027989
  C      -9.161690     -4.131935     -0.558427
  C      -7.913625     -3.975558      0.318446
  C      -3.103485     -5.376946      6.834777
  C      -2.167555     -6.146585      5.887857
  C      -2.627532     -7.625837      5.971910
  C      -0.705737     -6.089407      6.427896
  C      -0.077237     -4.701012      6.324879
  C       1.448090     -4.691262      6.472635
  C       1.897224     -5.211447      7.840084
  C       3.417613     -5.169502      7.973529
  C       3.940341     -3.751587      7.765889
  C       3.504309     -3.228150      6.401217
  C       1.984494     -3.270548      6.274553
  H      -4.843653     -1.211893      0.910570
  H      -3.809191     -1.673767     -0.442362
  H      -3.516264     -0.160414      0.400316
  H      -2.586575      0.017003      2.498792
  H      -2.127049     -1.366632      3.491884
  H      -3.850788     -0.975329      3.238420
  H      -1.480938     -2.443810     -0.010499
  H      -1.115409     -0.917149      0.772670
  H      -0.991749     -3.489094      2.365170
  H      -0.130187     -1.969865      2.653053
  H       1.163555     -2.378043      0.510745
  H      -0.353394     -4.242650     -0.359084
  H       0.302780     -5.255782      0.923291
  H       1.722523     -5.770224     -0.875483
  H       1.678987     -4.137529     -1.531270
  H       3.334705     -3.341803     -0.083531
  H       3.852707     -5.015296     -0.256161
  H       2.552775     -5.579397      1.819091
  H       3.849482     -4.428417      2.120378
  H       1.391282     -3.983294      3.063046
  H       2.387357     -2.643412      2.497766
  H      -5.634926     -2.945566      6.191147
  H      -5.407486     -2.255391      4.567333
  H      -6.964238     -2.091787      5.412217
  H      -7.959622     -4.267508      6.249262
  H      -6.506506     -5.264683      6.391770
  H      -7.803189     -5.736398      5.293561
  H      -8.495743     -3.235006      4.021798
  H      -8.012925     -4.625807      3.064789
  H      -7.010561     -1.770228      2.840895
  H      -6.092733     -3.122713      2.176377
  H      -7.530922     -1.876658      0.554047
  H      -9.443281     -1.481124      2.157220
  H      -9.902879     -3.165618      1.931989
  H      -9.996710     -0.877882     -0.046970
  H     -11.217987     -2.093780      0.309771
  H     -10.460134     -2.886465     -1.755885
  H      -8.833076     -2.252768     -1.530578
  H      -9.959220     -4.621677      0.004293
  H      -8.931308     -4.766361     -1.417488
  H      -7.023408     -3.953807     -0.315872
  H      -7.827559     -4.846686      0.970188
  H      -3.377135     -5.999191      7.684791
  H      -2.626642     -4.483125      7.223871
  H      -4.001810     -5.114466      6.273891
  H      -2.055441     -8.282115      5.320741
  H      -2.505683     -7.988545      6.991249
  H      -3.680951     -7.698224      5.707006
  H      -0.709104     -6.428973      7.465152
  H      -0.096261     -6.790635      5.851517
  H      -0.497847     -4.046697      7.092426
  H      -0.340512     -4.292967      5.341354
  H       1.879229     -5.336606      5.697706
  H       1.447371     -4.595846      8.623519
  H       1.552446     -6.237350      7.980449
  H       3.711982     -5.535545      8.960281
  H       3.863714     -5.831010      7.226192
  H       5.030285     -3.740072      7.840859
  H       3.544102     -3.100292      8.548989
  H       3.859542     -2.204239      6.262232
  H       3.951272     -3.846197      5.618906
  H       1.686214     -2.898133      5.292285
  H       1.543778     -2.614113      7.029686
  N      -3.304350     -2.667054      4.994871
  H      -3.197701     -1.894423      5.650637
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.014231236644
  N      -3.334791     -3.164923      1.925357
  C      -3.629555     -3.959742      0.721351
  C      -3.221772     -5.414718      0.926849
  N      -3.724363     -5.891936      2.229119
  C      -5.156557     -6.252914      2.156323
  C      -5.786671     -6.034703      3.531144
  N      -5.455968     -4.689074      4.031865
  Mo     -3.524288     -4.217163      3.671258
  N      -2.275993     -5.562413      4.587090
  C      -1.727078     -6.400083      3.528201
  C      -2.889070     -7.010469      2.720110
  H      -1.074989     -7.211154      3.888302
  H      -1.108778     -5.784412      2.852135
  H      -3.489794     -7.625701      3.396888
  H      -2.538023     -7.644880      1.887753
  H      -6.868287     -6.208023      3.432231
  H      -5.411574     -6.806605      4.230757
  H      -5.642392     -5.569634      1.450621
  H      -5.297940     -7.288318      1.801649
  H      -3.086761     -3.605379     -0.168041
  H      -4.706629     -3.904529      0.464714
  H      -2.126990     -5.452601      0.953334
  H      -3.574156     -6.056038      0.099350
  C      -3.768825     -1.152373      0.513031
  C      -2.836660     -1.831612      1.546033
  C      -2.780840     -0.875357      2.744258
  C      -1.395572     -1.918841      0.944020
  C      -0.390510     -2.620544      1.861899
  C       0.841869     -3.178046      1.137127
  C       0.545771     -4.422026      0.296061
  C       1.749425     -4.773050     -0.596375
  C       3.082717     -4.431844      0.094037
  C       2.944179     -4.566437      1.610420
  C       1.944000     -3.531059      2.156634
  C      -6.286156     -2.715606      5.309572
  C      -6.641995     -4.036629      4.613498
  C      -7.304914     -4.935099      5.685186
  C      -7.703819     -3.715224      3.514952
  C      -7.194531     -2.739187      2.452341
  C      -8.032477     -2.678484      1.164457
  C      -9.513891     -2.397281      1.438742
  C     -10.252187     -2.044306      0.135601
  C      -9.689879     -2.828522     -1.064999
  C      -9.122054     -4.170834     -0.604074
  C      -7.899488     -3.951359      0.303407
  C      -3.089474     -5.374224      6.911855
  C      -2.176479     -6.139227      5.928794
  C      -2.651071     -7.615160      5.991110
  C      -0.705469     -6.097132      6.444227
  C      -0.066370     -4.709064      6.354437
  C       1.462971     -4.709006      6.476966
  C       1.939685     -5.259279      7.827307
  C       3.466845     -5.226527      7.934613
  C       3.995727     -3.804689      7.740508
  C       3.533371     -3.250532      6.392223
  C       2.007014     -3.285592      6.293254
  H      -4.792911     -1.139908      0.898925
  H      -3.769829     -1.665478     -0.453001
  H      -3.446128     -0.121573      0.342702
  H      -2.489717      0.123249      2.401231
  H      -2.047594     -1.220769      3.471493
  H      -3.767627     -0.813848      3.208114
  H      -1.445759     -2.453903     -0.013096
  H      -1.052185     -0.900872      0.722806
  H      -0.914295     -3.433808      2.388801
  H      -0.038022     -1.909729      2.620428
  H       1.216304     -2.393685      0.460805
  H      -0.341635     -4.270325     -0.329844
  H       0.328393     -5.257039      0.976191
  H       1.718068     -5.843120     -0.838403
  H       1.680320     -4.223675     -1.543802
  H       3.377840     -3.401910     -0.143930
  H       3.876468     -5.091830     -0.276324
  H       2.602037     -5.582727      1.845311
  H       3.920503     -4.433407      2.092065
  H       1.471917     -3.931481      3.063222
  H       2.476065     -2.614099      2.440322
  H      -5.824044     -2.911843      6.279474
  H      -5.593557     -2.151189      4.688057
  H      -7.195483     -2.127941      5.474431
  H      -8.056906     -4.362267      6.235091
  H      -6.548801     -5.289868      6.392788
  H      -7.799929     -5.806793      5.245762
  H      -8.590291     -3.304116      4.012464
  H      -8.010716     -4.653171      3.034689
  H      -7.166584     -1.729696      2.881634
  H      -6.160454     -3.017224      2.205279
  H      -7.645526     -1.830501      0.577945
  H      -9.612313     -1.571964      2.154954
  H      -9.968328     -3.284256      1.896478
  H     -10.162990     -0.968538     -0.060968
  H     -11.320324     -2.265021      0.256581
  H     -10.475987     -2.983805     -1.813749
  H      -8.888060     -2.255209     -1.548167
  H      -9.902298     -4.719641     -0.061028
  H      -8.837821     -4.781553     -1.470084
  H      -6.996026     -3.867417     -0.315401
  H      -7.771459     -4.829808      0.948041
  H      -3.349394     -6.014445      7.760888
  H      -2.597966     -4.483695      7.307197
  H      -4.004875     -5.087501      6.387166
  H      -2.090729     -8.270281      5.317356
  H      -2.518293     -7.996958      7.007836
  H      -3.714997     -7.675488      5.737722
  H      -0.695518     -6.456654      7.479986
  H      -0.107573     -6.798811      5.844750
  H      -0.472973     -4.061447      7.142153
  H      -0.343984     -4.278456      5.381616
  H       1.877577     -5.345586      5.678252
  H       1.504650     -4.652784      8.634575
  H       1.589177     -6.290510      7.957278
  H       3.780210     -5.614955      8.912601
  H       3.897522     -5.880529      7.163574
  H       5.092075     -3.799060      7.795929
  H       3.616871     -3.162397      8.547536
  H       3.893291     -2.221354      6.263728
  H       3.964237     -3.858175      5.584414
  H       1.688659     -2.890661      5.320564
  H       1.580450     -2.638231      7.072493
  N      -3.259746     -2.685400      5.012602
  H      -3.128529     -1.923184      5.679999
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.039675926830
  N      -3.337041     -3.176463      1.930205
  C      -3.628022     -3.968101      0.714001
  C      -3.216035     -5.417249      0.911381
  N      -3.724079     -5.906933      2.216593
  C      -5.163870     -6.273237      2.141711
  C      -5.787385     -6.065856      3.515449
  N      -5.455661     -4.713429      4.027325
  Mo     -3.532125     -4.221900      3.677759
  N      -2.285995     -5.566697      4.576573
  C      -1.728427     -6.409753      3.516720
  C      -2.879700     -7.028173      2.710526
  H      -1.075711     -7.220846      3.879847
  H      -1.107874     -5.793012      2.840682
  H      -3.482161     -7.648071      3.386475
  H      -2.526236     -7.660622      1.875569
  H      -6.869810     -6.238418      3.417694
  H      -5.411535     -6.841855      4.211253
  H      -5.650232     -5.585861      1.435532
  H      -5.300856     -7.307954      1.780234
  H      -3.080394     -3.606331     -0.169833
  H      -4.704087     -3.909549      0.452783
  H      -2.118331     -5.454532      0.944644
  H      -3.563400     -6.058909      0.080893
  C      -3.752102     -1.138128      0.541319
  C      -2.827272     -1.828748      1.572940
  C      -2.777903     -0.887664      2.786545
  C      -1.381843     -1.923976      0.983531
  C      -0.378061     -2.643979      1.892336
  C       0.853112     -3.200769      1.163041
  C       0.549244     -4.429261      0.297731
  C       1.757241     -4.780268     -0.597290
  C       3.096636     -4.463220      0.104822
  C       2.951622     -4.618414      1.622180
  C       1.953442     -3.580580      2.180612
  C      -6.278348     -2.737710      5.329311
  C      -6.645148     -4.052225      4.621859
  C      -7.304033     -4.958564      5.688459
  C      -7.700359     -3.718301      3.520952
  C      -7.192580     -2.733628      2.460878
  C      -8.033508     -2.663139      1.173627
  C      -9.518387     -2.381536      1.444084
  C     -10.255957     -2.022195      0.136734
  C      -9.689754     -2.802144     -1.071737
  C      -9.119090     -4.149571     -0.617790
  C      -7.897920     -3.932643      0.299752
  C      -3.102484     -5.356655      6.911450
  C      -2.191820     -6.135591      5.932699
  C      -2.666969     -7.609620      5.999639
  C      -0.719719     -6.081255      6.439779
  C      -0.084369     -4.689047      6.341502
  C       1.446390     -4.677497      6.457964
  C       1.941541     -5.225260      7.806369
  C       3.472984     -5.180674      7.905408
  C       3.993732     -3.753283      7.701926
  C       3.514205     -3.200354      6.354935
  C       1.983787     -3.249263      6.266133
  H      -4.785393     -1.124342      0.920389
  H      -3.749760     -1.641501     -0.436113
  H      -3.422422     -0.102090      0.384693
  H      -2.476730      0.116344      2.450506
  H      -2.055486     -1.239647      3.530669
  H      -3.769623     -0.822181      3.251262
  H      -1.430039     -2.448286      0.014051
  H      -1.032589     -0.900484      0.775652
  H      -0.903272     -3.466556      2.407567
  H      -0.023345     -1.946558      2.668980
  H       1.238296     -2.406016      0.497275
  H      -0.339496     -4.259545     -0.330078
  H       0.318482     -5.275905      0.967607
  H       1.716629     -5.850071     -0.858475
  H       1.696051     -4.214520     -1.540726
  H       3.404653     -3.428441     -0.118416
  H       3.889228     -5.125647     -0.275829
  H       2.598537     -5.639637      1.842424
  H       3.929977     -4.503166      2.113820
  H       1.471067     -3.991394      3.082632
  H       2.492597     -2.668607      2.484076
  H      -5.808681     -2.941753      6.300268
  H      -5.579473     -2.156545      4.720828
  H      -7.192915     -2.149582      5.501625
  H      -8.055773     -4.384273      6.247912
  H      -6.542203     -5.320355      6.395012
  H      -7.806959     -5.831777      5.246897
  H      -8.588515     -3.308262      4.025604
  H      -8.013744     -4.656301      3.033176
  H      -7.159954     -1.723030      2.899573
  H      -6.155909     -3.008213      2.205899
  H      -7.644052     -1.808411      0.591296
  H      -9.620254     -1.558472      2.169755
  H      -9.976614     -3.274674      1.898990
  H     -10.167711     -0.940683     -0.053541
  H     -11.329025     -2.243485      0.253423
  H     -10.475662     -2.952066     -1.827769
  H      -8.884435     -2.222026     -1.552218
  H      -9.903044     -4.707377     -0.078881
  H      -8.831178     -4.758244     -1.489150
  H      -6.987553     -3.843205     -0.316288
  H      -7.768518     -4.819096      0.941561
  H      -3.357080     -5.992330      7.772342
  H      -2.612519     -4.452943      7.293959
  H      -4.027814     -5.067836      6.398780
  H      -2.104013     -8.272716      5.326291
  H      -2.532858     -7.986361      7.023452
  H      -3.736583     -7.675006      5.745829
  H      -0.705382     -6.438419      7.481333
  H      -0.119066     -6.790098      5.841162
  H      -0.494434     -4.036360      7.129901
  H      -0.369264     -4.258588      5.367973
  H       1.861225     -5.316165      5.653788
  H       1.504417     -4.617582      8.619475
  H       1.595747     -6.262481      7.942974
  H       3.798310     -5.568196      8.884879
  H       3.904896     -5.837226      7.129749
  H       5.094872     -3.738877      7.750874
  H       3.615877     -3.108814      8.515037
  H       3.867991     -2.164998      6.220389
  H       3.945158     -3.807340      5.538965
  H       1.651708     -2.854656      5.292961
  H       1.554068     -2.601312      7.050817
  N      -3.263824     -2.799741      4.940967
  H      -3.121012     -2.044842      5.614433
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.053232957832
  N      -3.341793     -3.176120      1.939272
  C      -3.627788     -3.961814      0.717738
  C      -3.213492     -5.407672      0.906371
  N      -3.724400     -5.907395      2.207747
  C      -5.164220     -6.277978      2.130258
  C      -5.783845     -6.080681      3.502743
  N      -5.452526     -4.728628      4.022015
  Mo     -3.541727     -4.207695      3.691925
  N      -2.297049     -5.559439      4.565959
  C      -1.733556     -6.405621      3.510034
  C      -2.875510     -7.027636      2.702194
  H      -1.082382     -7.216630      3.878471
  H      -1.109522     -5.789748      2.836322
  H      -3.481052     -7.650320      3.373692
  H      -2.520722     -7.656871      1.864797
  H      -6.867427     -6.250098      3.407071
  H      -5.409045     -6.858922      4.195893
  H      -5.648872     -5.588185      1.424467
  H      -5.295765     -7.311325      1.761915
  H      -3.075303     -3.590629     -0.159737
  H      -4.702157     -3.898432      0.452530
  H      -2.115792     -5.446569      0.946969
  H      -3.556288     -6.048418      0.072962
  C      -3.739094     -1.129975      0.564980
  C      -2.822062     -1.822839      1.598066
  C      -2.776018     -0.889975      2.816171
  C      -1.377620     -1.927166      1.016261
  C      -0.378191     -2.657573      1.920029
  C       0.850755     -3.216985      1.190213
  C       0.541437     -4.433072      0.308617
  C       1.752038     -4.787347     -0.582893
  C       3.092332     -4.490505      0.129170
  C       2.938874     -4.657038      1.644917
  C       1.944930     -3.616318      2.207757
  C      -6.263597     -2.753287      5.338938
  C      -6.638905     -4.060580      4.624957
  C      -7.294364     -4.972704      5.684783
  C      -7.688979     -3.722620      3.524944
  C      -7.184018     -2.733882      2.467624
  C      -8.025749     -2.660372      1.181882
  C      -9.512128     -2.380677      1.446583
  C     -10.247000     -2.022348      0.136424
  C      -9.675940     -2.799705     -1.073174
  C      -9.101002     -4.146467     -0.621403
  C      -7.884524     -3.927270      0.302992
  C      -3.110082     -5.335524      6.906687
  C      -2.206571     -6.122795      5.930758
  C      -2.682305     -7.592981      5.998226
  C      -0.733323     -6.063565      6.428783
  C      -0.099105     -4.671647      6.328248
  C       1.431019     -4.655249      6.436516
  C       1.941522     -5.208494      7.777265
  C       3.473812     -5.158887      7.866086
  C       3.991290     -3.730055      7.660412
  C       3.496878     -3.170947      6.320801
  C       1.965862     -3.225899      6.243387
  H      -4.775736     -1.112315      0.937130
  H      -3.733939     -1.630561     -0.414698
  H      -3.405479     -0.093412      0.411801
  H      -2.466950      0.112986      2.481805
  H      -2.063984     -1.243494      3.571253
  H      -3.768357     -0.817281      3.281552
  H      -1.425729     -2.444406      0.041919
  H      -1.023067     -0.903017      0.813424
  H      -0.905149     -3.484193      2.428405
  H      -0.022730     -1.970921      2.707413
  H       1.246420     -2.418605      0.533052
  H      -0.343923     -4.250370     -0.321246
  H       0.297430     -5.284511      0.969416
  H       1.703169     -5.854369     -0.856220
  H       1.700536     -4.212661     -1.522213
  H       3.412066     -3.456212     -0.084009
  H       3.881686     -5.155146     -0.255812
  H       2.575929     -5.677887      1.855001
  H       3.915023     -4.556937      2.145287
  H       1.453157     -4.031070      3.103956
  H       2.488650     -2.711060      2.525466
  H      -5.786258     -2.962301      6.306755
  H      -5.564421     -2.159319      4.740649
  H      -7.179024     -2.167626      5.519483
  H      -8.045389     -4.401192      6.250476
  H      -6.531124     -5.338518      6.388753
  H      -7.800458     -5.844200      5.241747
  H      -8.578392     -3.315458      4.032554
  H      -8.005377     -4.659747      3.035553
  H      -7.149173     -1.724165      2.910747
  H      -6.146427     -3.003608      2.208027
  H      -7.636161     -1.803188      0.601876
  H      -9.619373     -1.560013      2.175312
  H      -9.970956     -3.275346      1.900502
  H     -10.161980     -0.939538     -0.051631
  H     -11.320823     -2.245064      0.248941
  H     -10.458734     -2.948107     -1.833464
  H      -8.871099     -2.215269     -1.551164
  H      -9.884868     -4.710262     -0.086708
  H      -8.808770     -4.754140     -1.492592
  H      -6.970261     -3.833590     -0.307829
  H      -7.752902     -4.815450      0.943182
  H      -3.356472     -5.966191      7.774813
  H      -2.621681     -4.424414      7.276292
  H      -4.043325     -5.044926      6.408010
  H      -2.120048     -8.257585      5.324583
  H      -2.547008     -7.969657      7.023424
  H      -3.752903     -7.661208      5.745825
  H      -0.712835     -6.422117      7.471203
  H      -0.134890     -6.775367      5.829710
  H      -0.507975     -4.018547      7.118677
  H      -0.391418     -4.237034      5.358372
  H       1.841517     -5.291188      5.626188
  H       1.507343     -4.604755      8.596628
  H       1.597536     -6.246878      7.914930
  H       3.809131     -5.550427      8.841098
  H       3.901726     -5.813436      7.085048
  H       5.093235     -3.712074      7.701535
  H       3.619849     -3.088194      8.480007
  H       3.847690     -2.134138      6.185526
  H       3.922613     -3.772653      5.496751
  H       1.622188     -2.826710      5.275399
  H       1.538287     -2.581579      7.034006
  N      -3.267522     -2.898388      4.874396
  H      -3.109079     -2.157295      5.555095
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.057866813775
  N      -3.344141     -3.198988      1.960523
  C      -3.613551     -3.980016      0.739324
  C      -3.199350     -5.423454      0.925575
  N      -3.726142     -5.928159      2.212790
  C      -5.160435     -6.296338      2.119964
  C      -5.791238     -6.106300      3.485765
  N      -5.467604     -4.758698      4.006340
  Mo     -3.562697     -4.212325      3.719517
  N      -2.330842     -5.585012      4.577885
  C      -1.757355     -6.431413      3.533529
  C      -2.886789     -7.048284      2.712977
  H      -1.112242     -7.241069      3.915377
  H      -1.121750     -5.820316      2.866598
  H      -3.502740     -7.672524      3.372890
  H      -2.526813     -7.672671      1.873962
  H      -6.874697     -6.270066      3.380818
  H      -5.426578     -6.886314      4.181711
  H      -5.636774     -5.605051      1.410646
  H      -5.284296     -7.328473      1.744862
  H      -3.050936     -3.600780     -0.128153
  H      -4.684335     -3.915657      0.461388
  H      -2.103097     -5.466760      0.982078
  H      -3.532367     -6.061844      0.086134
  C      -3.723501     -1.145596      0.604716
  C      -2.816667     -1.845411      1.640595
  C      -2.781950     -0.932714      2.871796
  C      -1.370039     -1.951522      1.069196
  C      -0.379812     -2.693649      1.971332
  C       0.862233     -3.235341      1.251602
  C       0.569459     -4.415274      0.317452
  C       1.800922     -4.751227     -0.550606
  C       3.124661     -4.491368      0.203878
  C       2.933034     -4.701592      1.708717
  C       1.930224     -3.675258      2.279390
  C      -6.246613     -2.786937      5.328564
  C      -6.645481     -4.082810      4.610116
  C      -7.305892     -4.997399      5.663259
  C      -7.689512     -3.734534      3.510032
  C      -7.182083     -2.739771      2.461334
  C      -8.024485     -2.649157      1.177977
  C      -9.508300     -2.357817      1.439102
  C     -10.238029     -1.987603      0.130264
  C      -9.671076     -2.757313     -1.085297
  C      -9.100505     -4.109357     -0.647671
  C      -7.888829     -3.906300      0.284990
  C      -3.115470     -5.300912      6.917569
  C      -2.229647     -6.117752      5.954494
  C      -2.702084     -7.585184      6.057206
  C      -0.748176     -6.044070      6.424278
  C      -0.124722     -4.650419      6.305709
  C       1.406166     -4.620457      6.376946
  C       1.960425     -5.182091      7.695512
  C       3.493040     -5.120490      7.743870
  C       3.999219     -3.690066      7.526203
  C       3.459177     -3.121903      6.208935
  C       1.928320     -3.188964      6.173289
  H      -4.761914     -1.123875      0.968818
  H      -3.713589     -1.640761     -0.376288
  H      -3.385794     -0.109872      0.457025
  H      -2.461155      0.071664      2.557444
  H      -2.086158     -1.301436      3.634195
  H      -3.778884     -0.858174      3.327141
  H      -1.411355     -2.452943      0.087473
  H      -1.010474     -0.926934      0.877882
  H      -0.908496     -3.534107      2.454903
  H      -0.041955     -2.027286      2.782947
  H       1.278588     -2.418145      0.631999
  H      -0.297100     -4.205379     -0.328397
  H       0.297534     -5.285871      0.940219
  H       1.750303     -5.806962     -0.862084
  H       1.779351     -4.147552     -1.472008
  H       3.459348     -3.455015      0.030559
  H       3.918512     -5.147820     -0.184063
  H       2.559727     -5.725561      1.878312
  H       3.895084     -4.626972      2.238535
  H       1.414262     -4.115822      3.148653
  H       2.467295     -2.784802      2.644556
  H      -5.744992     -3.008045      6.281126
  H      -5.558803     -2.185128      4.724512
  H      -7.153565     -2.200331      5.538379
  H      -8.056724     -4.427628      6.230244
  H      -6.546717     -5.367141      6.368181
  H      -7.813972     -5.864536      5.216962
  H      -8.579216     -3.329413      4.018699
  H      -8.013566     -4.665889      3.017053
  H      -7.137150     -1.734851      2.913248
  H      -6.146026     -3.009902      2.196607
  H      -7.627351     -1.790585      0.605963
  H      -9.613113     -1.543340      2.174083
  H      -9.975167     -3.249834      1.888588
  H     -10.148630     -0.904337     -0.049248
  H     -11.313108     -2.202688      0.239030
  H     -10.452200     -2.892131     -1.848904
  H      -8.864798     -2.171806     -1.558063
  H      -9.887590     -4.677188     -0.123344
  H      -8.808818     -4.710939     -1.522421
  H      -6.969872     -3.812888     -0.317540
  H      -7.763348     -4.801712      0.914801
  H      -3.320884     -5.891075      7.822924
  H      -2.637176     -4.361532      7.222549
  H      -4.070854     -5.050300      6.439571
  H      -2.147429     -8.261176      5.390567
  H      -2.553785     -7.943246      7.087180
  H      -3.774636     -7.661470      5.820052
  H      -0.703823     -6.398892      7.467079
  H      -0.156533     -6.757784      5.822417
  H      -0.520638     -3.996168      7.101540
  H      -0.445963     -4.216472      5.344999
  H       1.798603     -5.248475      5.552169
  H       1.543926     -4.588986      8.530972
  H       1.625284     -6.221843      7.838062
  H       3.859073     -5.515820      8.705331
  H       3.903209     -5.770481      6.950392
  H       5.101006     -3.666007      7.534934
  H       3.653641     -3.054084      8.360797
  H       3.799771     -2.083103      6.069093
  H       3.864496     -3.711895      5.367203
  H       1.551198     -2.784724      5.220483
  H       1.517713     -2.551358      6.977641
  N      -3.267227     -2.928741      4.890273
  H      -3.091664     -2.199539      5.578731
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.061489636675
  N      -3.353368     -3.197087      1.984142
  C      -3.615632     -3.967249      0.764956
  C      -3.199477     -5.409200      0.937916
  N      -3.734548     -5.927410      2.207883
  C      -5.162148     -6.290142      2.107522
  C      -5.796296     -6.115479      3.471383
  N      -5.477327     -4.778605      3.996161
  Mo     -3.582619     -4.198129      3.747909
  N      -2.359977     -5.602124      4.569893
  C      -1.781709     -6.440193      3.532759
  C      -2.903429     -7.047739      2.703542
  H      -1.143278     -7.250030      3.924297
  H      -1.134864     -5.832575      2.872381
  H      -3.526054     -7.676939      3.352627
  H      -2.543231     -7.663608      1.858113
  H      -6.880789     -6.271120      3.362718
  H      -5.439111     -6.901963      4.163353
  H      -5.635910     -5.593427      1.402441
  H      -5.281536     -7.318668      1.719892
  H      -3.049775     -3.575066     -0.094738
  H      -4.685122     -3.901811      0.481119
  H      -2.104325     -5.456845      1.002657
  H      -3.526901     -6.039186      0.089359
  C      -3.710117     -1.143289      0.635842
  C      -2.813267     -1.845553      1.677622
  C      -2.777009     -0.934061      2.905592
  C      -1.367383     -1.967709      1.111607
  C      -0.391392     -2.715975      2.021315
  C       0.859318     -3.263800      1.323230
  C       0.577070     -4.426536      0.365074
  C       1.825647     -4.771571     -0.471403
  C       3.132785     -4.538858      0.316928
  C       2.902904     -4.757357      1.813619
  C       1.897882     -3.727845      2.369457
  C      -6.224161     -2.809834      5.325410
  C      -6.643633     -4.095556      4.607067
  C      -7.306836     -5.010266      5.657469
  C      -7.683639     -3.741031      3.508641
  C      -7.173143     -2.744058      2.466326
  C      -8.010427     -2.647478      1.181754
  C      -9.494190     -2.352595      1.431161
  C     -10.214382     -1.982574      0.118654
  C      -9.640609     -2.747583     -1.095024
  C      -9.068268     -4.098437     -0.660981
  C      -7.867533     -3.899110      0.283895
  C      -3.120788     -5.305549      6.911133
  C      -2.243966     -6.122705      5.948709
  C      -2.703795     -7.591322      6.055096
  C      -0.755294     -6.033911      6.394844
  C      -0.151867     -4.632998      6.282332
  C       1.377854     -4.579892      6.310785
  C       1.984919     -5.167984      7.592233
  C       3.515464     -5.084018      7.592413
  C       3.998460     -3.645364      7.385250
  C       3.402471     -3.050335      6.105768
  C       1.874545     -3.139414      6.119943
  H      -4.748418     -1.108751      0.996063
  H      -3.701408     -1.642903     -0.341506
  H      -3.364067     -0.111476      0.481740
  H      -2.442461      0.065516      2.592997
  H      -2.093178     -1.308977      3.673835
  H      -3.774394     -0.845731      3.356147
  H      -1.408137     -2.464728      0.129101
  H      -0.995985     -0.947828      0.917194
  H      -0.928348     -3.557244      2.494642
  H      -0.066069     -2.059807      2.845402
  H       1.301577     -2.445148      0.724343
  H      -0.268809     -4.199928     -0.300354
  H       0.272293     -5.299659      0.968560
  H       1.767821     -5.822022     -0.796982
  H       1.836626     -4.160799     -1.387680
  H       3.486725     -3.506864      0.159872
  H       3.927630     -5.199600     -0.059724
  H       2.514907     -5.778067      1.966497
  H       3.850573     -4.702013      2.369764
  H       1.357338     -4.171272      3.221464
  H       2.432368     -2.848229      2.761975
  H      -5.696134     -3.040147      6.260580
  H      -5.551574     -2.200392      4.712617
  H      -7.122942     -2.224009      5.565308
  H      -8.056486     -4.442171      6.226988
  H      -6.550212     -5.382630      6.362294
  H      -7.817651     -5.873501      5.209928
  H      -8.575092     -3.337568      4.015922
  H      -8.013787     -4.669071      3.015546
  H      -7.122548     -1.741724      2.921905
  H      -6.136599     -3.012540      2.201592
  H      -7.607910     -1.788676      0.614419
  H      -9.605491     -1.541007      2.167344
  H      -9.965819     -3.242218      1.879491
  H     -10.126810     -0.899322     -0.058334
  H     -11.289888     -2.195935      0.219912
  H     -10.415293     -2.877695     -1.865060
  H      -8.834358     -2.158413     -1.562062
  H      -9.857680     -4.672190     -0.147672
  H      -8.769350     -4.697533     -1.534175
  H      -6.941106     -3.803713     -0.305600
  H      -7.745331     -4.797347      0.909366
  H      -3.280505     -5.873659      7.838894
  H      -2.664815     -4.342883      7.169408
  H      -4.097862     -5.095421      6.458085
  H      -2.148891     -8.259851      5.383053
  H      -2.545348     -7.952507      7.082217
  H      -3.776304     -7.676718      5.825397
  H      -0.683629     -6.403201      7.431136
  H      -0.166153     -6.735506      5.778480
  H      -0.536248     -3.993828      7.095661
  H      -0.507521     -4.184682      5.340746
  H       1.752239     -5.182410      5.459036
  H       1.587226     -4.603721      8.455982
  H       1.666294     -6.213478      7.722915
  H       3.920387     -5.496709      8.529721
  H       3.907389     -5.713003      6.773645
  H       5.098632     -3.607160      7.356008
  H       3.680383     -3.031914      8.246692
  H       3.725456     -2.005248      5.977850
  H       3.784929     -3.610709      5.234056
  H       1.455482     -2.716499      5.193765
  H       1.481938     -2.525451      6.951032
  N      -3.244151     -2.929103      4.933622
  H      -3.040697     -2.221726      5.636882
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.063593355601
  N      -3.347391     -3.226145      1.984965
  C      -3.613595     -4.004943      0.777668
  C      -3.202282     -5.446557      0.959754
  N      -3.747167     -5.957240      2.224512
  C      -5.174361     -6.305307      2.125711
  C      -5.808693     -6.117014      3.487279
  N      -5.482149     -4.781965      3.993098
  Mo     -3.590625     -4.189852      3.768177
  N      -2.394958     -5.621367      4.583592
  C      -1.811984     -6.472655      3.567443
  C      -2.930079     -7.077284      2.734472
  H      -1.187409     -7.279920      3.983924
  H      -1.146176     -5.884983      2.906774
  H      -3.562983     -7.697693      3.382392
  H      -2.570724     -7.701954      1.894615
  H      -6.895311     -6.261256      3.380274
  H      -5.461087     -6.900831      4.187349
  H      -5.643560     -5.611018      1.415504
  H      -5.301074     -7.335541      1.743102
  H      -3.049363     -3.618932     -0.085658
  H      -4.683411     -3.940869      0.492528
  H      -2.107855     -5.500843      1.028499
  H      -3.528637     -6.078295      0.111177
  C      -3.725578     -1.181869      0.630888
  C      -2.811720     -1.871745      1.667205
  C      -2.770854     -0.949223      2.883923
  C      -1.371911     -1.982672      1.081381
  C      -0.362649     -2.692078      1.982187
  C       0.895000     -3.205368      1.271402
  C       0.637794     -4.380533      0.321647
  C       1.886779     -4.697282     -0.523302
  C       3.194742     -4.421189      0.247369
  C       2.989212     -4.631068      1.747841
  C       1.960018     -3.629303      2.306389
  C      -6.205269     -2.787326      5.299900
  C      -6.638484     -4.077794      4.603795
  C      -7.302127     -4.973022      5.670308
  C      -7.682480     -3.730489      3.507184
  C      -7.176489     -2.745474      2.452899
  C      -8.022343     -2.656353      1.174318
  C      -9.502381     -2.351516      1.428336
  C     -10.228377     -1.992766      0.116985
  C      -9.664280     -2.768950     -1.093028
  C      -9.092152     -4.116932     -0.652870
  C      -7.888858     -3.915403      0.286403
  C      -3.153309     -5.273264      6.918441
  C      -2.281385     -6.111471      5.976558
  C      -2.757523     -7.572029      6.105339
  C      -0.793130     -6.032172      6.429861
  C      -0.170191     -4.641336      6.317869
  C       1.358775     -4.612085      6.343964
  C       1.961381     -5.218217      7.618156
  C       3.491745     -5.161333      7.612187
  C       4.001749     -3.733394      7.402931
  C       3.407743     -3.120537      6.131913
  C       1.879939     -3.181586      6.153831
  H      -4.758631     -1.146501      1.005392
  H      -3.728849     -1.689564     -0.341736
  H      -3.386647     -0.150046      0.460922
  H      -2.443727      0.048645      2.558526
  H      -2.080271     -1.312308      3.650987
  H      -3.764102     -0.859539      3.343126
  H      -1.419648     -2.492089      0.106036
  H      -1.021815     -0.960028      0.861490
  H      -0.863881     -3.545988      2.471750
  H      -0.049081     -2.021618      2.799128
  H       1.307260     -2.377339      0.663745
  H      -0.220495     -4.183897     -0.337189
  H       0.360213     -5.257868      0.932674
  H       1.854811     -5.751171     -0.841277
  H       1.871119     -4.095632     -1.445594
  H       3.517663     -3.381258      0.075757
  H       4.004721     -5.060195     -0.134349
  H       2.635593     -5.661959      1.917038
  H       3.940456     -4.543177      2.293646
  H       1.445354     -4.078988      3.170582
  H       2.470308     -2.730287      2.686255
  H      -5.646578     -3.007441      6.218947
  H      -5.555956     -2.175572      4.665262
  H      -7.099763     -2.204856      5.563585
  H      -8.050557     -4.396276      6.232760
  H      -6.546069     -5.334965      6.380952
  H      -7.815394     -5.841912      5.237205
  H      -8.572120     -3.320203      4.013101
  H      -8.021750     -4.662298      3.027861
  H      -7.114960     -1.739792      2.899371
  H      -6.142872     -3.018726      2.181156
  H      -7.618850     -1.805042      0.596155
  H      -9.607280     -1.532963      2.157627
  H      -9.976129     -3.232921      1.891151
  H     -10.140501     -0.911292     -0.070637
  H     -11.304190     -2.200469      0.226348
  H     -10.443013     -2.901019     -1.858533
  H      -8.860325     -2.184800     -1.570551
  H      -9.880858     -4.686589     -0.133538
  H      -8.799038     -4.724712     -1.521966
  H      -6.961827     -3.829680     -0.303677
  H      -7.767423     -4.809353      0.918194
  H      -3.280911     -5.804534      7.872818
  H      -2.716025     -4.290156      7.122420
  H      -4.144848     -5.103594      6.478546
  H      -2.205148     -8.256272      5.447903
  H      -2.611448     -7.921157      7.138480
  H      -3.828729     -7.649492      5.867931
  H      -0.725964     -6.401876      7.466766
  H      -0.209152     -6.744286      5.821198
  H      -0.544481     -3.994860      7.130499
  H      -0.521274     -4.184126      5.378542
  H       1.720292     -5.217391      5.488112
  H       1.576834     -4.652573      8.487325
  H       1.622526     -6.257329      7.747350
  H       3.894672     -5.583916      8.545752
  H       3.868857     -5.798186      6.792089
  H       5.102052     -3.716673      7.366226
  H       3.705580     -3.115314      8.269185
  H       3.750874     -2.081877      6.005151
  H       3.774202     -3.682295      5.254154
  H       1.460704     -2.748196      5.232779
  H       1.501709     -2.561687      6.987771
  N      -3.200440     -2.922878      4.941622
  H      -2.964341     -2.229283      5.648325
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.064956326843
  N      -3.337637     -3.221457      2.002734
  C      -3.599320     -3.989515      0.787855
  C      -3.184871     -5.432813      0.955173
  N      -3.738959     -5.964096      2.207597
  C      -5.166543     -6.308150      2.101565
  C      -5.806992     -6.131655      3.463933
  N      -5.481528     -4.801698      3.977897
  Mo     -3.593029     -4.187072      3.783735
  N      -2.413886     -5.646759      4.575410
  C      -1.815082     -6.488444      3.562852
  C      -2.924111     -7.087573      2.712416
  H      -1.195810     -7.294325      3.989040
  H      -1.136254     -5.900878      2.913795
  H      -3.560045     -7.717735      3.347813
  H      -2.556313     -7.702838      1.868863
  H      -6.893867     -6.273219      3.352908
  H      -5.463361     -6.922560      4.158515
  H      -5.636005     -5.607720      1.397553
  H      -5.294591     -7.334361      1.707239
  H      -3.035672     -3.593165     -0.071407
  H      -4.668770     -3.928231      0.498444
  H      -2.090054     -5.484600      1.029625
  H      -3.501702     -6.051894      0.093041
  C      -3.690289     -1.161745      0.656367
  C      -2.790008     -1.866919      1.696652
  C      -2.745057     -0.948239      2.915754
  C      -1.348777     -1.997640      1.124338
  C      -0.365674     -2.718955      2.043045
  C       0.897659     -3.249939      1.358765
  C       0.635795     -4.414679      0.398370
  C       1.896014     -4.757136     -0.419161
  C       3.192675     -4.510983      0.380272
  C       2.951461     -4.719890      1.875326
  C       1.930869     -3.699624      2.415300
  C      -6.210211     -2.813906      5.300484
  C      -6.639842     -4.100203      4.596220
  C      -7.303834     -5.003269      5.656078
  C      -7.683570     -3.743649      3.501125
  C      -7.181780     -2.740017      2.462697
  C      -8.023800     -2.636611      1.182828
  C      -9.507046     -2.348483      1.435926
  C     -10.231136     -1.974606      0.127940
  C      -9.654232     -2.723065     -1.093228
  C      -9.071011     -4.073303     -0.675737
  C      -7.875438     -3.879284      0.274428
  C      -3.160534     -5.307023      6.920892
  C      -2.282172     -6.127751      5.972198
  C      -2.734379     -7.596291      6.109730
  C      -0.792893     -6.022150      6.409446
  C      -0.205273     -4.616779      6.299662
  C       1.322624     -4.555218      6.271426
  C       1.985692     -5.174729      7.508346
  C       3.512948     -5.088623      7.442490
  C       3.989787     -3.648790      7.237613
  C       3.331854     -3.021611      6.005818
  C       1.808073     -3.111663      6.089753
  H      -4.724198     -1.111373      1.027668
  H      -3.697842     -1.668403     -0.317274
  H      -3.336171     -0.134632      0.487810
  H      -2.399785      0.045380      2.595019
  H      -2.066275     -1.323378      3.687946
  H      -3.740102     -0.843095      3.367817
  H      -1.393458     -2.509976      0.149887
  H      -0.979208     -0.981826      0.902811
  H      -0.884652     -3.567766      2.524783
  H      -0.061376     -2.052257      2.866878
  H       1.340320     -2.426963      0.765346
  H      -0.203279     -4.195778     -0.278841
  H       0.321486     -5.287466      0.999076
  H       1.847553     -5.809489     -0.741227
  H       1.914196     -4.154082     -1.340900
  H       3.542097     -3.477656      0.217927
  H       3.997300     -5.165701      0.013348
  H       2.574651     -5.744405      2.034986
  H       3.892579     -4.652982      2.441938
  H       1.389421     -4.141381      3.267964
  H       2.450116     -2.811912      2.810727
  H      -5.624279     -3.036635      6.201573
  H      -5.588255     -2.180715      4.659058
  H      -7.107675     -2.250000      5.594683
  H      -8.061636     -4.435733      6.215690
  H      -6.550235     -5.361631      6.371671
  H      -7.806524     -5.875045      5.215319
  H      -8.578980     -3.346754      4.008120
  H      -8.016359     -4.671162      3.008276
  H      -7.126718     -1.740935      2.924935
  H      -6.145439     -3.001402      2.188658
  H      -7.624932     -1.772497      0.620111
  H      -9.621980     -1.542611      2.178253
  H      -9.975632     -3.240563      1.884381
  H     -10.154422     -0.888816     -0.040640
  H     -11.305660     -2.194425      0.229201
  H     -10.428577     -2.848025     -1.864751
  H      -8.854549     -2.121967     -1.557650
  H      -9.857367     -4.661164     -0.172492
  H      -8.767559     -4.662390     -1.554487
  H      -6.943765     -3.776415     -0.306322
  H      -7.750849     -4.783640      0.891249
  H      -3.226390     -5.817558      7.893107
  H      -2.768486     -4.297411      7.081493
  H      -4.175009     -5.201590      6.512935
  H      -2.174087     -8.274240      5.451827
  H      -2.579299     -7.941719      7.142979
  H      -3.805169     -7.690934      5.875924
  H      -0.700298     -6.403874      7.440221
  H      -0.201783     -6.714334      5.783988
  H      -0.566865     -3.988622      7.132805
  H      -0.598131     -4.153075      5.379538
  H       1.664035     -5.135538      5.389660
  H       1.624991     -4.635088      8.404479
  H       1.670570     -6.222534      7.629917
  H       3.961235     -5.519325      8.351722
  H       3.868951     -5.706206      6.597964
  H       5.087338     -3.613080      7.153707
  H       3.723962     -3.050911      8.128133
  H       3.651593     -1.974327      5.886591
  H       3.671377     -3.557383      5.100815
  H       1.341343     -2.668879      5.195680
  H       1.452993     -2.514183      6.950427
  N      -3.171195     -2.938411      4.963121
  H      -2.914802     -2.267462      5.684666
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.065970645102
  N      -3.331800     -3.222394      2.020873
  C      -3.605388     -3.996497      0.809880
  C      -3.188796     -5.440339      0.979366
  N      -3.745240     -5.972312      2.231982
  C      -5.176300     -6.308977      2.129319
  C      -5.818222     -6.117689      3.491654
  N      -5.484967     -4.783654      3.994349
  Mo     -3.592107     -4.169944      3.812095
  N      -2.443341     -5.654748      4.605939
  C      -1.829688     -6.500884      3.603368
  C      -2.933309     -7.097413      2.740700
  H      -1.220895     -7.306104      4.045281
  H      -1.134828     -5.922314      2.962145
  H      -3.572727     -7.729327      3.371179
  H      -2.558792     -7.712468      1.900044
  H      -6.905478     -6.255342      3.380138
  H      -5.478818     -6.905573      4.192155
  H      -5.644380     -5.610892      1.421860
  H      -5.313020     -7.336549      1.741393
  H      -3.052683     -3.604109     -0.058308
  H      -4.677846     -3.940284      0.530142
  H      -2.093467     -5.489674      1.053749
  H      -3.503004     -6.057690      0.114882
  C      -3.728824     -1.174949      0.667424
  C      -2.803074     -1.863029      1.697409
  C      -2.747058     -0.931380      2.907649
  C      -1.372936     -1.986655      1.098619
  C      -0.359928     -2.674306      2.010566
  C       0.901409     -3.186876      1.308619
  C       0.642087     -4.369164      0.369165
  C       1.892692     -4.703289     -0.467431
  C       3.200205     -4.421980      0.302906
  C       2.991869     -4.612552      1.805496
  C       1.963467     -3.602137      2.350425
  C      -6.203834     -2.773226      5.287252
  C      -6.641672     -4.068641      4.603510
  C      -7.312382     -4.950751      5.676446
  C      -7.680985     -3.723610      3.499453
  C      -7.171666     -2.738346      2.446496
  C      -8.005709     -2.656949      1.159464
  C      -9.490714     -2.364819      1.399018
  C     -10.207531     -2.014203      0.080042
  C      -9.620873     -2.781445     -1.125181
  C      -9.040205     -4.124966     -0.682178
  C      -7.851969     -3.916360      0.274799
  C      -3.179960     -5.294924      6.956031
  C      -2.308319     -6.124094      6.007589
  C      -2.777548     -7.588832      6.150588
  C      -0.820478     -6.035628      6.447027
  C      -0.218858     -4.634481      6.354501
  C       1.310071     -4.594801      6.303689
  C       1.981380     -5.247157      7.519663
  C       3.509040     -5.187540      7.430354
  C       4.009390     -3.753240      7.240869
  C       3.342646     -3.091869      6.031666
  C       1.818273     -3.156462      6.138548
  H      -4.754747     -1.124211      1.061224
  H      -3.755732     -1.694706     -0.299637
  H      -3.382368     -0.148779      0.478266
  H      -2.413029      0.061347      2.571511
  H      -2.054482     -1.293813      3.673843
  H      -3.736595     -0.827697      3.372511
  H      -1.431796     -2.522652      0.137324
  H      -1.021057     -0.971798      0.845429
  H      -0.849931     -3.527504      2.514669
  H      -0.056269     -1.988038      2.818888
  H       1.316195     -2.362304      0.697398
  H      -0.212643     -4.172170     -0.295581
  H       0.351578     -5.238243      0.987432
  H       1.856342     -5.761631     -0.771875
  H       1.883021     -4.115042     -1.399083
  H       3.528527     -3.385215      0.118243
  H       4.009085     -5.068623     -0.069757
  H       2.637806     -5.641496      1.988194
  H       3.943045     -4.519355      2.351880
  H       1.447784     -4.038913      3.221383
  H       2.474476     -2.698829      2.721371
  H      -5.589236     -2.982976      6.172486
  H      -5.608319     -2.137657      4.622055
  H      -7.098364     -2.215978      5.602927
  H      -8.078675     -4.374854      6.215765
  H      -6.564670     -5.290680      6.407562
  H      -7.806042     -5.834586      5.248595
  H      -8.578236     -3.317080      3.995338
  H      -8.013253     -4.658014      3.018228
  H      -7.117603     -1.731342      2.891601
  H      -6.134178     -3.006630      2.182278
  H      -7.603154     -1.802904      0.584041
  H      -9.609413     -1.544867      2.125677
  H      -9.962105     -3.248444      1.861427
  H     -10.132381     -0.930926     -0.106100
  H     -11.282415     -2.235008      0.178094
  H     -10.390308     -2.919923     -1.899716
  H      -8.818665     -2.186984     -1.594204
  H      -9.830682     -4.705686     -0.176660
  H      -8.729431     -4.726979     -1.549893
  H      -6.914584     -3.825729     -0.299231
  H      -7.735057     -4.809946      0.909238
  H      -3.203085     -5.777323      7.944539
  H      -2.810244     -4.271257      7.074471
  H      -4.208564     -5.230914      6.574217
  H      -2.221826     -8.277372      5.498761
  H      -2.632310     -7.931481      7.186214
  H      -3.848152     -7.671628      5.910293
  H      -0.730669     -6.433200      7.471915
  H      -0.234606     -6.723934      5.811487
  H      -0.560279     -4.016654      7.204014
  H      -0.618872     -4.150126      5.448174
  H       1.628134     -5.165094      5.406799
  H       1.644540     -4.718287      8.431528
  H       1.649526     -6.291754      7.627041
  H       3.963704     -5.639447      8.326513
  H       3.840931     -5.799237      6.571641
  H       5.106012     -3.738177      7.136030
  H       3.773613     -3.165417      8.146681
  H       3.679419     -2.047899      5.927742
  H       3.659143     -3.615397      5.111264
  H       1.345884     -2.693074      5.257550
  H       1.487453     -2.565683      7.013495
  N      -3.142011     -2.921793      4.981592
  H      -2.870138     -2.262027      5.708204
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.066572804860
  N      -3.314625     -3.244520      2.009332
  C      -3.597199     -4.028290      0.802137
  C      -3.182302     -5.473082      0.978621
  N      -3.742324     -6.000741      2.233084
  C      -5.176186     -6.333140      2.131821
  C      -5.820221     -6.122896      3.492328
  N      -5.485542     -4.780590      3.982264
  Mo     -3.584340     -4.176131      3.807625
  N      -2.466645     -5.678181      4.617496
  C      -1.837079     -6.531063      3.624511
  C      -2.932848     -7.126459      2.748197
  H      -1.239366     -7.336954      4.079249
  H      -1.129000     -5.959294      2.992016
  H      -3.576375     -7.760723      3.372712
  H      -2.547725     -7.740435      1.912004
  H      -6.906861     -6.263837      3.381328
  H      -5.478494     -6.902212      4.201215
  H      -5.641414     -5.640647      1.417025
  H      -5.318978     -7.363908      1.755840
  H      -3.051650     -3.644577     -0.073776
  H      -4.671317     -3.973895      0.530546
  H      -2.087206     -5.520693      1.057243
  H      -3.492447     -6.091348      0.113525
  C      -3.721594     -1.204578      0.640798
  C      -2.793575     -1.884042      1.674121
  C      -2.747301     -0.945749      2.880958
  C      -1.358802     -2.000800      1.082711
  C      -0.342137     -2.664818      2.010163
  C       0.935408     -3.161892      1.324750
  C       0.703726     -4.354136      0.389890
  C       1.969509     -4.679442     -0.428356
  C       3.263286     -4.374930      0.356883
  C       3.037491     -4.558622      1.858232
  C       1.989756     -3.556354      2.382862
  C      -6.203914     -2.766653      5.269476
  C      -6.643796     -4.063842      4.588465
  C      -7.313639     -4.941133      5.664700
  C      -7.688233     -3.719751      3.487393
  C      -7.187931     -2.733245      2.430189
  C      -8.037030     -2.647314      1.152553
  C      -9.518439     -2.352332      1.413037
  C     -10.251971     -1.994158      0.104458
  C      -9.679983     -2.755561     -1.111999
  C      -9.099274     -4.104120     -0.682967
  C      -7.899662     -3.905420      0.262987
  C      -3.188523     -5.279200      6.963508
  C      -2.320885     -6.124992      6.024481
  C      -2.797850     -7.586630      6.191038
  C      -0.833366     -6.035687      6.461546
  C      -0.232848     -4.631780      6.376199
  C       1.295393     -4.596742      6.290683
  C       1.988770     -5.272383      7.481879
  C       3.515109     -5.221167      7.360211
  C       4.020611     -3.786453      7.183798
  C       3.331722     -3.100353      6.000662
  C       1.808617     -3.157973      6.138955
  H      -4.746872     -1.151779      1.036456
  H      -3.750342     -1.731910     -0.322118
  H      -3.374454     -0.179899      0.444547
  H      -2.412298      0.045838      2.541646
  H      -2.059466     -1.303434      3.653861
  H      -3.741030     -0.841683      3.337023
  H      -1.407862     -2.554523      0.131308
  H      -1.014891     -0.986999      0.814851
  H      -0.821657     -3.521570      2.517062
  H      -0.057715     -1.964373      2.813573
  H       1.344903     -2.334043      0.714546
  H      -0.143307     -4.170174     -0.288277
  H       0.414845     -5.222340      1.010073
  H       1.950867     -5.741106     -0.723013
  H       1.964554     -4.099136     -1.365066
  H       3.580704     -3.335223      0.169552
  H       4.084749     -5.014977      0.000249
  H       2.693900     -5.590817      2.042751
  H       3.980943     -4.448624      2.414940
  H       1.468462     -3.992848      3.250962
  H       2.485940     -2.643895      2.752024
  H      -5.560555     -2.974124      6.134557
  H      -5.639142     -2.118146      4.589730
  H      -7.097186     -2.224609      5.614800
  H      -8.091616     -4.367451      6.189505
  H      -6.568882     -5.264923      6.406349
  H      -7.791990     -5.835787      5.241368
  H      -8.584016     -3.315241      3.987430
  H      -8.019029     -4.654848      3.006216
  H      -7.129882     -1.726783      2.876116
  H      -6.154061     -3.003492      2.154669
  H      -7.639878     -1.792543      0.574577
  H      -9.623921     -1.533484      2.143182
  H      -9.986025     -3.236501      1.878134
  H     -10.178466     -0.909875     -0.076806
  H     -11.325530     -2.216277      0.214425
  H     -10.458982     -2.888826     -1.878061
  H      -8.881169     -2.160720     -1.586255
  H      -9.886628     -4.685115     -0.172903
  H      -8.798973     -4.700408     -1.558443
  H      -6.967943     -3.818896     -0.320904
  H      -7.783223     -4.801306      0.894248
  H      -3.165276     -5.718475      7.972021
  H      -2.846012     -4.241244      7.025514
  H      -4.229669     -5.265665      6.610860
  H      -2.241581     -8.290304      5.555515
  H      -2.660700     -7.910364      7.233947
  H      -3.867266     -7.667999      5.944414
  H      -0.741751     -6.440140      7.483357
  H      -0.246464     -6.716574      5.819016
  H      -0.553249     -4.026995      7.242997
  H      -0.651178     -4.134659      5.485211
  H       1.589510     -5.153532      5.377249
  H       1.675315     -4.757137      8.409574
  H       1.653535     -6.317348      7.577212
  H       3.985165     -5.688168      8.240841
  H       3.824847     -5.821645      6.485604
  H       5.114606     -3.778407      7.051567
  H       3.811456     -3.212673      8.104973
  H       3.671679     -2.055935      5.910311
  H       3.626826     -3.608498      5.065012
  H       1.321979     -2.679281      5.273522
  H       1.500988     -2.578984      7.029895
  N      -3.122786     -2.920921      4.965555
  H      -2.848402     -2.264198      5.694327
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.066877203911
  N      -3.317015     -3.216454      2.037646
  C      -3.614222     -3.990714      0.826157
  C      -3.193861     -5.436152      0.983417
  N      -3.744926     -5.980445      2.234382
  C      -5.178737     -6.314267      2.139855
  C      -5.816511     -6.107894      3.504333
  N      -5.485307     -4.764262      3.998484
  Mo     -3.579430     -4.162233      3.828886
  N      -2.483829     -5.690233      4.625120
  C      -1.840918     -6.527008      3.623092
  C      -2.929894     -7.110116      2.730769
  H      -1.249390     -7.341157      4.070519
  H      -1.127399     -5.945650      3.006197
  H      -3.571088     -7.760966      3.340928
  H      -2.536052     -7.704885      1.885292
  H      -6.902656     -6.254171      3.396916
  H      -5.465262     -6.885873      4.209860
  H      -5.647759     -5.620180      1.428937
  H      -5.323656     -7.344154      1.763408
  H      -3.080498     -3.598742     -0.053390
  H      -4.692080     -3.934660      0.571476
  H      -2.098143     -5.479048      1.059094
  H      -3.503783     -6.044009      0.111126
  C      -3.724734     -1.164671      0.685764
  C      -2.791751     -1.857350      1.704347
  C      -2.723226     -0.925042      2.915711
  C      -1.365545     -1.987484      1.096085
  C      -0.341393     -2.645321      2.021288
  C       0.921524     -3.169321      1.328541
  C       0.662979     -4.381020      0.426042
  C       1.913901     -4.743887     -0.399856
  C       3.221754     -4.435945      0.360712
  C       3.013400     -4.579870      1.869302
  C       1.986267     -3.550061      2.381744
  C      -6.212417     -2.751214      5.276750
  C      -6.648199     -4.049863      4.594920
  C      -7.326865     -4.923717      5.668110
  C      -7.683953     -3.711707      3.484807
  C      -7.179147     -2.727305      2.427427
  C      -8.014431     -2.657004      1.139555
  C      -9.502364     -2.378547      1.382517
  C     -10.225494     -2.033463      0.064157
  C      -9.627440     -2.788630     -1.143801
  C      -9.036855     -4.130328     -0.705572
  C      -7.852522     -3.917256      0.257333
  C      -3.182707     -5.307930      6.977297
  C      -2.318102     -6.143131      6.025930
  C      -2.786167     -7.608743      6.185499
  C      -0.829010     -6.046999      6.453437
  C      -0.245193     -4.633068      6.398630
  C       1.280162     -4.581588      6.276187
  C       2.006095     -5.289880      7.428417
  C       3.529233     -5.222102      7.274522
  C       4.019387     -3.777758      7.134672
  C       3.298047     -3.058536      5.990924
  C       1.778455     -3.134325      6.160048
  H      -4.743490     -1.098939      1.095817
  H      -3.774183     -1.689713     -0.277352
  H      -3.365060     -0.144687      0.487804
  H      -2.378130      0.063701      2.577822
  H      -2.034074     -1.295139      3.681141
  H      -3.712305     -0.810844      3.379289
  H      -1.431376     -2.557655      0.155461
  H      -1.018222     -0.980479      0.808303
  H      -0.821985     -3.488007      2.549350
  H      -0.039062     -1.931875      2.806339
  H       1.329329     -2.359366      0.693939
  H      -0.189659     -4.201398     -0.246301
  H       0.370708     -5.229566      1.071127
  H       1.878491     -5.812859     -0.664708
  H       1.903775     -4.188455     -1.351360
  H       3.549539     -3.405351      0.143922
  H       4.029876     -5.096115      0.010389
  H       2.658536     -5.602429      2.083240
  H       3.965883     -4.467755      2.409904
  H       1.472055     -3.956180      3.268596
  H       2.500638     -2.635212      2.718233
  H      -5.552246     -2.957374      6.128974
  H      -5.668255     -2.092041      4.590394
  H      -7.106380     -2.221958      5.639948
  H      -8.122644     -4.353675      6.169566
  H      -6.592747     -5.228862      6.428041
  H      -7.783969     -5.829997      5.246596
  H      -8.585719     -3.310028      3.976043
  H      -8.003412     -4.650170      3.002593
  H      -7.136105     -1.717348      2.866873
  H      -6.140344     -2.991737      2.165774
  H      -7.620853     -1.799907      0.562735
  H      -9.624670     -1.557620      2.107599
  H      -9.964451     -3.266788      1.844912
  H     -10.165843     -0.948591     -0.118101
  H     -11.296542     -2.272610      0.161313
  H     -10.394752     -2.933013     -1.919539
  H      -8.829385     -2.184746     -1.607461
  H      -9.824511     -4.720176     -0.206528
  H      -8.716606     -4.721875     -1.577087
  H      -6.913918     -3.824781     -0.314228
  H      -7.738313     -4.809314      0.894366
  H      -3.105700     -5.722213      7.993863
  H      -2.876020     -4.257763      7.001822
  H      -4.235449     -5.342998      6.662209
  H      -2.221520     -8.306646      5.550938
  H      -2.652877     -7.934215      7.228535
  H      -3.853179     -7.695593      5.931245
  H      -0.726861     -6.475274      7.464288
  H      -0.237668     -6.702521      5.789599
  H      -0.548667     -4.061270      7.293239
  H      -0.689324     -4.112157      5.533909
  H       1.554532     -5.105932      5.337747
  H       1.710047     -4.808047      8.379249
  H       1.681936     -6.340539      7.494967
  H       4.021502     -5.711924      8.130228
  H       3.824157     -5.791232      6.374490
  H       5.109590     -3.757313      6.975215
  H       3.828592     -3.237160      8.079357
  H       3.625863     -2.008105      5.930927
  H       3.577474     -3.531239      5.032531
  H       1.270923     -2.633672      5.319282
  H       1.486474     -2.586553      7.075400
  N      -3.111748     -2.917644      4.991386
  H      -2.840022     -2.270602      5.729871
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067049781234
  N      -3.308326     -3.218966      2.041411
  C      -3.612236     -3.994448      0.832566
  C      -3.196095     -5.440475      0.990162
  N      -3.747484     -5.981685      2.241828
  C      -5.182258     -6.311013      2.151047
  C      -5.816485     -6.095556      3.515321
  N      -5.485652     -4.749033      4.002255
  Mo     -3.574262     -4.162280      3.832503
  N      -2.501950     -5.703062      4.639423
  C      -1.851933     -6.537081      3.638985
  C      -2.935660     -7.113424      2.737481
  H      -1.268963     -7.357278      4.086684
  H      -1.132326     -5.954508      3.030750
  H      -3.580534     -7.767732      3.340054
  H      -2.535925     -7.702968      1.891191
  H      -6.902715     -6.243508      3.411449
  H      -5.460355     -6.867480      4.225063
  H      -5.649202     -5.619889      1.435867
  H      -5.330737     -7.343138      1.782345
  H      -3.080762     -3.604692     -0.049395
  H      -4.691231     -3.934183      0.585037
  H      -2.100637     -5.485786      1.067542
  H      -3.507218     -6.048418      0.118355
  C      -3.721222     -1.171730      0.685687
  C      -2.786968     -1.859127      1.705918
  C      -2.723777     -0.925024      2.916051
  C      -1.359619     -1.981861      1.098159
  C      -0.328585     -2.625995      2.025555
  C       0.940418     -3.136935      1.333826
  C       0.696113     -4.350178      0.429692
  C       1.952839     -4.700561     -0.392824
  C       3.255755     -4.380637      0.371169
  C       3.044600     -4.527414      1.879202
  C       2.007806     -3.506213      2.388527
  C      -6.202821     -2.723324      5.257692
  C      -6.645939     -4.027111      4.590378
  C      -7.326557     -4.885599      5.675331
  C      -7.682991     -3.697934      3.479429
  C      -7.176987     -2.733096      2.404992
  C      -8.022112     -2.673760      1.122911
  C      -9.505009     -2.376080      1.374229
  C     -10.235639     -2.041897      0.057137
  C      -9.653236     -2.817334     -1.145354
  C      -9.074243     -4.160037     -0.694765
  C      -7.881439     -3.948264      0.258238
  C      -3.191564     -5.315159      6.992342
  C      -2.333682     -6.154912      6.039203
  C      -2.806966     -7.618070      6.198963
  C      -0.843416     -6.065159      6.464294
  C      -0.251089     -4.654545      6.400630
  C       1.273644     -4.614114      6.268850
  C       2.000988     -5.310428      7.427088
  C       3.523903     -5.253094      7.266413
  C       4.020989     -3.813418      7.104125
  C       3.298454     -3.106564      5.953362
  C       1.779201     -3.171866      6.129032
  H      -4.740302     -1.107415      1.094847
  H      -3.768933     -1.698869     -0.276191
  H      -3.363342     -0.151479      0.486222
  H      -2.378603      0.063595      2.578064
  H      -2.037519     -1.293182      3.684720
  H      -3.715062     -0.811820      3.375032
  H      -1.421742     -2.558737      0.161369
  H      -1.020874     -0.973707      0.804714
  H      -0.801185     -3.472973      2.554185
  H      -0.033631     -1.907567      2.808640
  H       1.339383     -2.322283      0.699729
  H      -0.155821     -4.177542     -0.245332
  H       0.410587     -5.202013      1.073135
  H       1.928695     -5.769913     -0.656939
  H       1.939759     -4.145282     -1.344236
  H       3.574223     -3.346839      0.156261
  H       4.070701     -5.033287      0.022883
  H       2.697070     -5.552802      2.091091
  H       3.994543     -4.407329      2.422387
  H       1.496507     -3.915566      3.275086
  H       2.514068     -2.586610      2.723720
  H      -5.535312     -2.924908      6.104983
  H      -5.664288     -2.070533      4.560816
  H      -7.092441     -2.189712      5.624848
  H      -8.126777     -4.309408      6.162304
  H      -6.594950     -5.174556      6.443973
  H      -7.778133     -5.800968      5.268444
  H      -8.579608     -3.283096      3.968965
  H      -8.009780     -4.641424      3.012408
  H      -7.122986     -1.717096      2.828889
  H      -6.142577     -3.010736      2.140268
  H      -7.624833     -1.829273      0.530274
  H      -9.612261     -1.543801      2.088442
  H      -9.972158     -3.253182      1.852277
  H     -10.168712     -0.960053     -0.139371
  H     -11.307534     -2.271825      0.165437
  H     -10.426924     -2.963058     -1.914334
  H      -8.851558     -2.227633     -1.620619
  H      -9.865008     -4.735216     -0.183921
  H      -8.765433     -4.764571     -1.561334
  H      -6.945771     -3.876515     -0.320754
  H      -7.775336     -4.832178      0.907748
  H      -3.097848     -5.715724      8.013012
  H      -2.890708     -4.263447      6.997969
  H      -4.248197     -5.361136      6.692198
  H      -2.236644     -8.319019      5.573031
  H      -2.686296     -7.939903      7.244673
  H      -3.870917     -7.702644      5.932259
  H      -0.744425     -6.487925      7.477745
  H      -0.255770     -6.726934      5.803834
  H      -0.544884     -4.077982      7.295286
  H      -0.696181     -4.134344      5.535878
  H       1.538596     -5.153620      5.336564
  H       1.711948     -4.813163      8.372034
  H       1.671688     -6.358215      7.509076
  H       4.016258     -5.732768      8.127625
  H       3.812461     -5.836239      6.373432
  H       5.110330     -3.801237      6.938911
  H       3.836936     -3.258835      8.041852
  H       3.630468     -2.058540      5.878243
  H       3.571310     -3.593906      5.000514
  H       1.272399     -2.681493      5.281893
  H       1.493283     -2.608904      7.036922
  N      -3.108780     -2.913921      4.992203
  H      -2.846118     -2.262576      5.730297
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067167388022
  N      -3.286103     -3.211313      2.041919
  C      -3.592387     -3.979957      0.830639
  C      -3.177629     -5.426274      0.979589
  N      -3.727889     -5.973855      2.228087
  C      -5.162717     -6.301725      2.140623
  C      -5.790860     -6.089550      3.507400
  N      -5.467102     -4.742130      3.992043
  Mo     -3.553656     -4.163864      3.826286
  N      -2.503580     -5.719854      4.636093
  C      -1.841812     -6.540146      3.633077
  C      -2.915900     -7.107922      2.716686
  H      -1.264220     -7.366842      4.075915
  H      -1.118130     -5.948494      3.038414
  H      -3.562775     -7.772797      3.305098
  H      -2.506965     -7.684317      1.865576
  H      -6.877001     -6.244133      3.410854
  H      -5.423104     -6.857135      4.216008
  H      -5.631228     -5.610646      1.426486
  H      -5.311350     -7.334314      1.772755
  H      -3.061358     -3.584952     -0.049297
  H      -4.672044     -3.915639      0.587651
  H      -2.082242     -5.472681      1.057964
  H      -3.488877     -6.029953      0.104717
  C      -3.688613     -1.149243      0.703825
  C      -2.757737     -1.852207      1.716883
  C      -2.686315     -0.931102      2.935542
  C      -1.332821     -1.979323      1.105864
  C      -0.307029     -2.643279      2.024399
  C       0.954468     -3.160150      1.323960
  C       0.694051     -4.355808      0.401542
  C       1.946133     -4.710919     -0.425729
  C       3.253272     -4.421200      0.342597
  C       3.039328     -4.586934      1.848180
  C       2.018804     -3.557216      2.371544
  C      -6.180908     -2.711004      5.234325
  C      -6.625771     -4.019537      4.577865
  C      -7.298872     -4.872446      5.672593
  C      -7.671282     -3.698986      3.472594
  C      -7.175487     -2.743006      2.386254
  C      -8.040406     -2.683352      1.117514
  C      -9.515933     -2.369216      1.390433
  C     -10.263622     -2.033447      0.083509
  C      -9.705017     -2.815922     -1.125122
  C      -9.133630     -4.163666     -0.680378
  C      -7.926775     -3.962993      0.257256
  C      -3.201059     -5.349301      6.987175
  C      -2.335164     -6.178209      6.032899
  C      -2.795881     -7.645676      6.181598
  C      -0.846691     -6.076785      6.463722
  C      -0.270101     -4.659196      6.411196
  C       1.254557     -4.598443      6.287207
  C       1.984501     -5.285042      7.448974
  C       3.507407     -5.204139      7.300594
  C       3.983513     -3.757076      7.142823
  C       3.259126     -3.060687      5.987067
  C       1.739959     -3.149595      6.149683
  H      -4.707172     -1.082280      1.113571
  H      -3.739920     -1.665888     -0.263295
  H      -3.324519     -0.129322      0.514467
  H      -2.330001      0.056924      2.608131
  H      -2.005953     -1.314179      3.702131
  H      -3.677238     -0.811998      3.393714
  H      -1.401606     -2.545725      0.163277
  H      -0.986648     -0.970793      0.822738
  H      -0.788976     -3.491900      2.542889
  H      -0.002622     -1.938093      2.815634
  H       1.361612     -2.341333      0.700454
  H      -0.154999     -4.161290     -0.271012
  H       0.396666     -5.213402      1.031727
  H       1.907288     -5.775861     -0.705127
  H       1.940946     -4.141826     -1.368892
  H       3.586524     -3.388943      0.143420
  H       4.058781     -5.080005     -0.015540
  H       2.674786     -5.609444      2.044346
  H       3.990339     -4.490332      2.393929
  H       1.503781     -3.969552      3.254290
  H       2.539184     -2.649458      2.716931
  H      -5.506783     -2.907682      6.077115
  H      -5.648654     -2.061120      4.529851
  H      -7.068150     -2.176355      5.605298
  H      -8.105618     -4.298497      6.151150
  H      -6.565008     -5.144001      6.445338
  H      -7.740354     -5.797554      5.277219
  H      -8.562562     -3.279118      3.967465
  H      -8.003722     -4.645778      3.016982
  H      -7.108980     -1.725139      2.803780
  H      -6.147015     -3.028189      2.107886
  H      -7.644535     -1.845874      0.513971
  H      -9.603704     -1.533321      2.102846
  H      -9.984161     -3.239716      1.879300
  H     -10.192561     -0.952687     -0.116934
  H     -11.335196     -2.256042      0.208296
  H     -10.489796     -2.954489     -1.883948
  H      -8.903534     -2.234970     -1.611274
  H      -9.923533     -4.730287     -0.158897
  H      -8.841811     -4.772154     -1.549902
  H      -6.997393     -3.906804     -0.333328
  H      -7.824648     -4.845154      0.909507
  H      -3.097094     -5.743318      8.009130
  H      -2.914449     -4.293582      6.984582
  H      -4.258633     -5.410345      6.693215
  H      -2.205556     -8.338585      5.565540
  H      -2.692618     -7.968589      7.228786
  H      -3.853128     -7.740500      5.893201
  H      -0.749398     -6.503168      7.475838
  H      -0.248588     -6.729087      5.803598
  H      -0.574345     -4.092694      7.308805
  H      -0.717458     -4.137751      5.548375
  H       1.531172     -5.134803      5.356369
  H       1.680967     -4.792413      8.391871
  H       1.670329     -6.337498      7.528089
  H       3.999791     -5.676984      8.165345
  H       3.812238     -5.781810      6.409464
  H       5.073628     -3.727611      6.986290
  H       3.782785     -3.206242      8.079253
  H       3.574696     -2.007481      5.915342
  H       3.546666     -3.542724      5.035840
  H       1.233652     -2.667329      5.297952
  H       1.437081     -2.590220      7.054322
  N      -3.093315     -2.917991      4.991734
  H      -2.845087     -2.263924      5.732572
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067259572100
  N      -3.293495     -3.191265      2.054175
  C      -3.606387     -3.953931      0.841906
  C      -3.191829     -5.400703      0.982312
  N      -3.736917     -5.953469      2.230174
  C      -5.172871     -6.276709      2.150968
  C      -5.789710     -6.069699      3.523149
  N      -5.465661     -4.723624      4.005563
  Mo     -3.552423     -4.152258      3.834233
  N      -2.514809     -5.718703      4.639605
  C      -1.852608     -6.530393      3.631398
  C      -2.925499     -7.091338      2.710478
  H      -1.275198     -7.360640      4.067815
  H      -1.129548     -5.933491      3.040796
  H      -3.572052     -7.761872      3.292456
  H      -2.516186     -7.660105      1.854318
  H      -6.876616     -6.226165      3.436706
  H      -5.413061     -6.837061      4.227393
  H      -5.644888     -5.582470      1.442233
  H      -5.325804     -7.307982      1.780700
  H      -3.079795     -3.554349     -0.038577
  H      -4.687634     -3.887808      0.605282
  H      -2.096108     -5.448434      1.055506
  H      -3.507644     -6.000627      0.106407
  C      -3.696819     -1.125969      0.722738
  C      -2.764457     -1.831534      1.733093
  C      -2.690495     -0.913205      2.952816
  C      -1.340889     -1.958282      1.119162
  C      -0.313228     -2.621420      2.035218
  C       0.945975     -3.139450      1.331478
  C       0.683968     -4.337232      0.412192
  C       1.933823     -4.693151     -0.417802
  C       3.242954     -4.401385      0.345790
  C       3.032852     -4.564009      1.852051
  C       2.014683     -3.532610      2.375750
  C      -6.180765     -2.674316      5.217366
  C      -6.623363     -3.993206      4.580682
  C      -7.296526     -4.832491      5.686138
  C      -7.668343     -3.690663      3.470018
  C      -7.172880     -2.750124      2.370632
  C      -8.035219     -2.711789      1.099612
  C      -9.511661     -2.395032      1.363725
  C     -10.256265     -2.080818      0.049864
  C      -9.691967     -2.879061     -1.145322
  C      -9.120588     -4.219615     -0.679733
  C      -7.918084     -4.004793      0.260417
  C      -3.195315     -5.341537      6.991535
  C      -2.339726     -6.177829      6.035286
  C      -2.808767     -7.642182      6.186828
  C      -0.847714     -6.086784      6.459512
  C      -0.258314     -4.674912      6.403864
  C       1.266768     -4.627731      6.278643
  C       1.990756     -5.316894      7.442437
  C       3.514083     -5.249555      7.294921
  C       4.002509     -3.807304      7.132889
  C       3.285026     -3.108417      5.974633
  C       1.765044     -3.183793      6.135541
  H      -4.715363     -1.061463      1.132996
  H      -3.747761     -1.639046     -0.246288
  H      -3.334555     -0.104836      0.536434
  H      -2.332169      0.074572      2.627146
  H      -2.010774     -1.299044      3.718578
  H      -3.680840     -0.792433      3.411852
  H      -1.411254     -2.523967      0.176449
  H      -0.996430     -0.949249      0.835677
  H      -0.794457     -3.469349      2.556048
  H      -0.006091     -1.916464      2.825584
  H       1.350115     -2.321655      0.704536
  H      -0.166922     -4.145023     -0.258370
  H       0.388560     -5.193924      1.044739
  H       1.894653     -5.758635     -0.695144
  H       1.925524     -4.126141     -1.362196
  H       3.575018     -3.369290      0.143629
  H       4.047908     -5.060025     -0.013771
  H       2.667553     -5.585712      2.051165
  H       3.984953     -4.467787      2.395864
  H       1.503714     -3.941217      3.262675
  H       2.536372     -2.623485      2.715534
  H      -5.511794     -2.857455      6.067025
  H      -5.643186     -2.037420      4.504946
  H      -7.068925     -2.131559      5.573940
  H      -8.108816     -4.256079      6.152177
  H      -6.564278     -5.087322      6.465819
  H      -7.730724     -5.766380      5.303351
  H      -8.560688     -3.264846      3.957758
  H      -7.999321     -4.644593      3.028673
  H      -7.108286     -1.726014      2.772829
  H      -6.143296     -3.036783      2.098190
  H      -7.638743     -1.883679      0.483546
  H      -9.602659     -1.548719      2.063305
  H      -9.980123     -3.258401      1.864988
  H     -10.188598     -1.002888     -0.166355
  H     -11.327488     -2.305059      0.174820
  H     -10.473272     -3.028517     -1.905627
  H      -8.889240     -2.303858     -1.636366
  H      -9.911983     -4.780195     -0.153958
  H      -8.824455     -4.839954     -1.539329
  H      -6.985401     -3.959426     -0.325987
  H      -7.819898     -4.876591      0.927097
  H      -3.088893     -5.731855      8.014356
  H      -2.902082     -4.287350      6.981905
  H      -4.255093     -5.395786      6.704222
  H      -2.219484     -8.339786      5.575158
  H      -2.711761     -7.963136      7.235087
  H      -3.865299     -7.732096      5.894235
  H      -0.750233     -6.512094      7.472160
  H      -0.257696     -6.746372      5.799358
  H      -0.556168     -4.105029      7.301529
  H      -0.702210     -4.149400      5.541994
  H       1.538235     -5.170412      5.349763
  H       1.691097     -4.818256      8.383509
  H       1.667003     -6.366109      7.525671
  H       4.001964     -5.724521      8.161007
  H       3.814609     -5.832405      6.405614
  H       5.092987     -3.787060      6.977844
  H       3.805192     -3.251734      8.067320
  H       3.609843     -2.058298      5.899249
  H       3.568871     -3.595950      5.025117
  H       1.263776     -2.699957      5.281937
  H       1.465138     -2.618080      7.037356
  N      -3.087411     -2.913289      5.004873
  H      -2.846325     -2.258802      5.747774
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067327538583
  N      -3.300561     -3.199568      2.049892
  C      -3.611827     -3.964388      0.838590
  C      -3.194545     -5.410308      0.980837
  N      -3.738362     -5.962634      2.229325
  C      -5.175208     -6.284268      2.153753
  C      -5.787130     -6.077242      3.528458
  N      -5.462914     -4.730471      4.006964
  Mo     -3.552103     -4.158474      3.831820
  N      -2.519604     -5.726497      4.639933
  C      -1.855384     -6.536674      3.633128
  C      -2.926488     -7.100003      2.711061
  H      -1.275722     -7.364906      4.070964
  H      -1.133224     -5.939015      3.041696
  H      -3.572476     -7.771735      3.292184
  H      -2.515992     -7.668462      1.855331
  H      -6.874107     -6.236432      3.448969
  H      -5.405099     -6.843730      4.230664
  H      -5.649463     -5.590175      1.446749
  H      -5.329966     -7.315297      1.783157
  H      -3.086531     -3.564585     -0.042543
  H      -4.693213     -3.901986      0.600456
  H      -2.098629     -5.456503      1.052462
  H      -3.510219     -6.011624      0.105747
  C      -3.708664     -1.140985      0.711740
  C      -2.773779     -1.839447      1.725045
  C      -2.702253     -0.914830      2.939930
  C      -1.349679     -1.965823      1.111942
  C      -0.320827     -2.619210      2.033273
  C       0.941947     -3.137358      1.336019
  C       0.687523     -4.343912      0.425929
  C       1.940593     -4.700517     -0.398791
  C       3.246829     -4.396380      0.364874
  C       3.034218     -4.548105      1.871776
  C       2.010741     -3.516915      2.385278
  C      -6.172774     -2.674279      5.209998
  C      -6.618792     -3.995346      4.580788
  C      -7.290984     -4.830050      5.690146
  C      -7.665384     -3.693188      3.470883
  C      -7.172051     -2.746871      2.375468
  C      -8.032926     -2.703654      1.103837
  C      -9.509663     -2.387738      1.366865
  C     -10.251833     -2.067671      0.053057
  C      -9.684545     -2.859587     -1.144791
  C      -9.114647     -4.202650     -0.684842
  C      -7.914899     -3.993576      0.260233
  C      -3.195601     -5.346430      6.993246
  C      -2.339270     -6.180972      6.036505
  C      -2.802296     -7.647302      6.189576
  C      -0.846258     -6.086572      6.455817
  C      -0.259852     -4.673971      6.402504
  C       1.264803     -4.624151      6.272777
  C       1.993405     -5.320232      7.429746
  C       3.515924     -5.251431      7.276653
  C       4.003237     -3.808092      7.121907
  C       3.281104     -3.101942      5.971120
  C       1.761767     -3.178934      6.137306
  H      -4.727904     -1.080367      1.121173
  H      -3.756211     -1.657102     -0.255988
  H      -3.351849     -0.118462      0.522291
  H      -2.346088      0.072102      2.609165
  H      -2.021663     -1.294970      3.707795
  H      -3.692714     -0.793227      3.398731
  H      -1.417406     -2.536734      0.172150
  H      -1.008472     -0.957304      0.822385
  H      -0.799024     -3.465082      2.560134
  H      -0.017752     -1.908076      2.819822
  H       1.344041     -2.322826      0.703417
  H      -0.162925     -4.161353     -0.247843
  H       0.394147     -5.196957      1.064564
  H       1.906733     -5.768247     -0.668423
  H       1.931445     -4.141069     -1.347788
  H       3.574214     -3.364233      0.155019
  H       4.055960     -5.053412      0.011634
  H       2.672511     -5.569727      2.078326
  H       3.984542     -4.444454      2.417478
  H       1.500603     -3.919707      3.275708
  H       2.527606     -2.602242      2.717917
  H      -5.507418     -2.853307      6.063466
  H      -5.629702     -2.045103      4.494615
  H      -7.059728     -2.124740      5.559163
  H      -8.103214     -4.252755      6.155444
  H      -6.557695     -5.082230      6.469585
  H      -7.725035     -5.765201      5.309939
  H      -8.558753     -3.270765      3.959796
  H      -7.995113     -4.646327      3.026991
  H      -7.108552     -1.724697      2.782824
  H      -6.141676     -3.029116      2.101603
  H      -7.635183     -1.873398      0.491376
  H      -9.602035     -1.544751      2.070436
  H      -9.979279     -3.253027      1.863949
  H     -10.185224     -0.988572     -0.157983
  H     -11.323222     -2.293272      0.174876
  H     -10.463813     -3.004353     -1.908190
  H      -8.880602     -2.281905     -1.631178
  H      -9.907691     -4.765979     -0.164350
  H      -8.816558     -4.819024     -1.546694
  H      -6.979292     -3.948296     -0.321790
  H      -7.820974     -4.868170      0.924033
  H      -3.089040     -5.736986      8.015982
  H      -2.904364     -4.291647      6.983605
  H      -4.255430     -5.401494      6.706168
  H      -2.211233     -8.342594      5.576529
  H      -2.702282     -7.968457      7.237468
  H      -3.859057     -7.741495      5.898909
  H      -0.743396     -6.514958      7.466713
  H      -0.257740     -6.744024      5.791955
  H      -0.556248     -4.107208      7.302724
  H      -0.707695     -4.145540      5.544528
  H       1.534144     -5.160741      5.339609
  H       1.696969     -4.827790      8.375201
  H       1.669889     -6.369989      7.508315
  H       4.007833     -5.732412      8.137232
  H       3.813111     -5.828562      6.382389
  H       5.093268     -3.786121      6.963480
  H       3.809429     -3.258315      8.060654
  H       3.605889     -2.051417      5.900556
  H       3.561290     -3.583261      5.017233
  H       1.256360     -2.689326      5.289303
  H       1.464528     -2.619084      7.043794
  N      -3.082044     -2.920983      5.001048
  H      -2.846613     -2.263943      5.743605
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067387384194
  N      -3.303686     -3.194969      2.057501
  C      -3.613430     -3.957657      0.843746
  C      -3.198166     -5.405110      0.984230
  N      -3.742879     -5.959601      2.231471
  C      -5.181658     -6.275433      2.158217
  C      -5.788697     -6.070221      3.536246
  N      -5.459973     -4.724408      4.014350
  Mo     -3.549882     -4.156385      3.838214
  N      -2.530649     -5.732840      4.646154
  C      -1.864550     -6.540553      3.638981
  C      -2.933999     -7.100377      2.711804
  H      -1.285042     -7.369301      4.076347
  H      -1.140936     -5.942683      3.049192
  H      -3.581975     -7.773663      3.288939
  H      -2.522459     -7.666860      1.855465
  H      -6.875999     -6.229320      3.462961
  H      -5.403582     -6.839214      4.233947
  H      -5.655958     -5.577426      1.455413
  H      -5.341669     -7.304212      1.783406
  H      -3.086754     -3.557403     -0.036226
  H      -4.694000     -3.895396      0.601702
  H      -2.102257     -5.453462      1.054826
  H      -3.514616     -6.003784      0.107486
  C      -3.710266     -1.128223      0.729968
  C      -2.773986     -1.834393      1.736990
  C      -2.699141     -0.916408      2.957004
  C      -1.350722     -1.960657      1.121422
  C      -0.322669     -2.620902      2.038720
  C       0.940800     -3.134793      1.339822
  C       0.686196     -4.333590      0.419638
  C       1.940157     -4.685099     -0.405991
  C       3.245569     -4.389266      0.362680
  C       3.029670     -4.553400      1.867700
  C       2.007494     -3.524210      2.387844
  C      -6.166146     -2.654364      5.197099
  C      -6.614620     -3.981410      4.582637
  C      -7.285874     -4.804964      5.700363
  C      -7.662691     -3.689097      3.470702
  C      -7.171912     -2.746966      2.370431
  C      -8.029807     -2.713291      1.096659
  C      -9.507886     -2.398882      1.353696
  C     -10.246585     -2.087137      0.035804
  C      -9.672099     -2.882232     -1.156493
  C      -9.101964     -4.222519     -0.688964
  C      -7.907393     -4.008431      0.261805
  C      -3.198553     -5.350595      7.001740
  C      -2.343215     -6.183539      6.043070
  C      -2.802004     -7.651652      6.198126
  C      -0.849221     -6.087220      6.455584
  C      -0.264323     -4.674522      6.402745
  C       1.259860     -4.624623      6.267314
  C       1.993180     -5.328538      7.416897
  C       3.514839     -5.261456      7.255537
  C       4.003793     -3.818056      7.106817
  C       3.276546     -3.103679      5.964411
  C       1.758025     -3.179089      6.138884
  H      -4.728992     -1.072022      1.141248
  H      -3.758332     -1.636319     -0.242050
  H      -3.355111     -0.103681      0.548163
  H      -2.341018      0.071534      2.631201
  H      -2.018555     -1.302189      3.722248
  H      -3.688648     -0.794181      3.418062
  H      -1.420047     -2.525396      0.177897
  H      -1.007641     -0.951168      0.837044
  H      -0.800564     -3.469868      2.560536
  H      -0.020295     -1.915397      2.830749
  H       1.345562     -2.315772      0.714727
  H      -0.163018     -4.144144     -0.254120
  H       0.389633     -5.191376      1.050457
  H       1.904884     -5.750308     -0.685543
  H       1.933528     -4.117510     -1.350282
  H       3.574843     -3.355816      0.161935
  H       4.054698     -5.044030      0.005015
  H       2.665005     -5.575910      2.064982
  H       3.978934     -4.457374      2.416868
  H       1.496041     -3.932242      3.275312
  H       2.525324     -2.612585      2.727805
  H      -5.505038     -2.823393      6.056099
  H      -5.617610     -2.037236      4.475416
  H      -7.052589     -2.096652      5.534694
  H      -8.098193     -4.224464      6.161708
  H      -6.551478     -5.050371      6.480894
  H      -7.719460     -5.743303      5.327344
  H      -8.557762     -3.266746      3.956763
  H      -7.989952     -4.645616      3.032160
  H      -7.111991     -1.722682      2.773006
  H      -6.139843     -3.025664      2.098787
  H      -7.631679     -1.886306      0.480013
  H      -9.604264     -1.552551      2.052889
  H      -9.977487     -3.262232      1.854383
  H     -10.183649     -1.008675     -0.179965
  H     -11.317716     -2.315914      0.154840
  H     -10.447546     -3.030898     -1.923175
  H      -8.867290     -2.304738     -1.641842
  H      -9.896636     -4.785512     -0.170437
  H      -8.798911     -4.841977     -1.546970
  H      -6.967501     -3.968007     -0.313794
  H      -7.818562     -4.879011      0.931732
  H      -3.090611     -5.742141      8.024091
  H      -2.909215     -4.295308      6.992678
  H      -4.258634     -5.406570      6.715773
  H      -2.213081     -8.344896      5.580386
  H      -2.694905     -7.974333      7.244917
  H      -3.860373     -7.748198      5.913912
  H      -0.739787     -6.518903      7.464469
  H      -0.264203     -6.743142      5.786977
  H      -0.558120     -4.109136      7.304797
  H      -0.715857     -4.143695      5.548055
  H       1.525376     -5.155447      5.329771
  H       1.702470     -4.841583      8.367028
  H       1.667928     -6.378156      7.491497
  H       4.011343     -5.749040      8.109892
  H       3.805946     -5.833837      6.356139
  H       5.093156     -3.796735      6.943028
  H       3.816538     -3.273313      8.049958
  H       3.603497     -2.053504      5.897692
  H       3.550386     -3.579718      5.005919
  H       1.247852     -2.683001      5.297222
  H       1.466382     -2.624518      7.050486
  N      -3.067368     -2.924829      5.008708
  H      -2.839083     -2.266693      5.752757
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067430877107
  N      -3.299000     -3.195048      2.050139
  C      -3.605680     -3.958300      0.835618
  C      -3.188741     -5.405671      0.976402
  N      -3.733684     -5.961371      2.222859
  C      -5.172479     -6.277779      2.149080
  C      -5.779038     -6.072814      3.527797
  N      -5.451450     -4.725888      4.004932
  Mo     -3.541875     -4.157353      3.830755
  N      -2.530413     -5.737173      4.642144
  C      -1.858855     -6.542403      3.635704
  C      -2.924484     -7.101970      2.703609
  H      -1.279286     -7.370922      4.073006
  H      -1.134367     -5.942951      3.048504
  H      -3.573307     -7.777276      3.277524
  H      -2.509245     -7.666500      1.847907
  H      -6.865867     -6.235292      3.457101
  H      -5.390260     -6.841000      4.224387
  H      -5.646949     -5.579116      1.447100
  H      -5.332568     -7.305997      1.772972
  H      -3.078208     -3.557739     -0.043785
  H      -4.685603     -3.897788      0.591027
  H      -2.092772     -5.452803      1.047868
  H      -3.503433     -6.003878      0.098675
  C      -3.706765     -1.131866      0.719003
  C      -2.770252     -1.834382      1.728032
  C      -2.697060     -0.913795      2.946666
  C      -1.347152     -1.960963      1.112772
  C      -0.317594     -2.615916      2.032205
  C       0.944214     -3.133905      1.333646
  C       0.686397     -4.338987      0.422669
  C       1.937905     -4.696995     -0.404031
  C       3.245591     -4.396690      0.359334
  C       3.033396     -4.550321      1.865999
  C       2.013641     -3.516375      2.381523
  C      -6.156816     -2.656383      5.187426
  C      -6.606391     -3.984422      4.575661
  C      -7.271317     -4.808400      5.696474
  C      -7.660143     -3.694533      3.468305
  C      -7.177091     -2.750605      2.366030
  C      -8.044058     -2.712985      1.098441
  C      -9.519601     -2.396156      1.366987
  C     -10.266794     -2.078317      0.055183
  C      -9.700499     -2.868916     -1.144050
  C      -9.131193     -4.212817     -0.685992
  C      -7.931184     -4.006502      0.259861
  C      -3.199760     -5.351683      6.995831
  C      -2.341330     -6.184710      6.039942
  C      -2.798902     -7.653369      6.197670
  C      -0.848582     -6.085798      6.455063
  C      -0.263788     -4.673084      6.400973
  C       1.261441     -4.623910      6.276835
  C       1.986061     -5.325691      7.433431
  C       3.508960     -5.259702      7.282670
  C       3.999562     -3.816748      7.134878
  C       3.281017     -3.104590      5.985535
  C       1.761234     -3.178781      6.149564
  H      -4.725980     -1.077945      1.129158
  H      -3.752347     -1.641603     -0.252369
  H      -3.353979     -0.106690      0.536202
  H      -2.339803      0.073918      2.619054
  H      -2.016539     -1.297270      3.713068
  H      -3.686950     -0.791381      3.406823
  H      -1.416181     -2.529992      0.171753
  H      -1.005409     -0.952330      0.823750
  H      -0.793897     -3.461897      2.560176
  H      -0.014007     -1.905546      2.819440
  H       1.347469     -2.319155      0.702134
  H      -0.164762     -4.153573     -0.250005
  H       0.390921     -5.192048      1.060282
  H       1.901172     -5.764008     -0.676381
  H       1.929091     -4.135747     -1.352090
  H       3.574998     -3.364894      0.150534
  H       4.053394     -5.054459      0.004145
  H       2.668107     -5.571036      2.071266
  H       3.984127     -4.451615      2.412214
  H       1.504775     -3.917097      3.273585
  H       2.533261     -2.602577      2.712785
  H      -5.493577     -2.823476      6.045234
  H      -5.610515     -2.040434      4.463097
  H      -7.042746     -2.098569      5.526331
  H      -8.083052     -4.229781      6.161137
  H      -6.532903     -5.052382      6.473720
  H      -7.704092     -5.747601      5.324593
  H      -8.553881     -3.274516      3.958896
  H      -7.987274     -4.651461      3.030747
  H      -7.114360     -1.727247      2.770595
  H      -6.146941     -3.028587      2.086154
  H      -7.648578     -1.885585      0.480721
  H      -9.609068     -1.551851      2.069546
  H      -9.987595     -3.260062      1.868210
  H     -10.204413     -0.999034     -0.156574
  H     -11.337325     -2.306783      0.180105
  H     -10.480506     -3.012250     -1.907152
  H      -8.897155     -2.290912     -1.631120
  H      -9.924574     -4.776340     -0.166083
  H      -8.834211     -4.828841     -1.548586
  H      -6.993535     -3.968981     -0.319502
  H      -7.843825     -4.879026      0.927371
  H      -3.093114     -5.741801      8.018919
  H      -2.912498     -4.295806      6.986278
  H      -4.259024     -5.410507      6.707451
  H      -2.211040     -8.346792      5.579330
  H      -2.689176     -7.974910      7.244612
  H      -3.857841     -7.751005      5.915963
  H      -0.740881     -6.515853      7.464838
  H      -0.261972     -6.742644      5.788828
  H      -0.564304     -4.104181      7.298621
  H      -0.709118     -4.145389      5.541046
  H       1.534029     -5.156489      5.342452
  H       1.688775     -4.836918      8.380542
  H       1.659834     -6.375024      7.507673
  H       3.999317     -5.745863      8.141410
  H       3.806185     -5.833937      6.386487
  H       5.090140     -3.796190      6.979052
  H       3.805722     -3.270021      8.075495
  H       3.609192     -2.054783      5.918795
  H       3.561512     -3.582938      5.030164
  H       1.257191     -2.684193      5.303265
  H       1.463562     -2.622383      7.058013
  N      -3.057048     -2.927442      5.002336
  H      -2.839405     -2.266817      5.747592
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067475496856
  N      -3.299067     -3.198898      2.049130
  C      -3.610538     -3.961349      0.835278
  C      -3.196470     -5.409903      0.974084
  N      -3.738855     -5.965036      2.221668
  C      -5.178106     -6.279114      2.150958
  C      -5.781217     -6.071759      3.530873
  N      -5.449648     -4.724726      4.006061
  Mo     -3.538390     -4.161555      3.830005
  N      -2.534161     -5.746976      4.640457
  C      -1.863816     -6.552112      3.632225
  C      -2.930999     -7.107495      2.699798
  H      -1.286150     -7.383198      4.066842
  H      -1.138428     -5.953241      3.045609
  H      -3.580888     -7.782129      3.273392
  H      -2.517040     -7.671658      1.843264
  H      -6.868308     -6.233068      3.463018
  H      -5.391334     -6.839646      4.227274
  H      -5.652145     -5.578943      1.449932
  H      -5.341249     -7.306822      1.775158
  H      -3.084434     -3.562154     -0.045573
  H      -4.690923     -3.897930      0.593738
  H      -2.100470     -5.459576      1.042825
  H      -3.514695     -6.006402      0.096465
  C      -3.706503     -1.138534      0.714659
  C      -2.770549     -1.838294      1.725637
  C      -2.699828     -0.916376      2.943633
  C      -1.346602     -1.962998      1.112431
  C      -0.316826     -2.616343      2.033138
  C       0.946280     -3.132760      1.335653
  C       0.690460     -4.338341      0.424763
  C       1.942991     -4.695194     -0.400938
  C       3.249662     -4.393717      0.363815
  C       3.036141     -4.547327      1.870354
  C       2.015197     -3.513912      2.384704
  C      -6.148629     -2.653759      5.187816
  C      -6.602879     -3.980885      4.577112
  C      -7.268525     -4.802965      5.698820
  C      -7.656338     -3.689555      3.470651
  C      -7.170814     -2.750365      2.365420
  C      -8.039421     -2.712522      1.098956
  C      -9.513516     -2.389946      1.368940
  C     -10.261146     -2.071298      0.057442
  C      -9.697503     -2.864101     -1.141621
  C      -9.133251     -4.210052     -0.683237
  C      -7.932717     -4.008221      0.263108
  C      -3.199519     -5.362998      6.995379
  C      -2.340608     -6.193959      6.037615
  C      -2.795489     -7.663349      6.196564
  C      -0.847552     -6.091367      6.450269
  C      -0.266782     -4.676860      6.395530
  C       1.258488     -4.622564      6.273989
  C       1.984431     -5.321530      7.431486
  C       3.507381     -5.249238      7.282314
  C       3.992280     -3.804186      7.135338
  C       3.272089     -3.095036      5.985013
  C       1.752552     -3.175386      6.148039
  H      -4.726445     -1.086338      1.123148
  H      -3.749517     -1.649507     -0.256178
  H      -3.355059     -0.112978      0.531610
  H      -2.343755      0.071546      2.615335
  H      -2.019611     -1.298149      3.711044
  H      -3.690498     -0.795058      3.402265
  H      -1.413773     -2.532657      0.171767
  H      -1.005692     -0.954128      0.823442
  H      -0.792340     -3.463012      2.560732
  H      -0.015096     -1.904890      2.820084
  H       1.349058     -2.317683      0.704387
  H      -0.160379     -4.153878     -0.248542
  H       0.395801     -5.191487      1.062482
  H       1.907626     -5.762229     -0.673181
  H       1.934508     -4.133779     -1.348836
  H       3.578403     -3.361732      0.155203
  H       4.058211     -5.051147      0.009769
  H       2.671349     -5.568223      2.075328
  H       3.986344     -4.447634      2.417218
  H       1.505915     -3.914808      3.276266
  H       2.534059     -2.599704      2.715776
  H      -5.484981     -2.822635      6.044874
  H      -5.601722     -2.039668      4.462322
  H      -7.032558     -2.093477      5.527896
  H      -8.077657     -4.221986      6.164938
  H      -6.529478     -5.049687      6.474624
  H      -7.704686     -5.740688      5.327076
  H      -8.547932     -3.265296      3.961406
  H      -7.986696     -4.646241      3.035226
  H      -7.104223     -1.726135      2.767262
  H      -6.142147     -3.033320      2.084965
  H      -7.641788     -1.887944      0.478919
  H      -9.598895     -1.544134      2.070114
  H      -9.983891     -3.251543      1.871784
  H     -10.196122     -0.992368     -0.155088
  H     -11.332055     -2.297290      0.183152
  H     -10.478053     -3.005105     -1.904566
  H      -8.892118     -2.289006     -1.628581
  H      -9.928888     -4.770471     -0.163533
  H      -8.838218     -4.826938     -1.545831
  H      -6.994574     -3.976711     -0.315685
  H      -7.850859     -4.879606      0.932724
  H      -3.090771     -5.754037      8.017886
  H      -2.914025     -4.306618      6.987162
  H      -4.258850     -5.424120      6.707879
  H      -2.210896     -8.355292      5.573741
  H      -2.678479     -7.985502      7.242554
  H      -3.856034     -7.761950      5.921514
  H      -0.737349     -6.521351      7.459737
  H      -0.259979     -6.745871      5.782594
  H      -0.570856     -4.107585      7.291688
  H      -0.712140     -4.152041      5.533980
  H       1.534632     -5.153499      5.339806
  H       1.684131     -4.834170      8.378275
  H       1.662755     -6.372268      7.504766
  H       3.998734     -5.733243      8.141660
  H       3.807843     -5.822040      6.386379
  H       5.082891     -3.779301      6.980521
  H       3.795094     -3.258466      8.075728
  H       3.595927     -2.043877      5.918766
  H       3.555485     -3.572405      5.030068
  H       1.247244     -2.682662      5.301447
  H       1.452446     -2.620891      7.056729
  N      -3.046299     -2.933953      5.000481
  H      -2.835741     -2.271387      5.746237
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067544904437
  N      -3.301992     -3.199058      2.053275
  C      -3.611775     -3.961873      0.839393
  C      -3.199340     -5.411060      0.977643
  N      -3.741878     -5.966131      2.224859
  C      -5.180600     -6.280419      2.152438
  C      -5.785066     -6.071196      3.531377
  N      -5.452102     -4.724002      4.006346
  Mo     -3.539069     -4.162796      3.834020
  N      -2.540930     -5.752354      4.645991
  C      -1.869202     -6.557212      3.637532
  C      -2.935344     -7.109335      2.702848
  H      -1.293325     -7.390479      4.070160
  H      -1.142485     -5.957916      3.053081
  H      -3.587168     -7.783199      3.275255
  H      -2.519937     -7.673271      1.846823
  H      -6.872080     -6.231858      3.462337
  H      -5.395985     -6.838269      4.229208
  H      -5.652683     -5.579326      1.450694
  H      -5.343702     -7.307929      1.776590
  H      -3.083049     -3.563926     -0.040537
  H      -4.691698     -3.896381      0.596348
  H      -2.103438     -5.462012      1.046809
  H      -3.518019     -6.006032      0.099165
  C      -3.708501     -1.137338      0.719393
  C      -2.773618     -1.838037      1.730396
  C      -2.705073     -0.917908      2.950051
  C      -1.349430     -1.960245      1.118262
  C      -0.318228     -2.615121      2.036753
  C       0.943395     -3.130475      1.335454
  C       0.685238     -4.334919      0.423613
  C       1.935555     -4.690513     -0.405948
  C       3.244078     -4.390941      0.356408
  C       3.034035     -4.546524      1.863306
  C       2.014723     -3.513359      2.381554
  C      -6.150627     -2.656153      5.192103
  C      -6.606238     -3.981282      4.577509
  C      -7.273570     -4.805613      5.696705
  C      -7.657287     -3.687076      3.470858
  C      -7.169233     -2.747199      2.367389
  C      -8.034179     -2.711037      1.098419
  C      -9.509854     -2.391414      1.363622
  C     -10.253506     -2.073620      0.049481
  C      -9.681709     -2.862296     -1.148424
  C      -9.117325     -4.208322     -0.690235
  C      -7.922601     -4.006818      0.263804
  C      -3.197416     -5.362265      7.002387
  C      -2.341278     -6.195565      6.043122
  C      -2.796584     -7.663955      6.208030
  C      -0.846484     -6.092726      6.449888
  C      -0.263601     -4.679290      6.386720
  C       1.261970     -4.626467      6.269630
  C       1.985674     -5.318459      7.432611
  C       3.509048     -5.246092      7.285644
  C       3.993660     -3.801576      7.131197
  C       3.275033     -3.099510      5.975319
  C       1.755423     -3.179562      6.137282
  H      -4.729326     -1.087553      1.125961
  H      -3.748915     -1.646112     -0.252530
  H      -3.357586     -0.111061      0.539782
  H      -2.351237      0.071349      2.623461
  H      -2.024336     -1.299728      3.716839
  H      -3.696456     -0.799883      3.407934
  H      -1.416496     -2.528374      0.176662
  H      -1.008966     -0.950662      0.831603
  H      -0.792990     -3.462898      2.563190
  H      -0.015421     -1.904389      2.823835
  H       1.344590     -2.314579      0.704356
  H      -0.167415     -4.149694     -0.246976
  H       0.393244     -5.188880      1.061316
  H       1.899492     -5.757030     -0.679837
  H       1.924931     -4.126971     -1.352468
  H       3.572921     -3.358926      0.148519
  H       4.051173     -5.048835      0.000049
  H       2.669403     -5.567524      2.067610
  H       3.985738     -4.447401      2.407483
  H       1.507195     -3.915715      3.273237
  H       2.535111     -2.600067      2.712379
  H      -5.487977     -2.829045      6.049015
  H      -5.602964     -2.040503      4.468458
  H      -7.033949     -2.096021      5.534031
  H      -8.079628     -4.223303      6.166329
  H      -6.534408     -5.058689      6.470314
  H      -7.713957     -5.739983      5.321610
  H      -8.549182     -3.263038      3.961083
  H      -7.986508     -4.643009      3.033039
  H      -7.105849     -1.722640      2.769027
  H      -6.139806     -3.029761      2.090410
  H      -7.636115     -1.885981      0.479338
  H      -9.599122     -1.545868      2.064508
  H      -9.980027     -3.254497      1.863929
  H     -10.191317     -0.994177     -0.160973
  H     -11.323924     -2.304247      0.170077
  H     -10.458009     -3.003599     -1.915562
  H      -8.874957     -2.284207     -1.629306
  H      -9.914915     -4.771480     -0.176677
  H      -8.815923     -4.821780     -1.552984
  H      -6.980920     -3.975758     -0.309121
  H      -7.846072     -4.877516      0.934871
  H      -3.088121     -5.754167      8.024480
  H      -2.909020     -4.306623      6.995464
  H      -4.256972     -5.421732      6.715662
  H      -2.221413     -8.357100      5.578121
  H      -2.666303     -7.985114      7.252710
  H      -3.860651     -7.760858      5.946700
  H      -0.733373     -6.518191      7.460871
  H      -0.261659     -6.749988      5.782368
  H      -0.570339     -4.102753      7.277182
  H      -0.705436     -4.161312      5.519573
  H       1.540989     -5.161866      5.338945
  H       1.683527     -4.825805      8.375919
  H       1.665080     -6.369109      7.510574
  H       3.998976     -5.724445      8.148879
  H       3.811129     -5.823750      6.393496
  H       5.084425     -3.777432      6.977704
  H       3.794547     -3.250681      8.068019
  H       3.598326     -2.048573      5.903659
  H       3.560020     -3.582759      5.023916
  H       1.250960     -2.691548      5.287639
  H       1.454940     -2.621261      7.043376
  N      -3.043694     -2.936155      5.003888
  H      -2.852733     -2.268908      5.751065
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067614913666
  N      -3.304169     -3.198171      2.054176
  C      -3.612388     -3.960716      0.840225
  C      -3.201420     -5.410369      0.977517
  N      -3.744946     -5.965880      2.223971
  C      -5.183692     -6.278857      2.150071
  C      -5.789154     -6.069180      3.528311
  N      -5.454043     -4.723068      4.004244
  Mo     -3.539679     -4.163198      3.834577
  N      -2.545478     -5.756062      4.646654
  C      -1.874245     -6.561055      3.638019
  C      -2.940295     -7.110270      2.702111
  H      -1.300106     -7.396290      4.069240
  H      -1.146181     -5.961710      3.055094
  H      -3.593842     -7.783003      3.273892
  H      -2.524615     -7.674452      1.846292
  H      -6.876490     -6.227046      3.457673
  H      -5.402432     -6.836753      4.226962
  H      -5.654084     -5.576661      1.448228
  H      -5.347219     -7.306091      1.773749
  H      -3.081312     -3.562949     -0.038476
  H      -4.691943     -3.893402      0.595862
  H      -2.105582     -5.462684      1.046887
  H      -3.520719     -6.003819      0.098220
  C      -3.707024     -1.136626      0.718832
  C      -2.774583     -1.837313      1.732252
  C      -2.708751     -0.917194      2.951998
  C      -1.349400     -1.959313      1.122946
  C      -0.319362     -2.615521      2.041900
  C       0.942580     -3.130452      1.340642
  C       0.685107     -4.334014      0.427375
  C       1.935729     -4.688012     -0.402261
  C       3.243941     -4.389829      0.361132
  C       3.033199     -4.546876      1.867801
  C       2.013458     -3.514485      2.386793
  C      -6.149293     -2.655756      5.192165
  C      -6.607276     -3.979886      4.576955
  C      -7.274459     -4.803747      5.696866
  C      -7.658538     -3.684394      3.471393
  C      -7.169883     -2.746680      2.366289
  C      -8.035031     -2.712908      1.097274
  C      -9.510818     -2.393036      1.361521
  C     -10.253911     -2.077117      0.046493
  C      -9.679136     -2.864478     -1.150747
  C      -9.115375     -4.210790     -0.692556
  C      -7.923324     -4.010147      0.265200
  C      -3.192371     -5.359376      7.004407
  C      -2.340086     -6.195466      6.043872
  C      -2.795635     -7.663012      6.213552
  C      -0.843440     -6.093078      6.444644
  C      -0.259571     -4.680360      6.378650
  C       1.266073     -4.627626      6.264490
  C       1.988649     -5.320243      7.427585
  C       3.512157     -5.246970      7.282062
  C       3.996610     -3.802214      7.128856
  C       3.278522     -3.099321      5.973055
  C       1.758904     -3.180130      6.134307
  H      -4.728999     -1.086753      1.122455
  H      -3.744739     -1.645334     -0.253226
  H      -3.355420     -0.110427      0.540401
  H      -2.356020      0.072592      2.626000
  H      -2.028479     -1.298403      3.719514
  H      -3.701102     -0.800848      3.408256
  H      -1.415050     -2.526259      0.180489
  H      -1.008194     -0.949420      0.838428
  H      -0.795068     -3.463913      2.566529
  H      -0.017104     -1.905676      2.829908
  H       1.343992     -2.313956      0.710427
  H      -0.167494     -4.148702     -0.243064
  H       0.393996     -5.188823      1.064375
  H       1.899923     -5.754059     -0.677934
  H       1.925489     -4.122591     -1.347643
  H       3.573281     -3.357723      0.154554
  H       4.050865     -5.047859      0.004710
  H       2.668713     -5.568148      2.070826
  H       3.984760     -4.447844      2.412170
  H       1.505214     -3.918417      3.277387
  H       2.533721     -2.601726      2.719147
  H      -5.486396     -2.831127      6.048432
  H      -5.601548     -2.040107      4.468646
  H      -7.031229     -2.094572      5.535908
  H      -8.075566     -4.218178      6.170901
  H      -6.533733     -5.062265      6.467106
  H      -7.721371     -5.734941      5.321880
  H      -8.549255     -3.258440      3.962057
  H      -7.989362     -4.640328      3.034682
  H      -7.106295     -1.721253      2.765607
  H      -6.140803     -3.030983      2.090196
  H      -7.637080     -1.889025      0.476536
  H      -9.600529     -1.546546      2.061136
  H      -9.980887     -3.255805      1.862452
  H     -10.193688     -0.997581     -0.163963
  H     -11.323893     -2.310288      0.165806
  H     -10.453661     -3.005550     -1.919678
  H      -8.871465     -2.285498     -1.628912
  H      -9.914308     -4.774796     -0.182060
  H      -8.811237     -4.822775     -1.555354
  H      -6.979753     -3.981927     -0.304689
  H      -7.851099     -4.879509      0.938388
  H      -3.084094     -5.752763      8.026032
  H      -2.899173     -4.305012      6.998906
  H      -4.252204     -5.414545      6.717980
  H      -2.228293     -8.357023      5.577530
  H      -2.654441     -7.983977      7.256841
  H      -3.862516     -7.758415      5.963535
  H      -0.726638     -6.517437      7.455662
  H      -0.261377     -6.750849      5.775208
  H      -0.568189     -4.101133      7.266666
  H      -0.699628     -4.164647      5.509388
  H       1.546991     -5.161830      5.333628
  H       1.685428     -4.828301      8.370889
  H       1.668897     -6.371235      7.504195
  H       4.001394     -5.725563      8.145508
  H       3.815009     -5.823849      6.389693
  H       5.087429     -3.777917      6.976015
  H       3.796628     -3.252119      8.065953
  H       3.601433     -2.048209      5.902557
  H       3.564231     -3.581974      5.021593
  H       1.254395     -2.690932      5.285528
  H       1.458415     -2.623774      7.041594
  N      -3.041123     -2.937387      5.003337
  H      -2.872379     -2.265150      5.751714
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067744175249
  N      -3.311860     -3.203837      2.056779
  C      -3.615698     -3.968745      0.843853
  C      -3.203170     -5.417746      0.982377
  N      -3.748666     -5.973436      2.227805
  C      -5.187033     -6.286777      2.150967
  C      -5.795798     -6.075599      3.527174
  N      -5.460331     -4.730348      4.003247
  Mo     -3.544747     -4.168641      3.837852
  N      -2.551609     -5.761932      4.652981
  C      -1.880318     -6.568425      3.645891
  C      -2.945220     -7.117298      2.709097
  H      -1.307968     -7.404761      4.077463
  H      -1.150577     -5.969306      3.064468
  H      -3.600201     -7.788305      3.281222
  H      -2.528216     -7.682990      1.854779
  H      -6.883529     -6.229754      3.452667
  H      -5.413356     -6.842549      4.228966
  H      -5.656040     -5.585792      1.447108
  H      -5.348729     -7.314943      1.776291
  H      -3.081921     -3.570946     -0.033263
  H      -4.694899     -3.902073      0.597193
  H      -2.107346     -5.469199      1.053114
  H      -3.521196     -6.011307      0.102642
  C      -3.714887     -1.144013      0.718620
  C      -2.783065     -1.842796      1.734596
  C      -2.720320     -0.921308      2.953223
  C      -1.357351     -1.963581      1.126642
  C      -0.327007     -2.620208      2.044854
  C       0.935128     -3.132426      1.341845
  C       0.679544     -4.334919      0.426649
  C       1.930007     -4.683577     -0.405222
  C       3.238570     -4.385057      0.357419
  C       3.029811     -4.544817      1.864125
  C       2.007711     -3.516278      2.386136
  C      -6.154772     -2.667709      5.200954
  C      -6.613021     -3.988251      4.578076
  C      -7.283514     -4.816595      5.693056
  C      -7.661386     -3.685844      3.471877
  C      -7.168566     -2.743475      2.372331
  C      -8.028241     -2.706240      1.099560
  C      -9.506047     -2.390922      1.357713
  C     -10.242935     -2.070375      0.040136
  C      -9.656025     -2.845415     -1.159006
  C      -9.092255     -4.194272     -0.708195
  C      -7.909552     -3.999423      0.262575
  C      -3.181991     -5.347268      7.011478
  C      -2.337152     -6.191396      6.051661
  C      -2.793635     -7.657068      6.232802
  C      -0.837602     -6.089231      6.442410
  C      -0.252398     -4.677867      6.368973
  C       1.273317     -4.626001      6.258068
  C       1.994295     -5.318094      7.422090
  C       3.517941     -5.244882      7.278151
  C       4.003342     -3.800557      7.123767
  C       3.285968     -3.097700      5.967497
  C       1.766269     -3.178273      6.128111
  H      -4.737567     -1.093097      1.120392
  H      -3.751170     -1.654193     -0.252734
  H      -3.362896     -0.118160      0.539148
  H      -2.371226      0.069429      2.626504
  H      -2.038798     -1.299903      3.721029
  H      -3.713415     -0.808392      3.408856
  H      -1.421800     -2.528992      0.183112
  H      -1.016739     -0.952856      0.844382
  H      -0.802213     -3.470201      2.567463
  H      -0.025228     -1.911609      2.834027
  H       1.334285     -2.314204      0.712289
  H      -0.174511     -4.151202     -0.242208
  H       0.392426     -5.191807      1.062814
  H       1.896167     -5.748864     -0.684068
  H       1.917554     -4.115042     -1.348725
  H       3.566425     -3.352153      0.152372
  H       4.045938     -5.041591     -0.000675
  H       2.668562     -5.567468      2.065877
  H       3.981862     -4.443591      2.407201
  H       1.500588     -3.924262      3.275639
  H       2.525933     -2.603247      2.720893
  H      -5.494007     -2.849784      6.057580
  H      -5.605229     -2.048522      4.481870
  H      -7.036083     -2.106974      5.546904
  H      -8.078756     -4.228247      6.173582
  H      -6.543151     -5.086404      6.459692
  H      -7.738980     -5.741497      5.312931
  H      -8.552733     -3.260930      3.962290
  H      -7.992339     -4.639433      3.030064
  H      -7.107674     -1.719281      2.775042
  H      -6.138223     -3.026967      2.100348
  H      -7.629433     -1.878867      0.483940
  H      -9.601622     -1.548162      2.060975
  H      -9.976429     -3.257633      1.851566
  H     -10.188013     -0.989038     -0.162372
  H     -11.312127     -2.311231      0.150938
  H     -10.423658     -2.981847     -1.935604
  H      -8.845914     -2.259726     -1.624681
  H      -9.894433     -4.765389     -0.210851
  H      -8.778158     -4.796789     -1.574059
  H      -6.960288     -3.969596     -0.297697
  H      -7.845234     -4.871538      0.932933
  H      -3.075824     -5.739535      8.033777
  H      -2.879776     -4.295443      7.003952
  H      -4.242432     -5.394920      6.725974
  H      -2.236991     -8.354625      5.591145
  H      -2.638487     -7.974832      7.275073
  H      -3.864072     -7.750668      5.997730
  H      -0.714701     -6.509529      7.454405
  H      -0.260341     -6.749647      5.771549
  H      -0.562992     -4.093109      7.252639
  H      -0.690604     -4.166413      5.496253
  H       1.556146     -5.160505      5.327833
  H       1.690148     -4.825310      8.364703
  H       1.674991     -6.369194      7.498898
  H       4.006012     -5.722708      8.142635
  H       3.821223     -5.822612      6.386444
  H       5.094186     -3.777302      6.971236
  H       3.803212     -3.249706      8.060456
  H       3.609079     -2.046692      5.896871
  H       3.571907     -3.581105      5.016465
  H       1.261685     -2.688171      5.280084
  H       1.466134     -2.622996      7.036247
  N      -3.045330     -2.938555      5.001746
  H      -2.923671     -2.254495      5.749242
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.067877102366
  N      -3.314578     -3.204415      2.056432
  C      -3.614721     -3.970993      0.843744
  C      -3.200082     -5.419205      0.983301
  N      -3.749206     -5.976048      2.226649
  C      -5.187405     -6.289250      2.146010
  C      -5.800613     -6.078253      3.520084
  N      -5.465359     -4.734446      3.998720
  Mo     -3.549048     -4.169797      3.837115
  N      -2.553315     -5.760974      4.653943
  C      -1.882862     -6.569922      3.648544
  C      -2.946992     -7.119307      2.711199
  H      -1.312884     -7.406926      4.082187
  H      -1.150731     -5.972436      3.068269
  H      -3.603026     -7.788940      3.283704
  H      -2.529216     -7.686657      1.858266
  H      -6.888690     -6.227935      3.439863
  H      -5.424231     -6.846260      4.224016
  H      -5.655371     -5.589657      1.440264
  H      -5.347194     -7.318292      1.772582
  H      -3.079457     -3.572125     -0.031915
  H      -4.693551     -3.905985      0.595223
  H      -2.104367     -5.469164      1.056831
  H      -3.515238     -6.013118      0.102689
  C      -3.714258     -1.145580      0.715454
  C      -2.784445     -1.843940      1.734248
  C      -2.723000     -0.920021      2.950776
  C      -1.357952     -1.966713      1.127942
  C      -0.329346     -2.623228      2.047933
  C       0.934116     -3.134692      1.346788
  C       0.681884     -4.338342      0.432234
  C       1.933675     -4.683900     -0.398763
  C       3.241322     -4.382695      0.364405
  C       3.032233     -4.541386      1.871235
  C       2.006400     -3.515911      2.392007
  C      -6.159116     -2.676060      5.205804
  C      -6.616758     -3.993937      4.577132
  C      -7.288002     -4.825721      5.689339
  C      -7.665550     -3.687339      3.471643
  C      -7.171510     -2.744555      2.372871
  C      -8.031390     -2.706068      1.100200
  C      -9.509204     -2.391056      1.358534
  C     -10.246247     -2.069518      0.041130
  C      -9.655822     -2.838886     -1.159671
  C      -9.092501     -4.189431     -0.713308
  C      -7.912756     -3.998346      0.261988
  C      -3.174143     -5.332235      7.012283
  C      -2.335168     -6.183497      6.054256
  C      -2.794886     -7.647283      6.241551
  C      -0.833936     -6.084209      6.439612
  C      -0.246606     -4.674099      6.365456
  C       1.279064     -4.624602      6.253595
  C       1.999893     -5.322465      7.414069
  C       3.523476     -5.251590      7.269090
  C       4.012052     -3.807978      7.118691
  C       3.294375     -3.098909      5.966548
  C       1.774679     -3.177276      6.128541
  H      -4.736847     -1.088898      1.116618
  H      -3.752294     -1.658862     -0.254216
  H      -3.358466     -0.121622      0.532418
  H      -2.374439      0.070315      2.622394
  H      -2.041824     -1.296832      3.719896
  H      -3.716640     -0.806960      3.405304
  H      -1.421134     -2.532030      0.184273
  H      -1.016462     -0.956109      0.846081
  H      -0.805440     -3.473416      2.569421
  H      -0.028734     -1.915107      2.837927
  H       1.332333     -2.316315      0.716643
  H      -0.172402     -4.157763     -0.237187
  H       0.396938     -5.195670      1.068961
  H       1.902212     -5.749156     -0.678154
  H       1.920511     -4.115021     -1.342105
  H       3.567865     -3.349455      0.158728
  H       4.049984     -5.038222      0.007377
  H       2.674553     -5.565133      2.073916
  H       3.983780     -4.436274      2.414506
  H       1.498904     -3.925927      3.280523
  H       2.521332     -2.601612      2.728494
  H      -5.498178     -2.862718      6.061560
  H      -5.610250     -2.052905      4.489691
  H      -7.040169     -2.117100      5.555064
  H      -8.078654     -4.235467      6.175211
  H      -6.547102     -5.102939      6.452894
  H      -7.749866     -5.746354      5.306780
  H      -8.556047     -3.261351      3.962826
  H      -7.999109     -4.639769      3.029070
  H      -7.109154     -1.720636      2.775868
  H      -6.141514     -3.029846      2.101154
  H      -7.632911     -1.878153      0.485032
  H      -9.605196     -1.549145      2.062759
  H      -9.979385     -3.258435      1.851568
  H     -10.195403     -0.987422     -0.158512
  H     -11.314644     -2.314740      0.150498
  H     -10.421158     -2.971979     -1.939115
  H      -8.844560     -2.250638     -1.620137
  H      -9.896103     -4.763466     -0.221568
  H      -8.775202     -4.787575     -1.581064
  H      -6.961480     -3.970083     -0.294936
  H      -7.852415     -4.871264      0.931713
  H      -3.071173     -5.722985      8.035527
  H      -2.863770     -4.282839      7.002012
  H      -4.235010     -5.372531      6.726766
  H      -2.242627     -8.348007      5.599342
  H      -2.636869     -7.963443      7.283900
  H      -3.866433     -7.738317      6.010284
  H      -0.707886     -6.504461      7.451247
  H      -0.260391     -6.745691      5.766760
  H      -0.555676     -4.089035      7.249461
  H      -0.685120     -4.160597      5.493991
  H       1.560201     -5.156348      5.321149
  H       1.697517     -4.832483      8.358829
  H       1.678920     -6.373293      7.487592
  H       4.011227     -5.733356      8.131574
  H       3.824622     -5.827112      6.375148
  H       5.102696     -3.786954      6.964425
  H       3.814884     -3.259908      8.057748
  H       3.619439     -2.048258      5.899758
  H       3.577975     -3.579018      5.013065
  H       1.269547     -2.681996      5.283893
  H       1.476713     -2.625668      7.039749
  N      -3.052330     -2.933551      4.995845
  H      -2.981167     -2.238405      5.740416
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068056414451
  N      -3.319466     -3.211717      2.056698
  C      -3.616122     -3.982451      0.845119
  C      -3.195633     -5.428735      0.988037
  N      -3.748674     -5.986455      2.229288
  C      -5.186193     -6.301272      2.144495
  C      -5.805436     -6.089854      3.515776
  N      -5.472279     -4.746891      3.997419
  Mo     -3.556632     -4.175890      3.837612
  N      -2.551266     -5.758098      4.657592
  C      -1.882513     -6.572750      3.655383
  C      -2.946087     -7.126783      2.719617
  H      -1.314624     -7.408386      4.094492
  H      -1.147958     -5.979490      3.073986
  H      -3.601810     -7.794669      3.294528
  H      -2.527673     -7.697794      1.869360
  H      -6.893585     -6.235951      3.428309
  H      -5.436147     -6.859022      4.222154
  H      -5.654261     -5.605388      1.435413
  H      -5.342871     -7.332068      1.774100
  H      -3.082394     -3.582165     -0.030614
  H      -4.695029     -3.923151      0.595868
  H      -2.100015     -5.474209      1.065717
  H      -3.505101     -6.025374      0.107090
  C      -3.722145     -1.156576      0.710855
  C      -2.791012     -1.851515      1.731461
  C      -2.729810     -0.922771      2.944057
  C      -1.364522     -1.975281      1.124147
  C      -0.336240     -2.630577      2.044880
  C       0.929086     -3.138269      1.344597
  C       0.681455     -4.342712      0.430033
  C       1.934454     -4.682071     -0.401649
  C       3.241348     -4.375855      0.360905
  C       3.034061     -4.535144      1.867980
  C       2.002407     -3.515844      2.389504
  C      -6.169047     -2.697177      5.220573
  C      -6.623157     -4.009970      4.579616
  C      -7.298339     -4.850018      5.683266
  C      -7.669567     -3.694085      3.472982
  C      -7.170476     -2.744807      2.381986
  C      -8.025342     -2.697699      1.106269
  C      -9.504220     -2.384566      1.360828
  C     -10.236870     -2.055465      0.042665
  C      -9.638130     -2.812562     -1.161500
  C      -9.076856     -4.167000     -0.724457
  C      -7.903309     -3.984346      0.260019
  C      -3.166991     -5.310452      7.013473
  C      -2.332868     -6.171768      6.061124
  C      -2.797666     -7.633063      6.256312
  C      -0.831094     -6.075013      6.444023
  C      -0.241976     -4.665932      6.367903
  C       1.283622     -4.619764      6.252206
  C       2.004893     -5.321337      7.410205
  C       3.528351     -5.254541      7.263009
  C       4.021050     -3.812422      7.113041
  C       3.302988     -3.099408      5.963845
  C       1.783302     -3.173917      6.127923
  H      -4.743020     -1.092205      1.115307
  H      -3.766075     -1.676109     -0.255281
  H      -3.362922     -0.135273      0.519346
  H      -2.382200      0.066526      2.611521
  H      -2.048378     -1.295767      3.714993
  H      -3.723532     -0.808416      3.398226
  H      -1.427104     -2.540751      0.180548
  H      -1.023531     -0.964601      0.841577
  H      -0.811237     -3.482097      2.565198
  H      -0.037520     -1.923258      2.836324
  H       1.324403     -2.318517      0.714227
  H      -0.174095     -4.166126     -0.239102
  H       0.400293     -5.201522      1.066610
  H       1.907139     -5.747072     -0.682691
  H       1.918380     -4.112257     -1.344472
  H       3.564254     -3.341464      0.154963
  H       4.052435     -5.028159      0.003365
  H       2.683054     -5.561106      2.071406
  H       3.985372     -4.424225      2.410637
  H       1.496167     -3.930109      3.276878
  H       2.511741     -2.599430      2.729027
  H      -5.511324     -2.890804      6.077541
  H      -5.618212     -2.067337      4.511815
  H      -7.051693     -2.141781      5.571298
  H      -8.087999     -4.261336      6.172802
  H      -6.559728     -5.135355      6.446263
  H      -7.762588     -5.766235      5.293042
  H      -8.561026     -3.269860      3.964149
  H      -8.004375     -4.643008      3.023750
  H      -7.107643     -1.723598      2.791684
  H      -6.139641     -3.029848      2.112522
  H      -7.624777     -1.865770      0.497896
  H      -9.603369     -1.547223      2.070136
  H      -9.976034     -3.254909      1.847218
  H     -10.190693     -0.971576     -0.148475
  H     -11.304668     -2.306392      0.145644
  H     -10.398018     -2.937804     -1.947602
  H      -8.823959     -2.219422     -1.610575
  H      -9.883442     -4.746389     -0.243877
  H      -8.753536     -4.756714     -1.595824
  H      -6.948185     -3.954134     -0.290283
  H      -7.848110     -4.861971      0.924135
  H      -3.067261     -5.695005      8.039410
  H      -2.849538     -4.263225      6.995083
  H      -4.228303     -5.345178      6.728124
  H      -2.243738     -8.339290      5.621366
  H      -2.646918     -7.944346      7.301255
  H      -3.868150     -7.722228      6.018969
  H      -0.704045     -6.493864      7.456128
  H      -0.260239     -6.739184      5.771704
  H      -0.547296     -4.080668      7.253129
  H      -0.682506     -4.149645      5.498902
  H       1.561072     -5.151604      5.318630
  H       1.705291     -4.832035      8.356362
  H       1.681073     -6.371350      7.483357
  H       4.015960     -5.738808      8.124232
  H       3.826592     -5.830328      6.368142
  H       5.111449     -3.794701      6.956361
  H       3.828061     -3.264691      8.053289
  H       3.630833     -2.049527      5.898209
  H       3.583348     -3.578263      5.008647
  H       1.277874     -2.675355      5.285304
  H       1.487587     -2.622769      7.040292
  N      -3.067947     -2.926252      4.987528
  H      -3.070465     -2.215670      5.722181
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068244678038
  N      -3.319378     -3.216189      2.052908
  C      -3.612985     -3.990941      0.841842
  C      -3.186315     -5.435312      0.988106
  N      -3.744070     -5.994405      2.226381
  C      -5.180388     -6.311121      2.136502
  C      -5.806426     -6.100367      3.504980
  N      -5.475847     -4.758466      3.992523
  Mo     -3.562396     -4.179907      3.832920
  N      -2.543376     -5.748331      4.654754
  C      -1.877216     -6.570983      3.656232
  C      -2.940713     -7.130901      2.723101
  H      -1.311694     -7.404341      4.102684
  H      -1.139810     -5.984448      3.072161
  H      -3.595919     -7.796823      3.301050
  H      -2.521735     -7.706707      1.876288
  H      -6.894213     -6.244804      3.409957
  H      -5.443702     -6.872251      4.211746
  H      -5.648242     -5.618295      1.424355
  H      -5.334696     -7.343055      1.767922
  H      -3.082089     -3.589174     -0.034598
  H      -4.691852     -3.938312      0.591858
  H      -2.090951     -5.475587      1.071729
  H      -3.487739     -6.034689      0.106040
  C      -3.721149     -1.164771      0.700335
  C      -2.790886     -1.857046      1.723619
  C      -2.729846     -0.922744      2.931913
  C      -1.363553     -1.983934      1.117533
  C      -0.338209     -2.639440      2.041034
  C       0.930062     -3.145055      1.344641
  C       0.687207     -4.351181      0.431118
  C       1.942540     -4.687433     -0.398402
  C       3.247340     -4.376112      0.365739
  C       3.038886     -4.534192      1.872797
  C       2.001656     -3.519251      2.391992
  C      -6.177998     -2.721520      5.236299
  C      -6.627235     -4.028411      4.580969
  C      -7.302950     -4.879746      5.675443
  C      -7.673708     -3.703447      3.475579
  C      -7.172558     -2.747499      2.391492
  C      -8.026426     -2.690349      1.115686
  C      -9.504817     -2.376019      1.371925
  C     -10.238062     -2.039524      0.055789
  C      -9.637855     -2.787830     -1.152860
  C      -9.079866     -4.146383     -0.724692
  C      -7.906765     -3.972227      0.261864
  C      -3.164871     -5.288598      7.007351
  C      -2.331227     -6.157279      6.061616
  C      -2.802213     -7.616364      6.259032
  C      -0.830798     -6.063457      6.448237
  C      -0.239566     -4.655040      6.373079
  C       1.286009     -4.612930      6.252774
  C       2.007220     -5.317164      7.409562
  C       3.530653     -5.255133      7.260642
  C       4.027436     -3.814555      7.110488
  C       3.310134     -3.099129      5.962536
  C       1.790386     -3.169151      6.127695
  H      -4.740071     -1.090643      1.108070
  H      -3.771942     -1.691336     -0.261619
  H      -3.356594     -0.147054      0.499452
  H      -2.378726      0.063912      2.594965
  H      -2.051938     -1.293117      3.707292
  H      -3.724484     -0.802587      3.382721
  H      -1.424981     -2.550006      0.174269
  H      -1.020888     -0.974039      0.833983
  H      -0.813851     -3.491574      2.559610
  H      -0.042562     -1.933050      2.834565
  H       1.324930     -2.325122      0.714210
  H      -0.167993     -4.177954     -0.239652
  H       0.406910     -5.210157      1.067886
  H       1.918778     -5.752570     -0.679422
  H       1.925952     -4.118410     -1.341757
  H       3.567657     -3.341105      0.158756
  H       4.061123     -5.026079      0.009898
  H       2.693124     -5.561710      2.077633
  H       3.988992     -4.418076      2.416598
  H       1.494576     -3.935877      3.277785
  H       2.505710     -2.600926      2.734403
  H      -5.524041     -2.922174      6.094815
  H      -5.625263     -2.083713      4.536175
  H      -7.063422     -2.171537      5.588427
  H      -8.095198     -4.297160      6.168099
  H      -6.565539     -5.169561      6.438215
  H      -7.764051     -5.793815      5.276509
  H      -8.565350     -3.282010      3.968940
  H      -8.009837     -4.648910      3.019983
  H      -7.107225     -1.729485      2.808814
  H      -6.141872     -3.032124      2.120310
  H      -7.624068     -1.855617      0.512489
  H      -9.602403     -1.542189      2.085697
  H      -9.978142     -3.247523      1.854857
  H     -10.195198     -0.954338     -0.128839
  H     -11.305332     -2.293584      0.157369
  H     -10.395968     -2.904825     -1.942028
  H      -8.821472     -2.192732     -1.595411
  H      -9.888079     -4.727591     -0.248976
  H      -8.756933     -4.731110     -1.599623
  H      -6.950949     -3.941331     -0.287267
  H      -7.853420     -4.854160      0.920543
  H      -3.067868     -5.666581      8.035993
  H      -2.844616     -4.242341      6.980819
  H      -4.226310     -5.321563      6.721379
  H      -2.239616     -8.327297      5.636900
  H      -2.669398     -7.923093      7.307773
  H      -3.868978     -7.704243      6.004727
  H      -0.707199     -6.482334      7.460755
  H      -0.260028     -6.730016      5.778239
  H      -0.540087     -4.071354      7.261005
  H      -0.682049     -4.134207      5.507749
  H       1.559161     -5.146211      5.318785
  H       1.710084     -4.827798      8.356543
  H       1.679857     -6.366083      7.483270
  H       4.017766     -5.741342      8.121144
  H       3.826568     -5.831976      6.365617
  H       5.117763     -3.799971      6.952491
  H       3.837722     -3.266284      8.051115
  H       3.641019     -2.050150      5.896936
  H       3.588066     -3.577674      5.006382
  H       1.285792     -2.668951      5.285371
  H       1.495903     -2.616304      7.039491
  N      -3.087295     -2.913910      4.974159
  H      -3.180482     -2.186908      5.688331
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068352216942
  N      -3.320600     -3.220131      2.052724
  C      -3.613177     -3.997759      0.842351
  C      -3.181822     -5.440809      0.990563
  N      -3.741397     -6.000695      2.227171
  C      -5.176116     -6.319749      2.134385
  C      -5.806342     -6.109456      3.501177
  N      -5.477833     -4.768095      3.993880
  Mo     -3.567624     -4.183118      3.832222
  N      -2.534508     -5.737111      4.653044
  C      -1.871685     -6.567534      3.657241
  C      -2.936306     -7.133232      2.728537
  H      -1.306429     -7.397756      4.109538
  H      -1.133495     -5.987158      3.068655
  H      -3.590261     -7.797211      3.310313
  H      -2.517412     -7.713713      1.884780
  H      -6.893436     -6.255521      3.402141
  H      -5.446129     -6.883452      4.206925
  H      -5.643550     -5.628197      1.420556
  H      -5.329759     -7.351864      1.765986
  H      -3.085592     -3.595480     -0.035662
  H      -4.692274     -3.949986      0.592730
  H      -2.086604     -5.476843      1.078139
  H      -3.477020     -6.041960      0.107481
  C      -3.723837     -1.172158      0.694580
  C      -2.793371     -1.861537      1.719089
  C      -2.732668     -0.923737      2.924949
  C      -1.365693     -1.989438      1.113716
  C      -0.341993     -2.647369      2.037220
  C       0.927711     -3.150562      1.341599
  C       0.685910     -4.354965      0.425539
  C       1.942034     -4.689509     -0.403614
  C       3.245837     -4.378122      0.362198
  C       3.036737     -4.539508      1.868752
  C       1.997857     -3.526963      2.389525
  C      -6.188650     -2.742209      5.252022
  C      -6.632516     -4.044688      4.584885
  C      -7.309691     -4.905522      5.670859
  C      -7.676072     -3.712697      3.478795
  C      -7.171291     -2.749237      2.403215
  C      -8.020003     -2.682805      1.124511
  C      -9.499116     -2.369072      1.377578
  C     -10.228694     -2.025423      0.061184
  C      -9.624198     -2.766702     -1.149611
  C      -9.069056     -4.128017     -0.726827
  C      -7.897958     -3.959369      0.262903
  C      -3.163446     -5.273409      7.003759
  C      -2.329436     -6.146278      6.061801
  C      -2.806001     -7.603503      6.259295
  C      -0.830725     -6.054824      6.453137
  C      -0.237662     -4.646861      6.378190
  C       1.287874     -4.607837      6.254426
  C       2.009024     -5.310137      7.412809
  C       3.532465     -5.251169      7.262654
  C       4.030957     -3.811560      7.109112
  C       3.314635     -3.098669      5.958972
  C       1.794876     -3.165687      6.124593
  H      -4.741557     -1.094434      1.104766
  H      -3.778180     -1.702831     -0.264882
  H      -3.357826     -0.156021      0.488355
  H      -2.377416      0.060636      2.585372
  H      -2.059043     -1.293015      3.704504
  H      -3.728489     -0.797991      3.371785
  H      -1.427111     -2.554736      0.169955
  H      -1.021392     -0.979971      0.830813
  H      -0.817772     -3.501101      2.552970
  H      -0.048406     -1.943029      2.833421
  H       1.323340     -2.329288      0.713584
  H      -0.168800     -4.180269     -0.245638
  H       0.404659     -5.215149      1.060150
  H       1.919193     -5.754150     -0.686531
  H       1.925725     -4.119183     -1.346180
  H       3.565173     -3.342449      0.157204
  H       4.060686     -5.026357      0.005530
  H       2.692567     -5.567947      2.071659
  H       3.986376     -4.423308      2.413381
  H       1.490024     -3.946381      3.273450
  H       2.500311     -2.609084      2.735457
  H      -5.539749     -2.947699      6.113281
  H      -5.633186     -2.098476      4.559494
  H      -7.077442     -2.196966      5.603045
  H      -8.107645     -4.330218      6.162747
  H      -6.574757     -5.196027      6.435838
  H      -7.763541     -5.819606      5.263752
  H      -8.569491     -3.295443      3.972364
  H      -8.009979     -4.655190      3.015559
  H      -7.107211     -1.734437      2.828756
  H      -6.139380     -3.030972      2.133304
  H      -7.614527     -1.844575      0.528487
  H      -9.598111     -1.538874      2.095437
  H      -9.974604     -3.242408      1.854948
  H     -10.186821     -0.939200     -0.117402
  H     -11.295993     -2.281183      0.158163
  H     -10.379201     -2.878001     -1.942618
  H      -8.805583     -2.169765     -1.585523
  H      -9.878839     -4.710362     -0.255193
  H      -8.745095     -4.709446     -1.603580
  H      -6.941067     -3.924454     -0.284137
  H      -7.844951     -4.845637      0.915753
  H      -3.064982     -5.646302      8.034103
  H      -2.844544     -4.226804      6.970770
  H      -4.225284     -5.308540      6.719406
  H      -2.236176     -8.318360      5.648393
  H      -2.688437     -7.905816      7.311104
  H      -3.869379     -7.690236      5.990873
  H      -0.711788     -6.473484      7.466276
  H      -0.258814     -6.723362      5.785992
  H      -0.534530     -4.063757      7.267667
  H      -0.681124     -4.124236      5.514533
  H       1.558150     -5.144790      5.321828
  H       1.713205     -4.818212      8.358807
  H       1.679486     -6.358197      7.489564
  H       4.019475     -5.736160      8.123953
  H       3.827349     -5.830719      6.369083
  H       5.121355     -3.798472      6.951172
  H       3.842004     -3.260583      8.048217
  H       3.647109     -2.050358      5.890208
  H       3.591880     -3.579954      5.004014
  H       1.291399     -2.668039      5.280003
  H       1.500701     -2.608328      7.033636
  N      -3.105181     -2.904344      4.968870
  H      -3.268283     -2.167457      5.661224
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068398674776
  N      -3.315940     -3.214059      2.053668
  C      -3.612462     -3.989424      0.842870
  C      -3.183708     -5.433558      0.988388
  N      -3.741527     -5.993788      2.225199
  C      -5.175991     -6.311731      2.135172
  C      -5.803050     -6.101935      3.503695
  N      -5.473488     -4.760675      3.997542
  Mo     -3.565103     -4.177368      3.832468
  N      -2.528481     -5.728078      4.646937
  C      -1.868771     -6.560538      3.650161
  C      -2.935907     -7.126236      2.724638
  H      -1.302478     -7.389683      4.102772
  H      -1.131650     -5.982154      3.058570
  H      -3.588973     -7.789970      3.307765
  H      -2.518717     -7.707470      1.880522
  H      -6.889841     -6.251292      3.408423
  H      -5.438984     -6.876707      4.206630
  H      -5.643190     -5.617838      1.423266
  H      -5.333133     -7.342468      1.764561
  H      -3.086528     -3.587692     -0.036417
  H      -4.691922     -3.939403      0.595127
  H      -2.088417     -5.471024      1.074944
  H      -3.479796     -6.032901      0.104408
  C      -3.717450     -1.164492      0.696920
  C      -2.787473     -1.855813      1.719786
  C      -2.724848     -0.919974      2.927339
  C      -1.360217     -1.984991      1.114464
  C      -0.337206     -2.645020      2.037404
  C       0.932109     -3.149714      1.342011
  C       0.687765     -4.352737      0.424679
  C       1.943833     -4.691705     -0.402880
  C       3.247332     -4.383345      0.364556
  C       3.036023     -4.545673      1.870574
  C       2.000382     -3.529661      2.390952
  C      -6.188481     -2.730761      5.245982
  C      -6.630935     -4.037155      4.585432
  C      -7.304955     -4.894758      5.675675
  C      -7.675225     -3.711719      3.479025
  C      -7.173943     -2.750043      2.400385
  C      -8.024175     -2.688192      1.122467
  C      -9.503116     -2.374784      1.376850
  C     -10.235448     -2.036765      0.060660
  C      -9.635415     -2.785926     -1.147709
  C      -9.077987     -4.143946     -0.717678
  C      -7.901874     -3.967300      0.264357
  C      -3.166003     -5.279715      6.999545
  C      -2.329760     -6.147325      6.054069
  C      -2.808404     -7.604889      6.242502
  C      -0.832602     -6.058328      6.451086
  C      -0.238925     -4.649980      6.383035
  C       1.286491     -4.611050      6.257497
  C       2.008364     -5.313590      7.415463
  C       3.531713     -5.254210      7.264436
  C       4.029037     -3.813975      7.112417
  C       3.312804     -3.101477      5.961822
  C       1.793109     -3.168857      6.127500
  H      -4.735455     -1.090187      1.107033
  H      -3.770528     -1.692342     -0.264121
  H      -3.352805     -0.147227      0.494153
  H      -2.364209      0.063110      2.589551
  H      -2.055085     -1.293104      3.708212
  H      -3.721073     -0.789546      3.372014
  H      -1.423109     -2.550358      0.170798
  H      -1.014020     -0.976297      0.831457
  H      -0.813727     -3.498640      2.552651
  H      -0.043600     -1.941082      2.833998
  H       1.330604     -2.328814      0.715565
  H      -0.165269     -4.174090     -0.247480
  H       0.402308     -5.212226      1.058221
  H       1.918521     -5.756552     -0.684634
  H       1.930271     -4.122326     -1.346002
  H       3.568525     -3.348094      0.160584
  H       4.061340     -5.032791      0.008190
  H       2.687624     -5.572942      2.072072
  H       3.985381     -4.433736      2.416540
  H       1.491016     -3.946966      3.274868
  H       2.506010     -2.613354      2.736269
  H      -5.537397     -2.930088      6.106875
  H      -5.636419     -2.088973      4.548921
  H      -7.078290     -2.186601      5.596202
  H      -8.108693     -4.322479      6.161461
  H      -6.569822     -5.174914      6.444193
  H      -7.750350     -5.814834      5.272751
  H      -8.569283     -3.295594      3.972161
  H      -8.006173     -4.656521      3.018489
  H      -7.112103     -1.734130      2.823766
  H      -6.141609     -3.028964      2.129508
  H      -7.619759     -1.851389      0.523833
  H      -9.600995     -1.541658      2.091435
  H      -9.977172     -3.246400      1.858592
  H     -10.191825     -0.951613     -0.123690
  H     -11.302938     -2.289934      0.161650
  H     -10.393630     -2.903109     -1.936782
  H      -8.819004     -2.191680     -1.591304
  H      -9.884828     -4.722492     -0.236491
  H      -8.758867     -4.732452     -1.591435
  H      -6.948478     -3.929843     -0.288536
  H      -7.841407     -4.851446      0.919351
  H      -3.061531     -5.654017      8.028768
  H      -2.853997     -4.231032      6.967359
  H      -4.228451     -5.320995      6.718669
  H      -2.233864     -8.318391      5.634606
  H      -2.699112     -7.909215      7.294561
  H      -3.869704     -7.690596      5.965990
  H      -0.718339     -6.481592      7.462829
  H      -0.257985     -6.724263      5.783539
  H      -0.534262     -4.071308      7.275809
  H      -0.682697     -4.124133      5.521595
  H       1.555706     -5.147768      5.324586
  H       1.712903     -4.822260      8.361744
  H       1.678682     -6.361665      7.491600
  H       4.019564     -5.739749      8.124943
  H       3.826584     -5.832624      6.370226
  H       5.119517     -3.799525      6.955203
  H       3.838845     -3.263874      8.051665
  H       3.644919     -2.053040      5.893111
  H       3.590701     -3.582579      5.007055
  H       1.290076     -2.672638      5.281784
  H       1.498705     -2.610412      7.035633
  N      -3.103144     -2.900351      4.973217
  H      -3.270304     -2.169309      5.670670
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068430490415
  N      -3.315762     -3.210206      2.059181
  C      -3.614867     -3.982976      0.847945
  C      -3.189538     -5.428530      0.989550
  N      -3.744860     -5.989829      2.226541
  C      -5.179606     -6.305625      2.140619
  C      -5.801065     -6.095920      3.511767
  N      -5.470287     -4.754197      4.003705
  Mo     -3.563002     -4.174448      3.837431
  N      -2.529655     -5.727129      4.646903
  C      -1.871193     -6.559018      3.648503
  C      -2.939112     -7.123016      2.723422
  H      -1.303746     -7.388096      4.099378
  H      -1.135181     -5.979834      3.056280
  H      -3.591956     -7.787621      3.305780
  H      -2.521919     -7.703182      1.878491
  H      -6.887759     -6.248947      3.423267
  H      -5.430486     -6.869432      4.212769
  H      -5.646880     -5.608694      1.431516
  H      -5.340888     -7.334915      1.767882
  H      -3.088629     -3.581633     -0.031482
  H      -4.694477     -3.929386      0.601062
  H      -2.094080     -5.468411      1.073638
  H      -3.488343     -6.024701      0.104353
  C      -3.717435     -1.158354      0.705567
  C      -2.787137     -1.851273      1.726669
  C      -2.724144     -0.918195      2.936442
  C      -1.360561     -1.979668      1.120805
  C      -0.336223     -2.640499      2.041875
  C       0.931807     -3.145492      1.344287
  C       0.684573     -4.346700      0.425221
  C       1.939537     -4.688209     -0.402978
  C       3.243828     -4.382978      0.364268
  C       3.032429     -4.547367      1.869953
  C       2.000655     -3.528415      2.392032
  C      -6.186544     -2.716772      5.237008
  C      -6.630173     -4.027402      4.585062
  C      -7.303714     -4.878723      5.680305
  C      -7.672804     -3.708698      3.476292
  C      -7.171432     -2.752434      2.392943
  C      -8.021939     -2.695656      1.114963
  C      -9.500288     -2.378820      1.368239
  C     -10.231996     -2.045191      0.050664
  C      -9.634479     -2.802206     -1.154209
  C      -9.079137     -4.158757     -0.716990
  C      -7.901386     -3.978641      0.262309
  C      -3.163645     -5.287770      7.003055
  C      -2.329395     -6.152089      6.052425
  C      -2.808505     -7.609669      6.237906
  C      -0.831560     -6.064530      6.447783
  C      -0.237827     -4.655992      6.383190
  C       1.287371     -4.616115      6.256538
  C       2.011106     -5.318822      7.413163
  C       3.534196     -5.257707      7.260043
  C       4.029484     -3.816552      7.109284
  C       3.311536     -3.104183      5.959491
  C       1.792137     -3.173119      6.127076
  H      -4.736884     -1.092057      1.113457
  H      -3.765305     -1.680773     -0.258693
  H      -3.357255     -0.138178      0.509931
  H      -2.360342      0.064693      2.601397
  H      -2.057318     -1.294949      3.717956
  H      -3.721021     -0.785828      3.379164
  H      -1.424853     -2.544763      0.177014
  H      -1.014196     -0.971002      0.838129
  H      -0.812010     -3.494568      2.557065
  H      -0.041886     -1.936668      2.838249
  H       1.331191     -2.324228      0.719008
  H      -0.168053     -4.164604     -0.246358
  H       0.397170     -5.206258      1.057732
  H       1.912040     -5.753062     -0.684372
  H       1.926924     -4.118780     -1.346032
  H       3.566073     -3.347788      0.161756
  H       4.056678     -5.033108      0.006587
  H       2.679958     -5.573600      2.069572
  H       3.982225     -4.439941      2.416002
  H       1.491725     -3.944046      3.276864
  H       2.509960     -2.613539      2.735579
  H      -5.536913     -2.910745      6.099998
  H      -5.633450     -2.080774      4.535460
  H      -7.076004     -2.169103      5.582769
  H      -8.110729     -4.306094      6.160119
  H      -6.568970     -5.150866      6.451892
  H      -7.744496     -5.803238      5.282498
  H      -8.566981     -3.290097      3.966945
  H      -8.002786     -4.655855      3.020152
  H      -7.109943     -1.734519      2.811552
  H      -6.139225     -3.032292      2.122840
  H      -7.616047     -1.862103      0.512793
  H      -9.596384     -1.542230      2.078947
  H      -9.975633     -3.247631      1.853668
  H     -10.184644     -0.961114     -0.138811
  H     -11.300203     -2.294572      0.152912
  H     -10.393778     -2.922804     -1.941682
  H      -8.817601     -2.211839     -1.602014
  H      -9.886248     -4.732511     -0.230577
  H      -8.762665     -4.753348     -1.587528
  H      -6.948951     -3.943502     -0.292337
  H      -7.840645     -4.860059      0.920863
  H      -3.052102     -5.663664      8.030946
  H      -2.855243     -4.238062      6.971467
  H      -4.227238     -5.332786      6.727488
  H      -2.236078     -8.322555      5.627504
  H      -2.696161     -7.914904      7.289339
  H      -3.870665     -7.694397      5.964696
  H      -0.716756     -6.491250      7.458028
  H      -0.257097     -6.727896      5.777500
  H      -0.532770     -4.079569      7.277436
  H      -0.682072     -4.129155      5.522707
  H       1.556336     -5.151580      5.322882
  H       1.716475     -4.828371      8.360070
  H       1.682479     -6.367288      7.488439
  H       4.023954     -5.743682      8.119186
  H       3.828383     -5.834397      6.364553
  H       5.119838     -3.800237      6.951598
  H       3.838637     -3.267784      8.049124
  H       3.642547     -2.055399      5.890947
  H       3.589133     -3.584849      5.004476
  H       1.287790     -2.677577      5.281837
  H       1.498690     -2.615358      7.035817
  N      -3.097451     -2.902576      4.982617
  H      -3.275245     -2.173461      5.679683
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068443101943
  N      -3.314924     -3.207826      2.060907
  C      -3.615358     -3.978776      0.849407
  C      -3.193162     -5.425369      0.988924
  N      -3.747380     -5.986813      2.226246
  C      -5.182520     -6.301167      2.142437
  C      -5.801044     -6.091399      3.514824
  N      -5.469788     -4.749385      4.005405
  Mo     -3.562714     -4.171794      3.839307
  N      -2.528461     -5.724675      4.645320
  C      -1.872100     -6.556554      3.645572
  C      -2.941492     -7.120271      2.722101
  H      -1.303342     -7.385461      4.094987
  H      -1.137705     -5.976254      3.052429
  H      -3.593862     -7.784695      3.305111
  H      -2.525139     -7.700456      1.876716
  H      -6.887843     -6.245281      3.429532
  H      -5.427686     -6.863740      4.215649
  H      -5.649799     -5.602681      1.434820
  H      -5.345710     -7.329903      1.768949
  H      -3.087593     -3.577902     -0.029446
  H      -4.694877     -3.921939      0.602480
  H      -2.097622     -5.467567      1.070952
  H      -3.494866     -6.019575      0.103438
  C      -3.715475     -1.154594      0.709021
  C      -2.785815     -1.848554      1.730105
  C      -2.723221     -0.917201      2.941115
  C      -1.359284     -1.976894      1.124638
  C      -0.334548     -2.637207      2.045743
  C       0.932789     -3.143256      1.347617
  C       0.684444     -4.344291      0.428548
  C       1.939101     -4.687684     -0.399339
  C       3.243692     -4.383301      0.367645
  C       3.031912     -4.547451      1.873299
  C       2.001956     -3.526581      2.395107
  C      -6.186383     -2.707315      5.230356
  C      -6.630588     -4.020418      4.583337
  C      -7.303686     -4.867706      5.681919
  C      -7.672602     -3.706230      3.473282
  C      -7.172060     -2.753443      2.386487
  C      -8.024416     -2.700414      1.109508
  C      -9.502258     -2.382306      1.363916
  C     -10.235313     -2.051995      0.046351
  C      -9.641622     -2.814887     -1.156843
  C      -9.085524     -4.169699     -0.715117
  C      -7.905003     -3.985689      0.260004
  C      -3.160280     -5.290927      7.003732
  C      -2.327814     -6.153479      6.049803
  C      -2.807412     -7.611012      6.232970
  C      -0.829224     -6.067681      6.443964
  C      -0.235143     -4.659151      6.382595
  C       1.289953     -4.618941      6.256053
  C       2.014110     -5.324080      7.410735
  C       3.537113     -5.262461      7.256949
  C       4.032206     -3.820897      7.109091
  C       3.313693     -3.106047      5.961116
  C       1.794335     -3.175416      6.129391
  H      -4.736375     -1.093253      1.113976
  H      -3.758699     -1.673485     -0.257407
  H      -3.357948     -0.132570      0.518442
  H      -2.357400      0.065607      2.608204
  H      -2.058429     -1.296554      3.723131
  H      -3.720729     -0.784093      3.382239
  H      -1.423747     -2.542446      0.181164
  H      -1.012923     -0.968281      0.841797
  H      -0.810440     -3.490880      2.561492
  H      -0.039626     -1.932684      2.841222
  H       1.332540     -2.322287      0.722170
  H      -0.167791     -4.161200     -0.243117
  H       0.396182     -5.203422      1.061244
  H       1.910628     -5.752903     -0.679224
  H       1.927177     -4.119275     -1.342989
  H       3.566376     -3.348232      0.165209
  H       4.056034     -5.034027      0.009985
  H       2.677249     -5.572978      2.072612
  H       3.981807     -4.441773      2.419473
  H       1.493102     -3.940654      3.280699
  H       2.513113     -2.612118      2.736899
  H      -5.537764     -2.898761      6.094574
  H      -5.632489     -2.074597      4.526506
  H      -7.075376     -2.157336      5.573680
  H      -8.110520     -4.293202      6.159803
  H      -6.568483     -5.136885      6.454036
  H      -7.744697     -5.793715      5.287982
  H      -8.566656     -3.285892      3.962661
  H      -8.002453     -4.654987      3.020338
  H      -7.110365     -1.734120      2.801517
  H      -6.140352     -3.034520      2.116138
  H      -7.619104     -1.868565      0.504545
  H      -9.597002     -1.543544      2.072198
  H      -9.977225     -3.249681      1.852233
  H     -10.185135     -0.968745     -0.147018
  H     -11.303959     -2.298260      0.151203
  H     -10.403274     -2.939004     -1.941443
  H      -8.825792     -2.226850     -1.609557
  H      -9.891446     -4.740855     -0.223711
  H      -8.771698     -4.768319     -1.583824
  H      -6.954585     -3.950464     -0.298051
  H      -7.841113     -4.865321      0.920617
  H      -3.046388     -5.669260      8.030467
  H      -2.851659     -4.241279      6.974312
  H      -4.224343     -5.335830      6.730065
  H      -2.238019     -8.323311      5.619074
  H      -2.690977     -7.917860      7.283463
  H      -3.870756     -7.694468      5.964089
  H      -0.713917     -6.496972      7.453048
  H      -0.255108     -6.729029      5.771446
  H      -0.530237     -4.084662      7.277972
  H      -0.679285     -4.130962      5.522908
  H       1.558955     -5.152189      5.321101
  H       1.720068     -4.835369      8.358711
  H       1.685684     -6.372763      7.483727
  H       4.027408     -5.750249      8.114719
  H       3.830658     -5.836899      6.359809
  H       5.122476     -3.804085      6.951125
  H       3.841276     -3.274320      8.050202
  H       3.644611     -2.057128      5.894637
  H       3.590884     -3.585047      5.005168
  H       1.289415     -2.678227      5.285555
  H       1.501812     -2.619899      7.039779
  N      -3.095990     -2.902729      4.987677
  H      -3.276875     -2.177525      5.688127
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068454960572
  N      -3.314234     -3.208085      2.062840
  C      -3.615629     -3.977770      0.851097
  C      -3.195918     -5.425257      0.989098
  N      -3.749417     -5.986984      2.226554
  C      -5.185061     -6.299857      2.144522
  C      -5.801213     -6.089479      3.517848
  N      -5.470172     -4.746730      4.006522
  Mo     -3.562948     -4.171033      3.841775
  N      -2.528411     -5.724645      4.645716
  C      -1.873271     -6.556174      3.644847
  C      -2.943331     -7.120325      2.722269
  H      -1.303255     -7.384820      4.093093
  H      -1.140520     -5.974237      3.051335
  H      -3.595208     -7.784863      3.305666
  H      -2.527078     -7.700444      1.876771
  H      -6.888165     -6.243818      3.435353
  H      -5.425454     -6.860128      4.219132
  H      -5.652511     -5.600687      1.437774
  H      -5.349539     -7.328501      1.771235
  H      -3.086289     -3.577212     -0.027029
  H      -4.694994     -3.918430      0.603870
  H      -2.100321     -5.469505      1.069107
  H      -3.500501     -6.017756      0.103468
  C      -3.715315     -1.153950      0.712304
  C      -2.785514     -1.848156      1.733417
  C      -2.723346     -0.917572      2.944850
  C      -1.359182     -1.975971      1.127574
  C      -0.333229     -2.634194      2.048884
  C       0.933335     -3.141004      1.349882
  C       0.684262     -4.342720      0.431880
  C       1.938356     -4.687304     -0.396408
  C       3.243620     -4.382267      0.369135
  C       3.032638     -4.545266      1.875069
  C       2.003909     -3.523029      2.396511
  C      -6.187135     -2.700437      5.224274
  C      -6.631396     -4.015591      4.581363
  C      -7.304657     -4.859318      5.682576
  C      -7.672733     -3.705132      3.469936
  C      -7.173207     -2.753108      2.381965
  C      -8.026510     -2.702065      1.105468
  C      -9.504474     -2.385110      1.360461
  C     -10.237967     -2.055766      0.042986
  C      -9.646046     -2.820880     -1.159800
  C      -9.087878     -4.174391     -0.716506
  C      -7.906042     -3.987632      0.256460
  C      -3.156911     -5.292523      7.005305
  C      -2.326236     -6.154719      6.049668
  C      -2.805760     -7.612254      6.232398
  C      -0.826846     -6.069710      6.441844
  C      -0.232880     -4.661092      6.381899
  C       1.292126     -4.620632      6.255363
  C       2.016737     -5.328013      7.408209
  C       3.539665     -5.266462      7.253507
  C       4.035179     -3.824829      7.107556
  C       3.315857     -3.107539      5.961603
  C       1.796554     -3.176812      6.131041
  H      -4.737492     -1.097344      1.114648
  H      -3.754139     -1.669789     -0.256005
  H      -3.360793     -0.130086      0.526035
  H      -2.355886      0.065025      2.613255
  H      -2.060320     -1.298774      3.727503
  H      -3.721410     -0.783764      3.384554
  H      -1.423699     -2.542703      0.184874
  H      -1.013874     -0.967294      0.843568
  H      -0.808460     -3.487237      2.566258
  H      -0.037500     -1.928225      2.842714
  H       1.332167     -2.320429      0.723255
  H      -0.168233     -4.159966     -0.239492
  H       0.396285     -5.201292      1.065479
  H       1.909528     -5.753064     -0.674248
  H       1.925967     -4.120459     -1.340985
  H       3.565963     -3.347226      0.165908
  H       4.055674     -5.033234      0.011312
  H       2.676850     -5.570286      2.075027
  H       3.982872     -4.440090      2.420738
  H       1.496138     -3.935380      3.283528
  H       2.516222     -2.608266      2.735754
  H      -5.540149     -2.889928      6.090117
  H      -5.631874     -2.070712      4.518823
  H      -7.075777     -2.148115      5.564742
  H      -8.110472     -4.282366      6.159308
  H      -6.569065     -5.127020      6.454828
  H      -7.747224     -5.785957      5.291932
  H      -8.567516     -3.284837      3.958128
  H      -8.001368     -4.654975      3.018358
  H      -7.112290     -1.733189      2.795528
  H      -6.141558     -3.034103      2.111593
  H      -7.622472     -1.870090      0.499752
  H      -9.599705     -1.546088      2.068357
  H      -9.978493     -3.252821      1.849109
  H     -10.186109     -0.972815     -0.151643
  H     -11.306885     -2.300356      0.148912
  H     -10.409181     -2.947482     -1.942526
  H      -8.831564     -2.233082     -1.615258
  H      -9.892540     -4.745494     -0.222961
  H      -8.774683     -4.774139     -1.584664
  H      -6.956870     -3.950491     -0.303583
  H      -7.839118     -4.866881      0.917286
  H      -3.041068     -5.671333      8.031668
  H      -2.847786     -4.243070      6.975845
  H      -4.221428     -5.337621      6.733426
  H      -2.239496     -8.324239      5.615229
  H      -2.684794     -7.920179      7.282078
  H      -3.870349     -7.694992      5.968189
  H      -0.710186     -6.500331      7.450195
  H      -0.253463     -6.729751      5.767509
  H      -0.528245     -4.087527      7.277767
  H      -0.677153     -4.132164      5.522693
  H       1.560982     -5.152041      5.319257
  H       1.723613     -4.840628      8.357183
  H       1.688268     -6.376785      7.479488
  H       4.030408     -5.755770      8.110128
  H       3.832206     -5.839353      6.355020
  H       5.125295     -3.808233      6.948659
  H       3.845098     -3.279857      8.049816
  H       3.647024     -2.058615      5.896819
  H       3.591986     -3.585158      5.004642
  H       1.290785     -2.677707      5.288894
  H       1.505308     -2.623458      7.043185
  N      -3.095697     -2.904001      4.992556
  H      -3.284834     -2.182056      5.694383
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068463414745
  N      -3.313294     -3.208802      2.063615
  C      -3.616265     -3.977578      0.851693
  C      -3.198255     -5.425758      0.988644
  N      -3.750789     -5.987692      2.226424
  C      -5.186828     -6.299639      2.146239
  C      -5.801277     -6.088268      3.520217
  N      -5.470788     -4.744524      4.006993
  Mo     -3.563275     -4.170212      3.843247
  N      -2.527495     -5.724225      4.645727
  C      -1.873337     -6.555097      3.643552
  C      -2.944055     -7.120445      2.722208
  H      -1.301675     -7.383183      4.090763
  H      -1.142605     -5.971508      3.049320
  H      -3.595012     -7.785177      3.306410
  H      -2.528033     -7.700696      1.876682
  H      -6.888357     -6.242826      3.439724
  H      -5.423880     -6.857390      4.222123
  H      -5.654830     -5.600742      1.439685
  H      -5.351974     -7.328597      1.773994
  H      -3.086358     -3.577139     -0.026165
  H      -4.695614     -3.916701      0.604836
  H      -2.102603     -5.471631      1.066507
  H      -3.505613     -6.017121      0.103194
  C      -3.716075     -1.154143      0.713990
  C      -2.785617     -1.848227      1.734890
  C      -2.723410     -0.917941      2.946425
  C      -1.359521     -1.975433      1.128273
  C      -0.332329     -2.630799      2.050257
  C       0.933594     -3.138857      1.350956
  C       0.684034     -4.342401      0.435492
  C       1.937593     -4.688554     -0.393039
  C       3.243509     -4.381623      0.370616
  C       3.033594     -4.541845      1.877051
  C       2.005578     -3.518220      2.397088
  C      -6.188332     -2.695132      5.219423
  C      -6.632049     -4.011905      4.579662
  C      -7.305507     -4.853022      5.682811
  C      -7.673171     -3.704458      3.467127
  C      -7.174477     -2.752681      2.378525
  C      -8.028559     -2.702702      1.102469
  C      -9.506638     -2.386861      1.358161
  C     -10.240507     -2.057718      0.040948
  C      -9.650786     -2.825031     -1.161653
  C      -9.090711     -4.177414     -0.717172
  C      -7.907379     -3.988269      0.253452
  C      -3.154082     -5.293936      7.006186
  C      -2.324276     -6.155325      6.049305
  C      -2.803400     -7.613133      6.230891
  C      -0.824454     -6.070874      6.440296
  C      -0.230469     -4.662191      6.381798
  C       1.294548     -4.621841      6.255499
  C       2.018995     -5.331681      7.406878
  C       3.541960     -5.270680      7.252040
  C       4.038401     -3.829165      7.108159
  C       3.318978     -3.109268      5.963951
  C       1.799653     -3.178010      6.133803
  H      -4.738984     -1.100825      1.114877
  H      -3.752071     -1.667928     -0.255572
  H      -3.363951     -0.128939      0.530441
  H      -2.354199      0.064211      2.615542
  H      -2.061982     -1.300594      3.729772
  H      -3.721801     -0.782988      3.385097
  H      -1.423944     -2.543867      0.186647
  H      -1.015717     -0.966744      0.842379
  H      -0.806846     -3.482679      2.570141
  H      -0.035732     -1.922827      2.841951
  H       1.331201     -2.319278      0.722182
  H      -0.168886     -4.161106     -0.235753
  H       0.396553     -5.199825      1.070876
  H       1.908694     -5.755071     -0.668037
  H       1.924390     -4.124145     -1.339068
  H       3.565336     -3.346795      0.165380
  H       4.055434     -5.032981      0.013222
  H       2.677370     -5.566348      2.078944
  H       3.984147     -4.436044      2.422050
  H       1.499001     -3.928218      3.285896
  H       2.518447     -2.602614      2.733254
  H      -5.543099     -2.882823      6.086995
  H      -5.631583     -2.067750      4.513050
  H      -7.077017     -2.141078      5.556906
  H      -8.110241     -4.274023      6.158953
  H      -6.569560     -5.119982      6.455015
  H      -7.749677     -5.779904      5.294540
  H      -8.568809     -3.284652      3.954293
  H      -8.000594     -4.655130      3.016444
  H      -7.113790     -1.732504      2.791400
  H      -6.142870     -3.033686      2.107916
  H      -7.625744     -1.870385      0.496352
  H      -9.602369     -1.548000      2.066195
  H      -9.979943     -3.255008      1.846756
  H     -10.186623     -0.975040     -0.154718
  H     -11.309819     -2.300078      0.148081
  H     -10.415618     -2.953775     -1.942362
  H      -8.837662     -2.237666     -1.620118
  H      -9.894114     -4.748563     -0.221621
  H      -8.778344     -4.778109     -1.584996
  H      -6.959477     -3.949357     -0.308630
  H      -7.837320     -4.867410      0.914124
  H      -3.037365     -5.673253      8.032295
  H      -2.844635     -4.244608      6.976800
  H      -4.218846     -5.339037      6.735234
  H      -2.238642     -8.324287      5.611357
  H      -2.680058     -7.922693      7.279846
  H      -3.868617     -7.695562      5.968995
  H      -0.706840     -6.502640      7.448039
  H      -0.251736     -6.730046      5.764587
  H      -0.526042     -4.089550      7.278213
  H      -0.674666     -4.132094      5.523252
  H       1.563259     -5.151591      5.318354
  H       1.726417     -4.845710      8.356787
  H       1.690105     -6.380428      7.476422
  H       4.032519     -5.761605      8.107839
  H       3.833911     -5.842319      6.352531
  H       5.128440     -3.813180      6.948670
  H       3.849212     -3.285629      8.051468
  H       3.650728     -2.060424      5.901029
  H       3.594284     -3.585365      5.005970
  H       1.293608     -2.676691      5.293135
  H       1.509149     -2.626642      7.047434
  N      -3.096332     -2.903895      4.995498
  H      -3.293559     -2.185817      5.699247
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068469764125
  N      -3.311115     -3.209857      2.065476
  C      -3.615654     -3.977564      0.853052
  C      -3.199103     -5.426415      0.988844
  N      -3.751216     -5.988860      2.226544
  C      -5.187506     -6.299942      2.147404
  C      -5.801297     -6.087691      3.521622
  N      -5.471228     -4.743190      4.007332
  Mo     -3.563167     -4.170376      3.845148
  N      -2.527526     -5.725750      4.646760
  C      -1.873484     -6.555410      3.643334
  C      -2.944249     -7.121348      2.722232
  H      -1.300521     -7.383142      4.089564
  H      -1.144258     -5.970340      3.048867
  H      -3.594720     -7.786482      3.306544
  H      -2.528098     -7.701467      1.876673
  H      -6.888421     -6.242330      3.442030
  H      -5.423174     -6.856036      4.223846
  H      -5.655697     -5.601470      1.440601
  H      -5.353183     -7.329181      1.776107
  H      -3.085686     -3.576883     -0.024643
  H      -4.695014     -3.915647      0.606707
  H      -2.103458     -5.473791      1.065333
  H      -3.508388     -6.016630      0.103265
  C      -3.715732     -1.154398      0.717312
  C      -2.784354     -1.848723      1.737269
  C      -2.721280     -0.918690      2.948939
  C      -1.358643     -1.975285      1.129346
  C      -0.330278     -2.628972      2.051231
  C       0.934994     -3.137914      1.351319
  C       0.684595     -4.342284      0.437214
  C       1.937532     -4.689336     -0.391975
  C       3.244095     -4.381777      0.370320
  C       3.035182     -4.540758      1.877054
  C       2.007957     -3.516211      2.396775
  C      -6.189417     -2.691895      5.216160
  C      -6.632463     -4.009731      4.578395
  C      -7.306388     -4.849228      5.682574
  C      -7.673534     -3.704152      3.465036
  C      -7.175168     -2.752433      2.376244
  C      -8.029613     -2.702513      1.100451
  C      -9.507690     -2.386957      1.356589
  C     -10.241513     -2.057220      0.039605
  C      -9.654047     -2.826692     -1.162833
  C      -9.093187     -4.178467     -0.717420
  C      -7.908586     -3.988078      0.251341
  C      -3.153597     -5.296653      7.007152
  C      -2.323432     -6.157237      6.050052
  C      -2.801434     -7.615568      6.231073
  C      -0.823582     -6.071924      6.440408
  C      -0.230447     -4.662889      6.381790
  C       1.294536     -4.621855      6.255009
  C       2.019689     -5.332016      7.405792
  C       3.542606     -5.270621      7.250345
  C       4.038782     -3.829019      7.106515
  C       3.318454     -3.108747      5.963156
  C       1.799260     -3.177898      6.133929
  H      -4.738733     -1.102800      1.118175
  H      -3.750899     -1.666767     -0.253050
  H      -3.364972     -0.128437      0.535266
  H      -2.350318      0.062895      2.618305
  H      -2.061044     -1.302523      3.732705
  H      -3.719640     -0.782184      3.387243
  H      -1.423393     -2.544654      0.188323
  H      -1.016136     -0.966524      0.842120
  H      -0.804187     -3.480000      2.572988
  H      -0.032696     -1.919848      2.841532
  H       1.331788     -2.318883      0.721296
  H      -0.168726     -4.161533     -0.233722
  H       0.397297     -5.199152      1.073407
  H       1.908285     -5.756162     -0.665793
  H       1.923649     -4.126022     -1.338653
  H       3.565873     -3.347118      0.164099
  H       4.055712     -5.033424      0.012724
  H       2.678526     -5.564933      2.079913
  H       3.986043     -4.435020      2.421536
  H       1.502266     -3.924871      3.286711
  H       2.521356     -2.600297      2.731370
  H      -5.545983     -2.878050      6.085436
  H      -5.631029     -2.066260      4.509503
  H      -7.078442     -2.136643      5.550720
  H      -8.110575     -4.269038      6.158211
  H      -6.570426     -5.115848      6.454915
  H      -7.751380     -5.776184      5.295372
  H      -8.569938     -3.284963      3.951385
  H      -7.999909     -4.655357      3.014772
  H      -7.114103     -1.732284      2.789110
  H      -6.143657     -3.033624      2.105333
  H      -7.627326     -1.870040      0.494180
  H      -9.603581     -1.548452      2.065054
  H      -9.980989     -3.255316      1.844838
  H     -10.185220     -0.974790     -0.156834
  H     -11.311349     -2.296877      0.147662
  H     -10.420370     -2.956721     -1.941877
  H      -8.841768     -2.240214     -1.623947
  H      -9.895849     -4.749315     -0.220328
  H      -8.781802     -4.780037     -1.585013
  H      -6.961564     -3.948492     -0.312196
  H      -7.836603     -4.867211      0.911851
  H      -3.036481     -5.675609      8.033352
  H      -2.844851     -4.247106      6.977166
  H      -4.218425     -5.342573      6.736525
  H      -2.236362     -8.325803      5.610761
  H      -2.677672     -7.926114      7.279708
  H      -3.866661     -7.698621      5.969321
  H      -0.705060     -6.503706      7.448037
  H      -0.251074     -6.730833      5.764253
  H      -0.526135     -4.090455      7.278335
  H      -0.675170     -4.132618      5.523609
  H       1.563053     -5.151081      5.317503
  H       1.727425     -4.846572      8.356087
  H       1.691135     -6.380879      7.475151
  H       4.033556     -5.761622      8.105890
  H       3.834345     -5.842115      6.350661
  H       5.128704     -3.812975      6.946120
  H       3.850440     -3.285723      8.050141
  H       3.649951     -2.059802      5.900520
  H       3.593082     -3.584267      5.004672
  H       1.292450     -2.675944      5.294056
  H       1.509066     -2.627276      7.048141
  N      -3.096914     -2.905062      4.999113
  H      -3.300770     -2.191211      5.705412
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068473352744
  N      -3.309523     -3.210513      2.066023
  C      -3.615786     -3.977747      0.853473
  C      -3.200177     -5.427011      0.988588
  N      -3.751650     -5.989468      2.226521
  C      -5.188017     -6.300063      2.148574
  C      -5.801319     -6.086500      3.522908
  N      -5.471242     -4.741384      4.007609
  Mo     -3.562708     -4.169923      3.845738
  N      -2.527450     -5.726615      4.647099
  C      -1.873431     -6.555185      3.642629
  C      -2.944430     -7.121646      2.722081
  H      -1.299226     -7.382552      4.087995
  H      -1.145498     -5.969191      3.047551
  H      -3.594487     -7.786832      3.306821
  H      -2.528460     -7.701996      1.876580
  H      -6.888443     -6.241250      3.443825
  H      -5.422917     -6.854418      4.225400
  H      -5.656440     -5.602360      1.441136
  H      -5.354268     -7.329667      1.778532
  H      -3.086587     -3.576954     -0.024595
  H      -4.695330     -3.915423      0.608190
  H      -2.104518     -5.475468      1.063953
  H      -3.510827     -6.016636      0.103072
  C      -3.716743     -1.154786      0.718624
  C      -2.784245     -1.848888      1.737607
  C      -2.720564     -0.919143      2.949537
  C      -1.358770     -1.974430      1.128759
  C      -0.329496     -2.626577      2.050663
  C       0.935360     -3.136363      1.350577
  C       0.684380     -4.341938      0.438251
  C       1.936825     -4.689911     -0.391355
  C       3.243833     -4.381422      0.369808
  C       3.035767     -4.538588      1.876840
  C       2.008922     -3.513306      2.395827
  C      -6.189912     -2.688858      5.213993
  C      -6.632403     -4.007529      4.577711
  C      -7.306526     -4.845994      5.682632
  C      -7.673718     -3.703227      3.463997
  C      -7.175419     -2.752204      2.374624
  C      -8.030037     -2.702561      1.099003
  C      -9.508027     -2.386628      1.355278
  C     -10.241698     -2.056834      0.038323
  C      -9.656249     -2.828873     -1.163538
  C      -9.095274     -4.180118     -0.716663
  C      -7.909671     -3.988680      0.250591
  C      -3.153166     -5.299377      7.007759
  C      -2.322390     -6.158613      6.050013
  C      -2.799309     -7.617476      6.229947
  C      -0.822581     -6.072784      6.440099
  C      -0.229515     -4.663722      6.381740
  C       1.295550     -4.622683      6.255364
  C       2.020258     -5.333164      7.406322
  C       3.543269     -5.271741      7.251650
  C       4.039541     -3.830134      7.108370
  C       3.319676     -3.109600      5.964908
  C       1.800449     -3.178775      6.135070
  H      -4.739463     -1.103957      1.120306
  H      -3.752255     -1.666694     -0.251960
  H      -3.366840     -0.128484      0.536781
  H      -2.348325      0.062016      2.619031
  H      -2.061234     -1.303677      3.733726
  H      -3.718858     -0.781400      3.387620
  H      -1.423510     -2.544574      0.188200
  H      -1.017596     -0.965536      0.840480
  H      -0.802867     -3.476824      2.574153
  H      -0.031323     -1.916343      2.839778
  H       1.331553     -2.318106      0.719197
  H      -0.169347     -4.162117     -0.232461
  H       0.397352     -5.198053      1.075554
  H       1.907422     -5.757008     -0.664100
  H       1.922292     -4.127658     -1.338659
  H       3.565601     -3.347050      0.162140
  H       4.055243     -5.033484      0.012461
  H       2.679119     -5.562481      2.081149
  H       3.986872     -4.432354      2.420806
  H       1.503828     -3.920669      3.286698
  H       2.522466     -2.596961      2.729054
  H      -5.547963     -2.873521      6.084708
  H      -5.630124     -2.064587      4.507214
  H      -7.079397     -2.132854      5.546049
  H      -8.110475     -4.265275      6.157996
  H      -6.570532     -5.112381      6.455041
  H      -7.751758     -5.773017      5.295826
  H      -8.570477     -3.284239      3.949841
  H      -7.999494     -4.654930      3.014399
  H      -7.113603     -1.731980      2.787231
  H      -6.144065     -3.033838      2.103488
  H      -7.627815     -1.870470      0.492186
  H      -9.603813     -1.548080      2.063734
  H      -9.981654     -3.254748      1.843649
  H     -10.183181     -0.974733     -0.159325
  H     -11.312031     -2.293896      0.147214
  H     -10.423763     -2.960033     -1.941238
  H      -8.844462     -2.243663     -1.627132
  H      -9.897518     -4.750217     -0.218058
  H      -8.784880     -4.782931     -1.583761
  H      -6.963198     -3.949525     -0.313917
  H      -7.836744     -4.867401      0.911568
  H      -3.036292     -5.678962      8.033746
  H      -2.845028     -4.249606      6.978412
  H      -4.217936     -5.345483      6.736885
  H      -2.233237     -8.326553      5.609206
  H      -2.676025     -7.929166      7.278298
  H      -3.864288     -7.701148      5.967353
  H      -0.703648     -6.504770      7.447597
  H      -0.250353     -6.731722      5.763690
  H      -0.525387     -4.091441      7.278345
  H      -0.673999     -4.133019      5.523741
  H       1.564317     -5.151714      5.317837
  H       1.727483     -4.848162      8.356681
  H       1.691683     -6.382051      7.475320
  H       4.033723     -5.762896      8.107410
  H       3.835599     -5.843209      6.352150
  H       5.129527     -3.814154      6.948272
  H       3.851112     -3.286968      8.052032
  H       3.651219     -2.060633      5.902662
  H       3.594600     -3.584699      5.006306
  H       1.293998     -2.676370      5.295215
  H       1.509670     -2.628402      7.049249
  N      -3.096671     -2.904844      5.000239
  H      -3.305673     -2.194443      5.708639
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068474549490
  N      -3.307927     -3.211128      2.067821
  C      -3.614675     -3.977779      0.854902
  C      -3.199835     -5.427336      0.989337
  N      -3.751673     -5.990062      2.226962
  C      -5.187999     -6.300260      2.148772
  C      -5.801834     -6.086235      3.522841
  N      -5.471478     -4.741217      4.007860
  Mo     -3.562592     -4.170626      3.846846
  N      -2.528288     -5.728559      4.648077
  C      -1.873958     -6.556379      3.643157
  C      -2.944834     -7.122512      2.722333
  H      -1.299270     -7.383694      4.087981
  H      -1.146357     -5.970020      3.048023
  H      -3.595168     -7.787613      3.306879
  H      -2.528842     -7.702942      1.876879
  H      -6.888913     -6.240856      3.443109
  H      -5.424082     -6.854539      4.225296
  H      -5.655993     -5.602722      1.440826
  H      -5.354671     -7.329882      1.778979
  H      -3.085674     -3.576695     -0.023142
  H      -4.694258     -3.915067      0.609905
  H      -2.104219     -5.476528      1.064846
  H      -3.510531     -6.016335      0.103420
  C      -3.716224     -1.154769      0.721606
  C      -2.783160     -1.849229      1.739605
  C      -2.718749     -0.919925      2.951913
  C      -1.357880     -1.974180      1.130060
  C      -0.328135     -2.626632      2.051215
  C       0.936328     -3.136611      1.350544
  C       0.684594     -4.341877      0.438031
  C       1.936576     -4.689786     -0.392292
  C       3.243943     -4.382056      0.368573
  C       3.036444     -4.539620      1.875610
  C       2.010012     -3.514313      2.395379
  C      -6.190249     -2.688713      5.213907
  C      -6.632751     -4.007367      4.577524
  C      -7.307429     -4.845732      5.682216
  C      -7.673827     -3.702713      3.463614
  C      -7.174727     -2.752362      2.374087
  C      -8.029043     -2.702249      1.098340
  C      -9.506816     -2.385022      1.354280
  C     -10.239864     -2.054779      0.037162
  C      -9.655804     -2.828773     -1.164155
  C      -9.095852     -4.180076     -0.716218
  C      -7.909799     -3.988851      0.250479
  C      -3.154101     -5.301820      7.008404
  C      -2.322564     -6.160499      6.050759
  C      -2.798377     -7.619733      6.231023
  C      -0.822856     -6.073364      6.440626
  C      -0.230665     -4.664025      6.381298
  C       1.294341     -4.622068      6.254280
  C       2.019967     -5.331146      7.405579
  C       3.542876     -5.268608      7.250420
  C       4.037928     -3.826692      7.106026
  C       3.317169     -3.107625      5.962190
  C       1.798090     -3.177889      6.132894
  H      -4.738520     -1.103652      1.124336
  H      -3.752873     -1.666531     -0.248990
  H      -3.366135     -0.128571      0.539571
  H      -2.345889      0.061056      2.621496
  H      -2.059669     -1.304894      3.736059
  H      -3.716852     -0.781465      3.390212
  H      -1.422953     -2.543930      0.189257
  H      -1.017125     -0.965116      0.841977
  H      -0.801351     -3.476819      2.574916
  H      -0.029498     -1.916553      2.840316
  H       1.332613     -2.318370      0.719235
  H      -0.169422     -4.161687     -0.232222
  H       0.397644     -5.198125      1.075167
  H       1.906771     -5.756654     -0.665854
  H       1.921762     -4.126872     -1.339199
  H       3.566093     -3.347789      0.161023
  H       4.054984     -5.034318      0.010735
  H       2.679726     -5.563500      2.079829
  H       3.987789     -4.433779      2.419230
  H       1.505026     -3.921946      3.286177
  H       2.523804     -2.598264      2.729041
  H      -5.549316     -2.873105      6.085434
  H      -5.629348     -2.064931      4.507565
  H      -7.079960     -2.132341      5.544730
  H      -8.111380     -4.264994      6.157508
  H      -6.571731     -5.112549      6.454750
  H      -7.752638     -5.772510      5.294810
  H      -8.570500     -3.283345      3.949213
  H      -7.999755     -4.654436      3.014166
  H      -7.111940     -1.732173      2.786686
  H      -6.143568     -3.034789      2.103042
  H      -7.626019     -1.870729      0.491293
  H      -9.602102     -1.546349      2.062665
  H      -9.981355     -3.252649      1.842640
  H     -10.179288     -0.972927     -0.161236
  H     -11.310663     -2.289615      0.146242
  H     -10.423868     -2.960071     -1.941297
  H      -8.843786     -2.244893     -1.629011
  H      -9.898346     -4.749121     -0.216834
  H      -8.786289     -4.783887     -1.582916
  H      -6.963417     -3.950784     -0.314262
  H      -7.837293     -4.867275      0.911902
  H      -3.037557     -5.681461      8.034382
  H      -2.846659     -4.251796      6.979346
  H      -4.218737     -5.348322      6.737049
  H      -2.231280     -8.328381      5.610745
  H      -2.675502     -7.931164      7.279480
  H      -3.863107     -7.704326      5.967756
  H      -0.703440     -6.504746      7.448335
  H      -0.250444     -6.732469      5.764495
  H      -0.526503     -4.091413      7.277702
  H      -0.675745     -4.134018      5.523193
  H       1.563122     -5.151593      5.317071
  H       1.726993     -4.845845      8.355701
  H       1.692229     -6.380248      7.475410
  H       4.033947     -5.758759      8.106412
  H       3.835535     -5.840553      6.351349
  H       5.127859     -3.809926      6.945581
  H       3.849435     -3.282966      8.049327
  H       3.647855     -2.058433      5.899030
  H       3.592209     -3.583100      5.003817
  H       1.291068     -2.676496      5.292756
  H       1.506990     -2.626960      7.046616
  N      -3.097031     -2.906450      5.002598
  H      -3.307970     -2.199116      5.713540
121
Coordinates from ORCA-job /scratch/magstr/orcajob__5655496-4DsR/orca E -5893.068475435973
  N      -3.307503     -3.211321      2.067999
  C      -3.614366     -3.978012      0.855153
  C      -3.199867     -5.427611      0.989537
  N      -3.751926     -5.990138      2.227145
  C      -5.188216     -6.300093      2.148953
  C      -5.802164     -6.085517      3.522909
  N      -5.471355     -4.740680      4.007917
  Mo     -3.562384     -4.170612      3.846667
  N      -2.528877     -5.729189      4.648159
  C      -1.874453     -6.556884      3.643271
  C      -2.945425     -7.122789      2.722520
  H      -1.299619     -7.384198      4.087899
  H      -1.146847     -5.970658      3.047931
  H      -3.596054     -7.787500      3.307183
  H      -2.529643     -7.703543      1.877176
  H      -6.889238     -6.240023      3.442864
  H      -5.424869     -6.854043      4.225432
  H      -5.655953     -5.602708      1.440638
  H      -5.355313     -7.329739      1.779429
  H      -3.085567     -3.576954     -0.023025
  H      -4.694009     -3.915164      0.610368
  H      -2.104265     -5.477089      1.065283
  H      -3.510339     -6.016503      0.103484
  C      -3.716753     -1.154976      0.721957
  C      -2.783367     -1.849221      1.739673
  C      -2.719051     -0.920181      2.952226
  C      -1.358063     -1.973598      1.130133
  C      -0.328158     -2.626061      2.051062
  C       0.936201     -3.136060      1.350260
  C       0.684296     -4.341421      0.437907
  C       1.936079     -4.689176     -0.392731
  C       3.243579     -4.381606      0.367986
  C       3.036409     -4.538967      1.875057
  C       2.009912     -3.513822      2.395045
  C      -6.189961     -2.688027      5.213794
  C      -6.632668     -4.006723      4.577478
  C      -7.307372     -4.844976      5.682220
  C      -7.673728     -3.701914      3.463671
  C      -7.174341     -2.752243      2.373734
  C      -8.028566     -2.702374      1.097946
  C      -9.506211     -2.384403      1.353639
  C     -10.239022     -2.054486      0.036345
  C      -9.655515     -2.829685     -1.164470
  C      -9.096046     -4.180887     -0.715666
  C      -7.909881     -3.989545      0.250861
  C      -3.154122     -5.302674      7.008631
  C      -2.322474     -6.160997      6.050679
  C      -2.797857     -7.620343      6.231096
  C      -0.822698     -6.073616      6.440300
  C      -0.230419     -4.664357      6.380931
  C       1.294612     -4.622418      6.254141
  C       2.020006     -5.331322      7.405699
  C       3.542929     -5.268599      7.250975
  C       4.037796     -3.826603      7.106778
  C       3.317373     -3.107757      5.962572
  C       1.798253     -3.178188      6.132736
  H      -4.738802     -1.103570      1.125270
  H      -3.754100     -1.667082     -0.248415
  H      -3.366528     -0.128929      0.539382
  H      -2.346232      0.060868      2.621938
  H      -2.060039     -1.305153      3.736422
  H      -3.717161     -0.781731      3.390504
  H      -1.422986     -2.543102      0.189158
  H      -1.017608     -0.964373      0.842333
  H      -0.801252     -3.476307      2.574804
  H      -0.029553     -1.915972      2.840173
  H       1.332562     -2.317939      0.718860
  H      -0.169968     -4.161390     -0.232053
  H       0.397679     -5.197635      1.075239
  H       1.906228     -5.755920     -0.666734
  H       1.921038     -4.125886     -1.339411
  H       3.565875     -3.347445      0.160170
  H       4.054476     -5.034045      0.010146
  H       2.679980     -5.562884      2.079563
  H       3.987898     -4.432894      2.418374
  H       1.504921     -3.921664      3.285735
  H       2.523594     -2.597792      2.728903
  H      -5.549308     -2.872259      6.085550
  H      -5.628710     -2.064510      4.507503
  H      -7.079693     -2.131493      5.544300
  H      -8.111307     -4.264285      6.157563
  H      -6.571697     -5.111925      6.454712
  H      -7.752524     -5.771691      5.294610
  H      -8.570122     -3.282096      3.949337
  H      -7.999931     -4.653720      3.014583
  H      -7.111139     -1.731923      2.785978
  H      -6.143286     -3.035062      2.102795
  H      -7.625092     -1.871393      0.490469
  H      -9.601212     -1.545397      2.061660
  H      -9.981128     -3.251636      1.842328
  H     -10.177608     -0.972810     -0.162741
  H     -11.310001     -2.288408      0.145542
  H     -10.423755     -2.961255     -1.941392
  H      -8.843370     -2.246508     -1.629982
  H      -9.898668     -4.749314     -0.215795
  H      -8.786821     -4.785375     -1.582005
  H      -6.963444     -3.952344     -0.313842
  H      -7.837859     -4.867524      0.912918
  H      -3.037981     -5.682964      8.034404
  H      -2.846631     -4.252641      6.980464
  H      -4.218666     -5.348819      6.736834
  H      -2.230499     -8.328822      5.610868
  H      -2.674852     -7.931571      7.279579
  H      -3.862552     -7.705247      5.967839
  H      -0.703159     -6.505008      7.447998
  H      -0.250335     -6.732785      5.764170
  H      -0.526282     -4.091667      7.277266
  H      -0.675343     -4.134437      5.522714
  H       1.563611     -5.152050      5.317069
  H       1.726645     -4.846045      8.355701
  H       1.692347     -6.380456      7.475466
  H       4.033829     -5.758700      8.107095
  H       3.835977     -5.840500      6.352014
  H       5.127790     -3.809613      6.946797
  H       3.848816     -3.282885      8.049972
  H       3.647960     -2.058532      5.899392
  H       3.592898     -3.583266      5.004371
  H       1.291573     -2.677053      5.292250
  H       1.506712     -2.627043      7.046165
  N      -3.096570     -2.906759      5.002641
  H      -3.308608     -2.201045      5.714903
