88
Coordinates from ORCA-job orca E -6085.751200079538
  N      -2.830553      0.631898      5.065732
  Mo     -3.506188      2.511168      5.048774
  N      -5.116823      2.288066      6.158164
  C      -4.970046      2.420332      7.587511
  C      -3.636170      1.794026      8.002872
  N      -2.564437      2.283193      7.120372
  C      -1.508049      1.276926      6.990583
  C      -2.027791      0.103362      6.144809
  C      -2.038758      3.575725      7.597927
  C      -1.992260      4.556853      6.406569
  N      -3.203214      4.347960      5.656957
  H      -1.162801     -0.456962      5.758724
  H      -2.608440     -0.598100      6.766047
  H      -0.670386      1.738947      6.458960
  H      -1.164591      0.927318      7.973897
  H      -1.888909      5.584389      6.773375
  H      -1.129402      4.323144      5.771118
  H      -2.723214      3.983387      8.346372
  H      -1.051858      3.459383      8.055644
  H      -5.781859      1.916721      8.131847
  H      -4.993801      3.483634      7.880571
  H      -3.730028      0.715039      7.871186
  H      -3.406541      2.001522      9.054627
  C      -2.626871     -0.020642      3.800302
  C      -3.579766     -1.212172      3.547668
  C      -4.595943     -0.943955      2.466752
  N      -4.587916      0.259118      1.887673
  C      -5.460619      0.474502      0.899924
  N      -6.313545     -0.364249      0.393179
  C      -6.377457     -1.593818      0.974533
  C      -7.302073     -2.529246      0.494037
  C      -7.385039     -3.774492      1.074181
  C      -6.549639     -4.116588      2.140284
  C      -5.629707     -3.220647      2.628114
  C      -5.514928     -1.938625      2.055759
  C      -4.232244      5.316890      5.856536
  C      -4.152068      6.496846      4.841103
  C      -4.314752      5.986215      3.450016
  N      -5.575398      5.779500      3.058078
  C      -5.773442      5.312787      1.833948
  N      -4.872257      5.006326      0.932072
  C      -3.569887      5.216811      1.285958
  C      -2.562965      4.942369      0.350823
  C      -1.244430      5.179113      0.667468
  C      -0.900348      5.680464      1.923910
  C      -1.866403      5.942588      2.865402
  C      -3.226034      5.719798      2.576281
  C      -6.430101      1.916254      5.707007
  C      -6.324945      0.685685      4.776266
  C      -7.308870      0.712340      3.657269
  N      -7.288528      1.828809      2.928960
  C      -8.141945      1.925098      1.911266
  N      -9.032539      1.054802      1.540636
  C      -9.084490     -0.101597      2.248250
  C     -10.022561     -1.078504      1.878182
  C     -10.096687     -2.259316      2.573384
  C      -9.238459     -2.500203      3.651856
  C      -8.314962     -1.562460      4.036972
  C      -8.213933     -0.333707      3.353487
  H      -2.810848      0.711490      3.011096
  H      -1.583571     -0.368859      3.706480
  H      -4.104680     -1.459415      4.475895
  H      -3.008130     -2.097431      3.256072
  H      -5.424100      1.462148      0.449706
  H      -7.934761     -2.237839     -0.328714
  H      -8.096511     -4.493667      0.700740
  H      -6.627345     -5.097531      2.582643
  H      -4.987083     -3.494962      3.449857
  H      -5.204311      4.831778      5.697625
  H      -4.195901      5.753498      6.866501
  H      -4.975679      7.176229      5.062905
  H      -3.205776      7.020175      4.964777
  H      -6.809704      5.166704      1.545123
  H      -2.856721      4.559758     -0.614820
  H      -0.472965      4.978659     -0.059371
  H       0.137357      5.862568      2.155502
  H      -1.579563      6.326851      3.831071
  H      -7.103365      1.688795      6.547259
  H      -6.894757      2.740133      5.139010
  H      -5.321054      0.779169      4.347728
  H      -6.398296     -0.233707      5.356727
  H      -8.082229      2.845724      1.338756
  H     -10.667186     -0.864280      1.041063
  H     -10.818312     -3.008977      2.289787
  H      -9.306476     -3.434092      4.187481
  H      -7.663055     -1.767584      4.872324
  N      -4.276114      2.727848      3.074651
  H      -4.644450      2.831509      2.130223
88
Coordinates from ORCA-job orca E -6085.785219598146
  N      -2.766553      0.616360      4.999798
  Mo     -3.465927      2.499725      5.030232
  N      -5.091832      2.254736      6.107326
  C      -4.952575      2.347434      7.549875
  C      -3.626037      1.705688      7.967649
  N      -2.534352      2.220995      7.106450
  C      -1.461874      1.223135      6.958772
  C      -1.962885      0.076081      6.080497
  C      -2.008082      3.507827      7.621971
  C      -1.946167      4.513270      6.454217
  N      -3.158698      4.331451      5.687504
  H      -1.091017     -0.472777      5.687634
  H      -2.543517     -0.643669      6.687791
  H      -0.621332      1.709137      6.446992
  H      -1.122184      0.851138      7.940230
  H      -1.840404      5.536050      6.846238
  H      -1.072919      4.291341      5.821807
  H      -2.699913      3.899163      8.377059
  H      -1.022826      3.373206      8.089232
  H      -5.775328      1.834178      8.071986
  H      -4.971503      3.405474      7.875618
  H      -3.717977      0.626671      7.807689
  H      -3.407260      1.886270      9.031184
  C      -2.556095     -0.050635      3.721659
  C      -3.499002     -1.272539      3.542108
  C      -4.588568     -1.110491      2.506323
  N      -4.673147      0.042041      1.850296
  C      -5.639647      0.167024      0.920615
  N      -6.506249     -0.738852      0.539781
  C      -6.468644     -1.928440      1.208394
  C      -7.404603     -2.928110      0.883060
  C      -7.397865     -4.127880      1.562796
  C      -6.452961     -4.368567      2.575432
  C      -5.520819     -3.409568      2.910481
  C      -5.502264     -2.167000      2.235833
  C      -4.192485      5.311319      5.907964
  C      -4.127795      6.535648      4.940200
  C      -4.318400      6.108057      3.520200
  N      -5.585736      5.928152      3.139400
  C      -5.808096      5.526649      1.881062
  N      -4.915187      5.272616      0.944951
  C      -3.607054      5.464013      1.294927
  C      -2.605346      5.242014      0.329669
  C      -1.279475      5.456771      0.646302
  C      -0.916836      5.885870      1.934445
  C      -1.876362      6.095973      2.902209
  C      -3.243511      5.891886      2.612022
  C      -6.413591      1.911480      5.603113
  C      -6.356078      0.721777      4.607726
  C      -7.340286      0.823413      3.482340
  N      -7.297620      1.961464      2.786223
  C      -8.158116      2.113171      1.764952
  N      -9.072793      1.264920      1.359529
  C      -9.139195      0.082853      2.032961
  C     -10.085264     -0.881354      1.624305
  C     -10.165314     -2.090891      2.277310
  C      -9.312110     -2.374068      3.359409
  C      -8.383819     -1.451081      3.782628
  C      -8.269680     -0.197705      3.136938
  H      -2.762066      0.661168      2.916176
  H      -1.508654     -0.388512      3.617392
  H      -3.978631     -1.483574      4.508188
  H      -2.917609     -2.165067      3.272404
  H      -5.677360      1.129644      0.404929
  H      -8.125544     -2.714611      0.100041
  H      -8.130146     -4.891480      1.314734
  H      -6.461240     -5.319446      3.101408
  H      -4.797440     -3.602574      3.697356
  H      -5.170249      4.836730      5.741878
  H      -4.148046      5.711233      6.935952
  H      -4.951973      7.206068      5.207218
  H      -3.175667      7.056606      5.079607
  H      -6.855781      5.390124      1.600224
  H      -2.912202      4.913765     -0.659429
  H      -0.511035      5.295316     -0.104723
  H       0.131277      6.052523      2.167763
  H      -1.577643      6.423774      3.893123
  H      -7.096845      1.666842      6.432184
  H      -6.853569      2.768377      5.064625
  H      -5.350501      0.798231      4.173123
  H      -6.457676     -0.225480      5.145912
  H      -8.077385      3.058580      1.220937
  H     -10.727279     -0.635710      0.783772
  H     -10.885411     -2.837364      1.955354
  H      -9.384979     -3.333907      3.863175
  H      -7.729957     -1.690486      4.616037
  N      -4.171645      2.769011      3.143644
  H      -4.527025      2.906116      2.199953
88
Coordinates from ORCA-job orca E -6085.811740193624
  N      -2.734626      0.614099      5.033744
  Mo     -3.444085      2.502737      5.051535
  N      -5.085850      2.286398      6.109032
  C      -4.957976      2.398650      7.558001
  C      -3.647867      1.742862      8.002584
  N      -2.534579      2.239363      7.145381
  C      -1.459236      1.229336      7.015302
  C      -1.946706      0.079545      6.136672
  C      -2.003581      3.535907      7.657290
  C      -1.922154      4.530917      6.481899
  N      -3.133959      4.349761      5.702075
  H      -1.066741     -0.471406      5.760357
  H      -2.537076     -0.640250      6.740965
  H      -0.610159      1.713040      6.510034
  H      -1.131057      0.865153      8.007613
  H      -1.814864      5.560025      6.867458
  H      -1.038565      4.301134      5.860988
  H      -2.704434      3.936781      8.402951
  H      -1.023121      3.395306      8.141614
  H      -5.795328      1.901463      8.075952
  H      -4.966557      3.463134      7.873352
  H      -3.748605      0.659762      7.855208
  H      -3.438364      1.934280      9.069718
  C      -2.500422     -0.066580      3.747062
  C      -3.451081     -1.277313      3.519432
  C      -4.495444     -1.058839      2.441588
  N      -4.508245      0.110846      1.822835
  C      -5.433641      0.317873      0.850959
  N      -6.323354     -0.545087      0.396480
  C      -6.356234     -1.758508      1.029430
  C      -7.324535     -2.708598      0.631660
  C      -7.405784     -3.926832      1.275031
  C      -6.511372     -4.245725      2.323675
  C      -5.546720     -3.338843      2.727852
  C      -5.444217     -2.073546      2.093592
  C      -4.183729      5.333670      5.897843
  C      -4.142467      6.537597      4.906753
  C      -4.339461      6.056277      3.500190
  N      -5.604058      5.829268      3.139527
  C      -5.827009      5.359251      1.888622
  N      -4.926938      5.088809      0.954991
  C      -3.623079      5.333489      1.292108
  C      -2.611116      5.095040      0.330795
  C      -1.288190      5.356381      0.636239
  C      -0.931445      5.851702      1.912310
  C      -1.899123      6.079392      2.873675
  C      -3.264584      5.828147      2.591232
  C      -6.417089      1.947370      5.591991
  C      -6.410123      0.725764      4.633724
  C      -7.397318      0.791778      3.504091
  N      -7.340952      1.872826      2.725437
  C      -8.213508      1.965872      1.692013
  N      -9.150711      1.094739      1.348408
  C      -9.223346     -0.036068      2.114591
  C     -10.177183     -1.033579      1.785340
  C     -10.255112     -2.193185      2.532959
  C      -9.398771     -2.392920      3.639972
  C      -8.465234     -1.439192      3.985738
  C      -8.348136     -0.239732      3.236948
  H      -2.682269      0.648800      2.937133
  H      -1.451233     -0.409081      3.670345
  H      -3.972733     -1.497030      4.465787
  H      -2.877290     -2.181901      3.255369
  H      -5.407381      1.303555      0.370179
  H      -8.006233     -2.435730     -0.175535
  H      -8.174438     -4.643619      0.973540
  H      -6.588708     -5.214635      2.823237
  H      -4.865198     -3.590515      3.543169
  H      -5.158216      4.848400      5.735968
  H      -4.147396      5.745884      6.923931
  H      -4.980816      7.202063      5.161140
  H      -3.196568      7.083886      5.027621
  H      -6.877449      5.172222      1.621852
  H      -2.911648      4.714065     -0.647378
  H      -0.512238      5.180585     -0.112857
  H       0.118229      6.054812      2.138606
  H      -1.608282      6.457347      3.855455
  H      -7.099827      1.737005      6.432345
  H      -6.836902      2.801228      5.032740
  H      -5.407443      0.745533      4.180765
  H      -6.536315     -0.196006      5.215899
  H      -8.118271      2.875578      1.079518
  H     -10.823716     -0.854873      0.923617
  H     -10.973081     -2.972241      2.268076
  H      -9.470678     -3.316045      4.219515
  H      -7.803745     -1.614659      4.835417
  N      -4.070155      2.753394      3.263740
  H      -4.408238      2.891151      2.314261
88
Coordinates from ORCA-job orca E -6085.826187428280
  N      -2.713847      0.626840      4.987130
  Mo     -3.457512      2.510217      5.029324
  N      -5.096265      2.287919      6.089795
  C      -4.966009      2.387156      7.541111
  C      -3.660061      1.722961      7.982306
  N      -2.541127      2.229658      7.132916
  C      -1.455270      1.228219      6.990125
  C      -1.925110      0.089705      6.091932
  C      -2.013198      3.525770      7.658518
  C      -1.928707      4.528043      6.491321
  N      -3.139394      4.364784      5.704669
  H      -1.037909     -0.448668      5.713303
  H      -2.510720     -0.645068      6.684696
  H      -0.611092      1.732373      6.496006
  H      -1.125186      0.856496      7.979681
  H      -1.819283      5.554929      6.885296
  H      -1.041283      4.304000      5.872483
  H      -2.717124      3.916138      8.407622
  H      -1.035250      3.375297      8.147333
  H      -5.807218      1.887286      8.051723
  H      -4.971877      3.447963      7.868546
  H      -3.755760      0.639980      7.824016
  H      -3.451759      1.903818      9.052237
  C      -2.476369     -0.058108      3.698447
  C      -3.411111     -1.279576      3.486603
  C      -4.475257     -1.079634      2.422037
  N      -4.517225      0.080257      1.791613
  C      -5.473801      0.270827      0.840843
  N      -6.368669     -0.606200      0.418967
  C      -6.365781     -1.812751      1.066688
  C      -7.338090     -2.778584      0.708818
  C      -7.391334     -3.988377      1.369624
  C      -6.462861     -4.288193      2.397296
  C      -5.495282     -3.367199      2.760498
  C      -5.423692     -2.109224      2.107629
  C      -4.187382      5.352315      5.905674
  C      -4.138174      6.558342      4.923147
  C      -4.344739      6.079285      3.516115
  N      -5.608940      5.860753      3.158903
  C      -5.832456      5.379615      1.906193
  N      -4.932987      5.099149      0.974801
  C      -3.629461      5.338801      1.313522
  C      -2.612682      5.084038      0.357831
  C      -1.289601      5.331992      0.669172
  C      -0.931960      5.831918      1.946451
  C      -1.903217      6.076647      2.899660
  C      -3.270130      5.838195      2.608618
  C      -6.425425      1.961554      5.563525
  C      -6.421457      0.751374      4.596755
  C      -7.412115      0.830461      3.471957
  N      -7.359060      1.911731      2.698990
  C      -8.244400      2.009801      1.672949
  N      -9.186067      1.141340      1.328408
  C      -9.248697      0.006783      2.089545
  C     -10.201273     -0.993559      1.759044
  C     -10.269770     -2.159201      2.496992
  C      -9.406581     -2.364965      3.600196
  C      -8.475270     -1.408476      3.947465
  C      -8.366846     -0.203033      3.204173
  H      -2.671730      0.649426      2.886745
  H      -1.423447     -0.385541      3.623404
  H      -3.920271     -1.500213      4.440450
  H      -2.832668     -2.183128      3.226391
  H      -5.472093      1.253226      0.355473
  H      -8.047134     -2.520673     -0.080377
  H      -8.166088     -4.712625      1.101672
  H      -6.518054     -5.250987      2.912052
  H      -4.788385     -3.602289      3.559680
  H      -5.165273      4.873212      5.744937
  H      -4.149585      5.753104      6.936760
  H      -4.970701      7.230304      5.180484
  H      -3.188991      7.099230      5.044389
  H      -6.882023      5.195628      1.641865
  H      -2.911897      4.698413     -0.619478
  H      -0.510890      5.142023     -0.074246
  H       0.119050      6.023535      2.177747
  H      -1.615541      6.455254      3.882171
  H      -7.104864      1.747318      6.405557
  H      -6.838585      2.824916      5.013839
  H      -5.421151      0.765352      4.135202
  H      -6.546446     -0.175610      5.168863
  H      -8.154303      2.921599      1.067251
  H     -10.853210     -0.812279      0.901219
  H     -10.983408     -2.941781      2.227613
  H      -9.471090     -3.293938      4.172080
  H      -7.807279     -1.587745      4.791093
  N      -4.014523      2.760109      3.367482
  H      -4.343750      2.908966      2.416715
88
Coordinates from ORCA-job orca E -6085.831479166437
  N      -2.669713      0.662544      4.932347
  Mo     -3.467301      2.524475      5.013670
  N      -5.111540      2.282161      6.068507
  C      -4.988784      2.368210      7.519568
  C      -3.689928      1.692525      7.963603
  N      -2.560935      2.212110      7.138713
  C      -1.468218      1.222669      6.987520
  C      -1.907967      0.106636      6.046363
  C      -2.045074      3.503690      7.683170
  C      -1.944447      4.514656      6.524726
  N      -3.142957      4.376684      5.719522
  H      -1.007448     -0.416247      5.678056
  H      -2.501396     -0.648885      6.603450
  H      -0.622257      1.751143      6.523804
  H      -1.149209      0.830072      7.971986
  H      -1.833088      5.536890      6.929572
  H      -1.047873      4.294954      5.917854
  H      -2.760306      3.882825      8.426648
  H      -1.076561      3.345297      8.187321
  H      -5.836573      1.865839      8.016568
  H      -4.994261      3.423989      7.860767
  H      -3.780583      0.612152      7.787335
  H      -3.492512      1.856398      9.038000
  C      -2.416644     -0.015212      3.647686
  C      -3.343032     -1.238526      3.428815
  C      -4.407326     -1.057870      2.361832
  N      -4.461826      0.088086      1.704447
  C      -5.435688      0.251792      0.769350
  N      -6.333656     -0.633848      0.385824
  C      -6.314408     -1.825154      1.058152
  C      -7.296943     -2.796376      0.750011
  C      -7.343785     -3.982546      1.451195
  C      -6.393804     -4.257263      2.462805
  C      -5.415170     -3.332718      2.774031
  C      -5.355978     -2.095325      2.086147
  C      -4.179932      5.370628      5.920968
  C      -4.119096      6.573570      4.935832
  C      -4.346027      6.098007      3.531930
  N      -5.615217      5.887094      3.189638
  C      -5.852582      5.378849      1.953834
  N      -4.966836      5.071706      1.021832
  C      -3.657836      5.305265      1.342046
  C      -2.652779      5.008287      0.388391
  C      -1.324470      5.230098      0.689375
  C      -0.949235      5.747188      1.952237
  C      -1.908967      6.036975      2.901817
  C      -3.281367      5.826045      2.620876
  C      -6.435570      1.972598      5.532146
  C      -6.436497      0.755627      4.575546
  C      -7.441847      0.838445      3.465834
  N      -7.375613      1.911350      2.681061
  C      -8.271721      2.016853      1.669996
  N      -9.224215      1.162302      1.339118
  C      -9.295382      0.032265      2.103945
  C     -10.251700     -0.960802      1.772177
  C     -10.325688     -2.127203      2.504894
  C      -9.470520     -2.336220      3.610955
  C      -8.534859     -1.385076      3.960184
  C      -8.413674     -0.183921      3.213971
  H      -2.602318      0.691999      2.834612
  H      -1.361940     -0.338237      3.589525
  H      -3.856926     -1.458514      4.379650
  H      -2.761229     -2.141983      3.180700
  H      -5.449693      1.223851      0.266822
  H      -8.025283     -2.555927     -0.025287
  H      -8.135701     -4.703057      1.235115
  H      -6.444325     -5.200776      3.009510
  H      -4.693770     -3.545910      3.564447
  H      -5.163526      4.899658      5.770625
  H      -4.139170      5.770977      6.951998
  H      -4.937936      7.259865      5.196944
  H      -3.162826      7.100819      5.049307
  H      -6.903916      5.192763      1.708468
  H      -2.964760      4.605467     -0.576563
  H      -0.554235      5.003987     -0.050673
  H       0.105946      5.915360      2.175250
  H      -1.608824      6.424571      3.875173
  H      -7.119005      1.769835      6.373407
  H      -6.837900      2.839410      4.979397
  H      -5.441588      0.754024      4.103921
  H      -6.556542     -0.168880      5.150584
  H      -8.177141      2.921611      1.058944
  H     -10.897326     -0.777318      0.911790
  H     -11.032375     -2.910314      2.223824
  H      -9.538817     -3.266000      4.178509
  H      -7.867191     -1.570861      4.801132
  N      -3.974540      2.808044      3.354387
  H      -4.281780      2.978500      2.398788
88
Coordinates from ORCA-job orca E -6085.835352006403
  N      -2.616391      0.658076      4.904900
  Mo     -3.482546      2.486870      4.996765
  N      -5.127320      2.237233      6.059821
  C      -5.008869      2.327863      7.508838
  C      -3.714214      1.650963      7.960027
  N      -2.580130      2.178144      7.152985
  C      -1.477182      1.204219      7.003338
  C      -1.882787      0.098177      6.034922
  C      -2.084377      3.477233      7.693620
  C      -1.969897      4.477478      6.527901
  N      -3.153545      4.352338      5.703393
  H      -0.967094     -0.412039      5.685604
  H      -2.482059     -0.672323      6.564418
  H      -0.632789      1.754292      6.562907
  H      -1.165245      0.803354      7.986164
  H      -1.858852      5.501738      6.928141
  H      -1.061381      4.255478      5.939470
  H      -2.814042      3.854103      8.423840
  H      -1.125848      3.324514      8.218023
  H      -5.860739      1.826404      8.000412
  H      -5.016220      3.382622      7.851836
  H      -3.794238      0.570655      7.777801
  H      -3.526807      1.810668      9.037038
  C      -2.360755     -0.034051      3.636054
  C      -3.291758     -1.249726      3.423410
  C      -4.350880     -1.059748      2.356655
  N      -4.379044      0.076526      1.678226
  C      -5.354121      0.243581      0.747023
  N      -6.277029     -0.622841      0.390073
  C      -6.281182     -1.803812      1.079758
  C      -7.286094     -2.757923      0.793354
  C      -7.354202     -3.930299      1.514857
  C      -6.406024     -4.208422      2.524904
  C      -5.406203     -3.301837      2.813396
  C      -5.324470     -2.079038      2.104523
  C      -4.186882      5.347505      5.894225
  C      -4.122786      6.558937      4.918635
  C      -4.346802      6.116183      3.504400
  N      -5.612915      5.897695      3.154025
  C      -5.839605      5.406249      1.912031
  N      -4.950026      5.134605      0.975631
  C      -3.644239      5.382424      1.299998
  C      -2.634322      5.111516      0.345466
  C      -1.309335      5.328379      0.659373
  C      -0.942228      5.817828      1.933588
  C      -1.907032      6.086549      2.882444
  C      -3.276408      5.877591      2.589449
  C      -6.444919      1.940490      5.515946
  C      -6.439091      0.715133      4.573015
  C      -7.451408      0.802682      3.472822
  N      -7.370061      1.872985      2.684254
  C      -8.272430      1.992279      1.684289
  N      -9.237789      1.154079      1.362418
  C      -9.323618      0.025846      2.128773
  C     -10.298394     -0.948876      1.803639
  C     -10.393058     -2.110833      2.539691
  C      -9.538829     -2.332652      3.642124
  C      -8.583114     -1.398806      3.984042
  C      -8.442100     -0.203705      3.233644
  H      -2.536927      0.665022      2.813475
  H      -1.306149     -0.359248      3.593608
  H      -3.812073     -1.460274      4.372653
  H      -2.722058     -2.163229      3.186565
  H      -5.352951      1.209376      0.233421
  H      -8.014028     -2.513900      0.019800
  H      -8.163316     -4.635818      1.319715
  H      -6.473737     -5.140957      3.086651
  H      -4.683911     -3.518752      3.600614
  H      -5.172312      4.876968      5.749181
  H      -4.155335      5.745666      6.926530
  H      -4.940723      7.243012      5.188380
  H      -3.169485      7.087600      5.042612
  H      -6.886661      5.199664      1.667405
  H      -2.939543      4.726059     -0.627933
  H      -0.534320      5.118561     -0.079306
  H       0.110811      5.980805      2.165907
  H      -1.614260      6.450273      3.866132
  H      -7.136986      1.750655      6.353575
  H      -6.835530      2.806394      4.954028
  H      -5.446139      0.698824      4.097617
  H      -6.554112     -0.208005      5.151326
  H      -8.172197      2.896472      1.073934
  H     -10.943828     -0.755179      0.946347
  H     -11.115084     -2.880128      2.261673
  H      -9.623329     -3.258426      4.212456
  H      -7.916006     -1.595038      4.822585
  N      -3.946033      2.765120      3.326800
  H      -4.235507      2.932647      2.364202
88
Coordinates from ORCA-job orca E -6085.838096081054
  N      -2.572670      0.718987      4.851719
  Mo     -3.500113      2.509675      4.982908
  N      -5.142752      2.230596      6.051888
  C      -5.028001      2.304461      7.500666
  C      -3.733851      1.624251      7.944567
  N      -2.598257      2.172626      7.159358
  C      -1.487405      1.214385      6.992787
  C      -1.866398      0.134807      5.985885
  C      -2.118518      3.470699      7.714223
  C      -1.988057      4.476739      6.557478
  N      -3.161277      4.373221      5.718791
  H      -0.939105     -0.362543      5.646503
  H      -2.473770     -0.653822      6.478479
  H      -0.643429      1.786921      6.580887
  H      -1.180346      0.786882      7.965801
  H      -1.872520      5.497412      6.967033
  H      -1.071443      4.256458      5.980569
  H      -2.861018      3.837929      8.436567
  H      -1.168903      3.316965      8.254788
  H      -5.880674      1.793601      7.982166
  H      -5.039836      3.353583      7.860508
  H      -3.803650      0.547281      7.738233
  H      -3.554807      1.761365      9.026773
  C      -2.321716      0.027294      3.586357
  C      -3.253352     -1.187524      3.376614
  C      -4.319380     -1.004458      2.316339
  N      -4.340558      0.116313      1.611490
  C      -5.322624      0.268425      0.684311
  N      -6.258766     -0.595135      0.357863
  C      -6.266527     -1.762402      1.070666
  C      -7.275483     -2.719429      0.807283
  C      -7.339093     -3.879822      1.548704
  C      -6.386557     -4.140588      2.559288
  C      -5.383969     -3.230522      2.826197
  C      -5.303420     -2.021426      2.093571
  C      -4.189366      5.370044      5.905687
  C      -4.116926      6.568760      4.919886
  C      -4.346907      6.108284      3.513587
  N      -5.614701      5.892945      3.167179
  C      -5.845009      5.370010      1.939213
  N      -4.958174      5.066346      1.010583
  C      -3.649447      5.307931      1.329543
  C      -2.641631      4.995084      0.385896
  C      -1.313700      5.191637      0.701648
  C      -0.942015      5.704600      1.964984
  C      -1.905144      6.019249      2.901545
  C      -3.277548      5.832566      2.606452
  C      -6.455365      1.942040      5.494035
  C      -6.434988      0.718117      4.549559
  C      -7.460370      0.795935      3.460111
  N      -7.391115      1.866106      2.668754
  C      -8.305217      1.979110      1.678629
  N      -9.269434      1.135456      1.369102
  C      -9.344755      0.009496      2.140738
  C     -10.323815     -0.966034      1.833022
  C     -10.413963     -2.121535      2.580597
  C      -9.545818     -2.337262      3.673457
  C      -8.583427     -1.402901      3.996747
  C      -8.451048     -0.213056      3.237432
  H      -2.494417      0.726454      2.762295
  H      -1.266600     -0.298531      3.548134
  H      -3.769958     -1.399582      4.327769
  H      -2.685957     -2.103306      3.142162
  H      -5.318599      1.223959      0.150453
  H      -8.006968     -2.488756      0.032681
  H      -8.147002     -4.591093      1.369853
  H      -6.451082     -5.064502      3.135798
  H      -4.655270     -3.436785      3.610435
  H      -5.179075      4.904180      5.770215
  H      -4.159537      5.778036      6.934761
  H      -4.926730      7.265400      5.183818
  H      -3.158501      7.090137      5.035993
  H      -6.894719      5.166994      1.701184
  H      -2.950380      4.589754     -0.578430
  H      -0.539284      4.945926     -0.026810
  H       0.113608      5.848792      2.198805
  H      -1.609702      6.399436      3.878442
  H      -7.157918      1.749565      6.323215
  H      -6.840567      2.808464      4.930268
  H      -5.444677      0.709436      4.067553
  H      -6.529344     -0.209700      5.125926
  H      -8.218509      2.883320      1.065327
  H     -10.980816     -0.776223      0.983460
  H     -11.145524     -2.887755      2.319057
  H      -9.626929     -3.257509      4.253454
  H      -7.907207     -1.593522      4.829769
  N      -3.932438      2.817722      3.304885
  H      -4.211227      3.002275      2.342153
88
Coordinates from ORCA-job orca E -6085.840283648302
  N      -2.530564      0.728473      4.835554
  Mo     -3.508681      2.483205      4.977749
  N      -5.147794      2.194729      6.057264
  C      -5.038161      2.269341      7.505054
  C      -3.745291      1.590063      7.948723
  N      -2.609765      2.147124      7.173831
  C      -1.494114      1.197478      7.004787
  C      -1.854338      0.130647      5.979780
  C      -2.143232      3.450372      7.724314
  C      -1.994666      4.447460      6.564210
  N      -3.158000      4.353158      5.712390
  H      -0.919719     -0.365512      5.657239
  H      -2.474827     -0.662858      6.447563
  H      -0.647476      1.779244      6.611570
  H      -1.193181      0.755169      7.973291
  H      -1.873322      5.469135      6.970731
  H      -1.071856      4.219660      5.999942
  H      -2.898784      3.820349      8.431646
  H      -1.202764      3.304109      8.283425
  H      -5.892647      1.758999      7.984641
  H      -5.050303      3.318194      7.866045
  H      -3.809743      0.514665      7.732045
  H      -3.572805      1.717558      9.033740
  C      -2.284835      0.022690      3.578298
  C      -3.225711     -1.186503      3.372080
  C      -4.288826     -1.008623      2.307405
  N      -4.288773      0.093973      1.574724
  C      -5.268395      0.239359      0.642266
  N      -6.220212     -0.615518      0.336125
  C      -6.247149     -1.766627      1.074617
  C      -7.267662     -2.716293      0.827864
  C      -7.346919     -3.860445      1.592776
  C      -6.400863     -4.111106      2.612970
  C      -5.387972     -3.207374      2.865294
  C      -5.289722     -2.014891      2.106791
  C      -4.187814      5.348280      5.894387
  C      -4.117498      6.552357      4.914951
  C      -4.341307      6.110146      3.502035
  N      -5.605841      5.884881      3.150503
  C      -5.829200      5.384849      1.910774
  N      -4.938331      5.117799      0.973910
  C      -3.633090      5.372695      1.297770
  C      -2.621525      5.096131      0.346506
  C      -1.295394      5.297042      0.669509
  C      -0.930209      5.781129      1.946509
  C      -1.897747      6.063811      2.889600
  C      -3.268204      5.870093      2.588409
  C      -6.460768      1.923529      5.487948
  C      -6.444044      0.700005      4.544068
  C      -7.473637      0.779271      3.457513
  N      -7.395104      1.843479      2.658933
  C      -8.309233      1.956816      1.667238
  N      -9.280722      1.117336      1.363466
  C      -9.368048      0.000106      2.146874
  C     -10.357341     -0.968899      1.850290
  C     -10.461728     -2.113101      2.614611
  C      -9.596481     -2.323818      3.711300
  C      -8.622659     -1.396910      4.022251
  C      -8.476274     -0.219229      3.247015
  H      -2.443790      0.717683      2.747653
  H      -1.232369     -0.314205      3.549324
  H      -3.745230     -1.392963      4.322995
  H      -2.662984     -2.107426      3.145401
  H      -5.246085      1.180935      0.083909
  H      -7.993818     -2.493336      0.045765
  H      -8.161580     -4.567459      1.426108
  H      -6.478455     -5.022625      3.207721
  H      -4.663756     -3.407276      3.655590
  H      -5.178166      4.882140      5.761101
  H      -4.163647      5.757476      6.923616
  H      -4.928914      7.245047      5.185168
  H      -3.161607      7.077229      5.038371
  H      -6.876027      5.168373      1.670201
  H      -2.925261      4.712200     -0.628281
  H      -0.517390      5.077179     -0.063694
  H       0.124075      5.928387      2.185567
  H      -1.607337      6.421810      3.876536
  H      -7.177923      1.741813      6.307577
  H      -6.828160      2.792318      4.916751
  H      -5.454335      0.690012      4.060319
  H      -6.533844     -0.228789      5.120643
  H      -8.215744      2.855704      1.046848
  H     -11.012553     -0.782714      0.998298
  H     -11.204243     -2.872286      2.363732
  H      -9.689339     -3.234599      4.304772
  H      -7.948663     -1.584128      4.857965
  N      -3.931494      2.785440      3.298652
  H      -4.213542      2.965576      2.336551
88
Coordinates from ORCA-job orca E -6085.842035355787
  N      -2.471387      0.767575      4.813209
  Mo     -3.508425      2.476631      4.971306
  N      -5.146295      2.157043      6.049086
  C      -5.051148      2.221778      7.497479
  C      -3.754097      1.553424      7.942933
  N      -2.621353      2.134359      7.184798
  C      -1.491191      1.203153      7.012309
  C      -1.822236      0.151714      5.963241
  C      -2.181060      3.441857      7.742857
  C      -2.012859      4.438448      6.586586
  N      -3.161605      4.347423      5.715070
  H      -0.877790     -0.336594      5.656383
  H      -2.452235     -0.651494      6.400410
  H      -0.645021      1.801493      6.643781
  H      -1.196380      0.742140      7.974341
  H      -1.893986      5.459486      6.995995
  H      -1.081272      4.210512      6.036924
  H      -2.957672      3.805781      8.430298
  H      -1.252938      3.307694      8.326148
  H      -5.904533      1.700728      7.967574
  H      -5.075965      3.268145      7.865629
  H      -3.804208      0.480923      7.708404
  H      -3.593368      1.665037      9.031843
  C      -2.235526      0.056556      3.557056
  C      -3.177206     -1.151860      3.355278
  C      -4.245386     -0.970828      2.297540
  N      -4.227784      0.120051      1.548658
  C      -5.210674      0.270335      0.619225
  N      -6.184144     -0.569003      0.334822
  C      -6.226097     -1.710438      1.088109
  C      -7.261342     -2.647973      0.856029
  C      -7.348780     -3.786340      1.628692
  C      -6.400778     -4.039814      2.647146
  C      -5.375961     -3.145883      2.888182
  C      -5.265296     -1.962027      2.117173
  C      -4.200011      5.336250      5.885609
  C      -4.128037      6.536538      4.901422
  C      -4.343459      6.088672      3.488852
  N      -5.605968      5.862218      3.131804
  C      -5.823687      5.360395      1.890717
  N      -4.927854      5.092261      0.958030
  C      -3.624274      5.346059      1.289175
  C      -2.607928      5.065520      0.343821
  C      -1.282618      5.260391      0.675352
  C      -0.923645      5.743649      1.954919
  C      -1.896259      6.032732      2.891382
  C      -3.265862      5.845314      2.581522
  C      -6.458101      1.900188      5.465596
  C      -6.444850      0.687595      4.508173
  C      -7.490934      0.766171      3.436884
  N      -7.427746      1.832124      2.639580
  C      -8.355641      1.941990      1.658931
  N      -9.330088      1.098882      1.368526
  C      -9.407582     -0.014670      2.157937
  C     -10.407363     -0.980653      1.885834
  C     -10.507242     -2.116692      2.663766
  C      -9.623643     -2.324212      3.746641
  C      -8.637994     -1.401606      4.032241
  C      -8.498571     -0.230462      3.245474
  H      -2.393319      0.751250      2.725493
  H      -1.184497     -0.284828      3.525803
  H      -3.688277     -1.364800      4.309209
  H      -2.613962     -2.070787      3.120210
  H      -5.173865      1.202816      0.046862
  H      -7.988320     -2.422981      0.075172
  H      -8.169295     -4.488214      1.468992
  H      -6.486075     -4.946275      3.248756
  H      -4.650083     -3.349181      3.676205
  H      -5.188288      4.866226      5.749287
  H      -4.185801      5.751954      6.912687
  H      -4.940236      7.230514      5.165984
  H      -3.172928      7.062660      5.027592
  H      -6.869173      5.143513      1.645492
  H      -2.907149      4.682188     -0.632670
  H      -0.500785      5.036118     -0.052580
  H       0.129925      5.884904      2.201266
  H      -1.610488      6.389989      3.880048
  H      -7.186033      1.716800      6.275320
  H      -6.813177      2.776580      4.898156
  H      -5.461329      0.694673      4.011140
  H      -6.515689     -0.247574      5.077212
  H      -8.272872      2.839920      1.036147
  H     -11.077581     -0.796761      1.044977
  H     -11.264055     -2.869258      2.436089
  H      -9.713808     -3.227975      4.351453
  H      -7.952088     -1.584928      4.858954
  N      -3.928956      2.781504      3.294033
  H      -4.219903      2.961987      2.334287
88
Coordinates from ORCA-job orca E -6085.843458908644
  N      -2.430145      0.805700      4.793454
  Mo     -3.515245      2.472964      4.972689
  N      -5.146208      2.125010      6.053342
  C      -5.059864      2.179369      7.502439
  C      -3.756523      1.520600      7.944217
  N      -2.629959      2.120646      7.193333
  C      -1.489365      1.203885      7.012937
  C      -1.802364      0.168776      5.943710
  C      -2.205837      3.429105      7.757279
  C      -2.020038      4.424773      6.603974
  N      -3.160489      4.339299      5.720337
  H      -0.853223     -0.316417      5.645554
  H      -2.442136     -0.639814      6.355546
  H      -0.643879      1.814375      6.663471
  H      -1.197407      0.724603      7.967156
  H      -1.897255      5.444737      7.014887
  H      -1.085688      4.191215      6.061528
  H      -2.997870      3.791760      8.427576
  H      -1.288011      3.302941      8.359249
  H      -5.910131      1.648802      7.967099
  H      -5.094851      3.223724      7.876558
  H      -3.797873      0.451054      7.694238
  H      -3.599709      1.617602      9.035205
  C      -2.203944      0.092223      3.535531
  C      -3.146788     -1.116445      3.336185
  C      -4.215150     -0.947148      2.276181
  N      -4.182397      0.121934      1.497048
  C      -5.163434      0.259623      0.563316
  N      -6.149012     -0.574144      0.302345
  C      -6.202600     -1.696325      1.083188
  C      -7.245101     -2.630677      0.870725
  C      -7.339789     -3.753103      1.665636
  C      -6.394295     -3.990998      2.690550
  C      -5.364885     -3.098039      2.915472
  C      -5.244659     -1.931800      2.119136
  C      -4.202663      5.326326      5.888671
  C      -4.129087      6.525913      4.902331
  C      -4.345851      6.078749      3.489418
  N      -5.609848      5.859429      3.132987
  C      -5.831481      5.363682      1.889696
  N      -4.937201      5.094258      0.955184
  C      -3.632133      5.338723      1.287361
  C      -2.617820      5.054795      0.340677
  C      -1.290863      5.238636      0.672738
  C      -0.928664      5.714700      1.954334
  C      -1.899344      6.008246      2.891629
  C      -3.270320      5.831987      2.581314
  C      -6.458709      1.886520      5.461215
  C      -6.448223      0.682899      4.494557
  C      -7.499811      0.763492      3.429794
  N      -7.428111      1.820838      2.621500
  C      -8.347942      1.921461      1.632117
  N      -9.323810      1.077459      1.344781
  C      -9.416184     -0.021655      2.152398
  C     -10.422587     -0.983981      1.890895
  C     -10.539894     -2.103200      2.690943
  C      -9.666827     -2.297819      3.784668
  C      -8.673158     -1.380194      4.058691
  C      -8.516049     -0.226151      3.249943
  H      -2.356647      0.787806      2.703678
  H      -1.154949     -0.256137      3.503854
  H      -3.653067     -1.332445      4.291718
  H      -2.578192     -2.032094      3.099311
  H      -5.114623      1.175159     -0.035042
  H      -7.970039     -2.417282      0.084418
  H      -8.162787     -4.454949      1.518208
  H      -6.486120     -4.884369      3.310837
  H      -4.641797     -3.289649      3.709229
  H      -5.191380      4.857144      5.752709
  H      -4.187908      5.744938      6.914490
  H      -4.937838      7.223714      5.167024
  H      -3.171149      7.047545      5.028160
  H      -6.878267      5.154226      1.643524
  H      -2.919890      4.677479     -0.637435
  H      -0.510704      5.011158     -0.056243
  H       0.126055      5.846592      2.201833
  H      -1.610647      6.359986      3.881658
  H      -7.196686      1.706569      6.262494
  H      -6.798125      2.769933      4.894546
  H      -5.467832      0.706212      3.991402
  H      -6.507424     -0.256873      5.057374
  H      -8.255828      2.809598      0.996889
  H     -11.085705     -0.809775      1.042156
  H     -11.305644     -2.850210      2.474337
  H      -9.771885     -3.187700      4.407845
  H      -7.995470     -1.553564      4.894421
  N      -3.960468      2.784152      3.298813
  H      -4.275738      2.966627      2.347133
88
Coordinates from ORCA-job orca E -6085.844599731285
  N      -2.372326      0.842363      4.774170
  Mo     -3.515739      2.461612      4.966697
  N      -5.142099      2.072119      6.037909
  C      -5.070688      2.115540      7.488584
  C      -3.757753      1.477642      7.934366
  N      -2.639656      2.105915      7.195432
  C      -1.478843      1.214130      7.014348
  C      -1.761141      0.191067      5.925716
  C      -2.246527      3.418266      7.769171
  C      -2.044034      4.414087      6.619523
  N      -3.169962      4.324940      5.716687
  H      -0.803486     -0.283474      5.637771
  H      -2.403759     -0.626840      6.313567
  H      -0.639956      1.844792      6.686009
  H      -1.189437      0.723228      7.963368
  H      -1.928468      5.434367      7.031131
  H      -1.102553      4.180986      6.089688
  H      -3.061620      3.773162      8.415587
  H      -1.343633      3.306535      8.396457
  H      -5.915115      1.567152      7.942514
  H      -5.127614      3.156847      7.869057
  H      -3.779754      0.410586      7.670865
  H      -3.609410      1.563458      9.027230
  C      -2.154345      0.127825      3.514915
  C      -3.099735     -1.078536      3.316976
  C      -4.170633     -0.907584      2.260252
  N      -4.118907      0.144201      1.458448
  C      -5.102289      0.283790      0.527813
  N      -6.108620     -0.532630      0.291613
  C      -6.179483     -1.638275      1.094007
  C      -7.240657     -2.556653      0.904090
  C      -7.348536     -3.666023      1.715442
  C      -6.400992     -3.903738      2.738413
  C      -5.356029     -3.024755      2.943777
  C      -5.219778     -1.874136      2.127687
  C      -4.222420      5.304466      5.876049
  C      -4.145833      6.504171      4.889300
  C      -4.347400      6.056101      3.474207
  N      -5.607529      5.833415      3.106009
  C      -5.815752      5.338851      1.859937
  N      -4.911505      5.072736      0.934043
  C      -3.610455      5.319596      1.279535
  C      -2.585892      5.037838      0.343251
  C      -1.262803      5.223525      0.688684
  C      -0.914540      5.700086      1.974005
  C      -1.895206      5.992115      2.901030
  C      -3.262548      5.813251      2.576809
  C      -6.453579      1.849110      5.435681
  C      -6.446623      0.657115      4.454860
  C      -7.514988      0.739033      3.408345
  N      -7.450742      1.792434      2.593271
  C      -8.380848      1.888818      1.614014
  N      -9.362219      1.045411      1.343166
  C      -9.454545     -0.042944      2.165121
  C     -10.475138     -0.997159      1.930166
  C     -10.598596     -2.101069      2.750328
  C      -9.716079     -2.289359      3.837314
  C      -8.706771     -1.380687      4.084228
  C      -8.543748     -0.242303      3.254524
  H      -2.304394      0.825216      2.684118
  H      -1.106926     -0.225189      3.481856
  H      -3.598854     -1.300494      4.274408
  H      -2.529517     -1.990937      3.070636
  H      -5.037549      1.184750     -0.090644
  H      -7.966766     -2.343026      0.118935
  H      -8.181723     -4.358190      1.581320
  H      -6.503810     -4.785888      3.372845
  H      -4.632029     -3.216389      3.736628
  H      -5.207091      4.829727      5.731570
  H      -4.216852      5.723447      6.901442
  H      -4.959098      7.199515      5.145784
  H      -3.190211      7.027909      5.024025
  H      -6.859290      5.127259      1.602684
  H      -2.877330      4.660343     -0.638006
  H      -0.475085      4.997338     -0.032481
  H       0.137290      5.833315      2.232735
  H      -1.617023      6.344044      3.893968
  H      -7.197877      1.667373      6.230496
  H      -6.781292      2.741678      4.876132
  H      -5.475837      0.702987      3.935055
  H      -6.484843     -0.289291      5.008215
  H      -8.292575      2.771303      0.970515
  H     -11.147084     -0.827114      1.087531
  H     -11.380195     -2.838281      2.557599
  H      -9.827772     -3.165843      4.478090
  H      -8.023666     -1.547453      4.917032
  N      -3.982935      2.775424      3.302618
  H      -4.323784      2.958668      2.360005
88
Coordinates from ORCA-job orca E -6085.845508972695
  N      -2.331580      0.874343      4.766734
  Mo     -3.520860      2.455571      4.971293
  N      -5.140883      2.031137      6.033393
  C      -5.079486      2.064369      7.485378
  C      -3.757722      1.446156      7.933690
  N      -2.648919      2.096897      7.201325
  C      -1.471967      1.225627      7.020209
  C      -1.732241      0.211529      5.917993
  C      -2.280336      3.412143      7.782284
  C      -2.060681      4.405356      6.634136
  N      -3.175618      4.314226      5.716664
  H      -0.769362     -0.255875      5.636422
  H      -2.376802     -0.612200      6.289557
  H      -0.639892      1.872346      6.706829
  H      -1.183928      0.727832      7.965706
  H      -1.948291      5.426587      7.043139
  H      -1.115019      4.167574      6.114530
  H      -3.115084      3.763290      8.405278
  H      -1.392708      3.311455      8.432775
  H      -5.917162      1.498921      7.930468
  H      -5.156705      3.102281      7.871298
  H      -3.763318      0.380856      7.662239
  H      -3.613921      1.525757      9.027221
  C      -2.118756      0.161326      3.505373
  C      -3.059479     -1.048106      3.302613
  C      -4.126462     -0.881075      2.242231
  N      -4.058268      0.156139      1.422248
  C      -5.037532      0.292267      0.487675
  N      -6.055303     -0.513410      0.264697
  C      -6.141438     -1.605103      1.083916
  C      -7.214712     -2.512440      0.907458
  C      -7.334390     -3.611185      1.731389
  C      -6.388274     -3.847609      2.755678
  C      -5.333987     -2.977898      2.950288
  C      -5.185063     -1.838399      2.120844
  C      -4.232054      5.292472      5.869465
  C      -4.147998      6.491350      4.882445
  C      -4.350461      6.044219      3.467163
  N      -5.612665      5.838864      3.095299
  C      -5.823789      5.349057      1.848454
  N      -4.920288      5.069734      0.925853
  C      -3.616964      5.297814      1.275412
  C      -2.593538      5.001474      0.342654
  C      -1.269263      5.169871      0.691580
  C      -0.918410      5.643756      1.977001
  C      -1.897641      5.950118      2.900659
  C      -3.266199      5.788169      2.572966
  C      -6.452782      1.827537      5.425051
  C      -6.446451      0.648866      4.429255
  C      -7.529247      0.733957      3.399476
  N      -7.466040      1.781857      2.576010
  C      -8.401240      1.874252      1.602707
  N      -9.385538      1.030944      1.342563
  C      -9.481599     -0.046940      2.177897
  C     -10.508511     -0.997630      1.958133
  C     -10.638862     -2.088551      2.794647
  C      -9.757020     -2.266609      3.883639
  C      -8.739763     -1.362045      4.114483
  C      -8.568651     -0.238799      3.266450
  H      -2.267138      0.861291      2.675991
  H      -1.071149     -0.190759      3.472405
  H      -3.556335     -1.279933      4.258183
  H      -2.480969     -1.953443      3.048974
  H      -4.959481      1.180671     -0.147069
  H      -7.939156     -2.299628      0.120741
  H      -8.174509     -4.296012      1.605157
  H      -6.500413     -4.720747      3.400636
  H      -4.612676     -3.167957      3.745639
  H      -5.215586      4.817512      5.719368
  H      -4.229579      5.711439      6.894385
  H      -4.957400      7.191735      5.136664
  H      -3.188913      7.007898      5.018855
  H      -6.869274      5.153355      1.586870
  H      -2.887079      4.626888     -0.638930
  H      -0.482852      4.932333     -0.027095
  H       0.134132      5.763715      2.238622
  H      -1.617448      6.299810      3.893626
  H      -7.202130      1.642859      6.214344
  H      -6.768899      2.729701      4.874494
  H      -5.485462      0.718962      3.894876
  H      -6.463775     -0.304903      4.970696
  H      -8.314132      2.751472      0.951968
  H     -11.181462     -0.834323      1.115137
  H     -11.428003     -2.820891      2.615554
  H      -9.876126     -3.130939      4.539166
  H      -8.057499     -1.519939      4.949800
  N      -4.018976      2.774025      3.313842
  H      -4.390048      2.960103      2.383143
88
Coordinates from ORCA-job orca E -6085.846246306990
  N      -2.289365      0.905281      4.753787
  Mo     -3.528241      2.447492      4.971457
  N      -5.141307      1.978911      6.018719
  C      -5.090435      2.000728      7.472157
  C      -3.758579      1.408004      7.924528
  N      -2.660075      2.085216      7.200618
  C      -1.463739      1.239139      7.020476
  C      -1.697594      0.234241      5.904156
  C      -2.321448      3.403849      7.791341
  C      -2.086397      4.396671      6.646673
  N      -3.188984      4.302270      5.713059
  H      -0.727343     -0.220924      5.627978
  H      -2.338728     -0.598994      6.260221
  H      -0.642020      1.905898      6.722503
  H      -1.175636      0.736874      7.963341
  H      -1.981255      5.419128      7.053818
  H      -1.134595      4.157850      6.139155
  H      -3.177612      3.746471      8.389635
  H      -1.451302      3.314485      8.466893
  H      -5.918338      1.411988      7.905396
  H      -5.195316      3.033337      7.865661
  H      -3.741398      0.344254      7.647285
  H      -3.621192      1.483843      9.018942
  C      -2.078110      0.195942      3.490054
  C      -3.017667     -1.013527      3.279769
  C      -4.080763     -0.846157      2.215572
  N      -3.989953      0.171525      1.373052
  C      -4.964723      0.306673      0.433982
  N      -6.000755     -0.480151      0.229387
  C      -6.110462     -1.551674      1.071642
  C      -7.203798     -2.439125      0.915104
  C      -7.343997     -3.520338      1.758749
  C      -6.400416     -3.757441      2.785142
  C      -5.328388     -2.906136      2.961951
  C      -5.157471     -1.785226      2.111516
  C      -4.250402      5.278956      5.855788
  C      -4.157799      6.478815      4.871127
  C      -4.347787      6.033722      3.453353
  N      -5.606731      5.828812      3.069907
  C      -5.806074      5.334618      1.823093
  N      -4.893798      5.049580      0.911077
  C      -3.593621      5.277555      1.272141
  C      -2.561255      4.973729      0.351830
  C      -1.240428      5.141931      0.713295
  C      -0.901648      5.623838      1.998924
  C      -1.889590      5.937460      2.910770
  C      -3.254941      5.774326      2.570404
  C      -6.452482      1.788043      5.403074
  C      -6.442745      0.621252      4.394095
  C      -7.543833      0.704920      3.384386
  N      -7.481875      1.741225      2.544934
  C      -8.429860      1.829363      1.584747
  N      -9.423521      0.989785      1.348015
  C      -9.520739     -0.073058      2.202822
  C     -10.560200     -1.016083      2.012195
  C     -10.694811     -2.088872      2.871736
  C      -9.803700     -2.256017      3.954972
  C      -8.772925     -1.359031      4.156597
  C      -8.597627     -0.255706      3.284162
  H      -2.222781      0.899018      2.662398
  H      -1.030156     -0.155591      3.458869
  H      -3.514667     -1.253501      4.232839
  H      -2.434870     -1.914609      3.020122
  H      -4.865909      1.177356     -0.222305
  H      -7.925545     -2.225725      0.125908
  H      -8.197331     -4.190817      1.645546
  H      -6.528624     -4.616414      3.445962
  H      -4.609656     -3.096585      3.759580
  H      -5.231268      4.801961      5.695744
  H      -4.257443      5.695267      6.881500
  H      -4.969940      7.178537      5.118179
  H      -3.199816      6.994882      5.016920
  H      -6.849311      5.139951      1.551400
  H      -2.845414      4.593286     -0.630305
  H      -0.447199      4.898414      0.004119
  H       0.148404      5.744442      2.270197
  H      -1.618860      6.292920      3.904311
  H      -7.205360      1.597401      6.187577
  H      -6.762051      2.697738      4.861491
  H      -5.493916      0.715324      3.843001
  H      -6.435202     -0.338884      4.924526
  H      -8.345774      2.698126      0.922166
  H     -11.241250     -0.860433      1.174186
  H     -11.496234     -2.813470      2.716764
  H      -9.927382     -3.104680      4.629894
  H      -8.083803     -1.507111      4.988428
  N      -4.052609      2.774819      3.324483
  H      -4.453696      2.967553      2.407611
88
Coordinates from ORCA-job orca E -6085.846848714670
  N      -2.256244      0.932977      4.746225
  Mo     -3.540782      2.439531      4.975715
  N      -5.143426      1.925316      6.011303
  C      -5.098027      1.934138      7.465807
  C      -3.753381      1.373379      7.918587
  N      -2.670089      2.080020      7.199794
  C      -1.452994      1.262525      7.019939
  C      -1.661832      0.262023      5.894706
  C      -2.364604      3.403338      7.797821
  C      -2.120261      4.395846      6.656026
  N      -3.211559      4.293868      5.708454
  H      -0.683257     -0.176361      5.620721
  H      -2.292123     -0.583238      6.242076
  H      -0.645511      1.950297      6.731326
  H      -1.159699      0.760938      7.961233
  H      -2.025543      5.420230      7.060045
  H      -1.161992      4.159466      6.160075
  H      -3.240579      3.733776      8.373839
  H      -1.510523      3.327498      8.495282
  H      -5.911129      1.317370      7.888443
  H      -5.235276      2.959061      7.868707
  H      -3.708175      0.311206      7.638642
  H      -3.620373      1.449036      9.013397
  C      -2.043933      0.229772      3.480066
  C      -2.974321     -0.985159      3.261272
  C      -4.034301     -0.815632      2.194760
  N      -3.925421      0.190754      1.340690
  C      -4.893293      0.327577      0.394903
  N      -5.941910     -0.443998      0.197877
  C      -6.072243     -1.502390      1.053485
  C      -7.181225     -2.372099      0.906074
  C      -7.340398     -3.441962      1.760566
  C      -6.400872     -3.684999      2.789252
  C      -5.314500     -2.850442      2.958128
  C      -5.124317     -1.740512      2.097229
  C      -4.276188      5.270652      5.834435
  C      -4.167274      6.469847      4.852069
  C      -4.343586      6.025684      3.432245
  N      -5.599592      5.835869      3.031837
  C      -5.787754      5.342064      1.783288
  N      -4.866444      5.041805      0.885350
  C      -3.568521      5.254734      1.263370
  C      -2.527517      4.934987      0.358571
  C      -1.209824      5.089429      0.737585
  C      -0.882868      5.574187      2.025009
  C      -1.879408      5.903818      2.921998
  C      -3.241715      5.752979      2.564224
  C      -6.455908      1.744246      5.393880
  C      -6.443232      0.594855      4.366332
  C      -7.563936      0.681469      3.378730
  N      -7.506158      1.711131      2.529997
  C      -8.472075      1.802817      1.588681
  N      -9.476447      0.969242      1.374721
  C      -9.569331     -0.085199      2.240814
  C     -10.618488     -1.021815      2.075237
  C     -10.748741     -2.084896      2.948155
  C      -9.843790     -2.247341      4.020604
  C      -8.802946     -1.356324      4.197316
  C      -8.631064     -0.265559      3.309203
  H      -2.192789      0.935423      2.654938
  H      -0.993183     -0.113052      3.446993
  H      -3.469658     -1.238369      4.211307
  H      -2.383641     -1.878677      2.992806
  H      -4.776331      1.186053     -0.274329
  H      -7.898773     -2.154228      0.114319
  H      -8.205259     -4.098454      1.654016
  H      -6.543887     -4.534883      3.458561
  H      -4.599488     -3.045511      3.757818
  H      -5.254418      4.793490      5.660272
  H      -4.297990      5.685515      6.860268
  H      -4.979484      7.172535      5.090132
  H      -3.209027      6.982107      5.008699
  H      -6.829554      5.160628      1.497284
  H      -2.802662      4.553166     -0.625492
  H      -0.409891      4.833224      0.040621
  H       0.164709      5.685072      2.309393
  H      -1.618120      6.261508      3.917181
  H      -7.208320      1.540458      6.175515
  H      -6.765486      2.662673      4.867646
  H      -5.507733      0.713735      3.799198
  H      -6.410498     -0.373877      4.880182
  H      -8.393717      2.667059      0.919625
  H     -11.311087     -0.869240      1.246252
  H     -11.558125     -2.804364      2.812661
  H      -9.965124     -3.087072      4.706905
  H      -8.102509     -1.499981      5.020436
  N      -4.091802      2.772014      3.335734
  H      -4.522683      2.969933      2.433211
88
Coordinates from ORCA-job orca E -6085.847396930211
  N      -2.228110      0.971658      4.732026
  Mo     -3.566785      2.432025      4.983714
  N      -5.151092      1.863067      6.015256
  C      -5.103827      1.856022      7.470534
  C      -3.741737      1.336135      7.915801
  N      -2.681836      2.079037      7.198109
  C      -1.441260      1.297765      7.011785
  C      -1.622676      0.303326      5.875912
  C      -2.414390      3.408374      7.802020
  C      -2.168028      4.402022      6.662680
  N      -3.249171      4.289849      5.703008
  H      -0.633221     -0.109508      5.600718
  H      -2.233479     -0.560379      6.213670
  H      -0.653750      2.011226      6.730457
  H      -1.135401      0.797294      7.949518
  H      -2.086465      5.428744      7.063304
  H      -1.202632      4.172462      6.177379
  H      -3.309159      3.720909      8.358831
  H      -1.574336      3.348764      8.518239
  H      -5.894218      1.204132      7.884242
  H      -5.279876      2.869298      7.887175
  H      -3.661435      0.276913      7.632479
  H      -3.608899      1.411871      9.010725
  C      -2.009081      0.281089      3.460709
  C      -2.926473     -0.941076      3.226844
  C      -3.986388     -0.764032      2.160839
  N      -3.862372      0.236271      1.301774
  C      -4.827752      0.383710      0.354719
  N      -5.891916     -0.368163      0.165615
  C      -6.039900     -1.419124      1.027600
  C      -7.168613     -2.265157      0.890735
  C      -7.346042     -3.327293      1.751050
  C      -6.405029     -3.586746      2.774626
  C      -5.299770     -2.775162      2.933532
  C      -5.091627     -1.671919      2.068097
  C      -4.314213      5.270011      5.801876
  C      -4.180949      6.464323      4.817535
  C      -4.333858      6.014384      3.396628
  N      -5.583514      5.837217      2.971476
  C      -5.751653      5.332605      1.723988
  N      -4.815347      5.008936      0.849867
  C      -3.522796      5.209176      1.252938
  C      -2.467215      4.862816      0.375346
  C      -1.155786      5.003556      0.781578
  C      -0.849854      5.502014      2.068824
  C      -1.861011      5.858207      2.939512
  C      -3.217212      5.719627      2.554443
  C      -6.467050      1.683531      5.402351
  C      -6.450295      0.550331      4.358989
  C      -7.587383      0.639052      3.389824
  N      -7.525615      1.656474      2.526033
  C      -8.504349      1.750649      1.598189
  N      -9.521332      0.925939      1.406943
  C      -9.616703     -0.115815      2.288765
  C     -10.675990     -1.044583      2.146630
  C     -10.807455     -2.094473      3.036116
  C      -9.894266     -2.250012      4.102640
  C      -8.843127     -1.366435      4.256504
  C      -8.669251     -0.291414      3.349922
  H      -2.164894      0.991514      2.640674
  H      -0.953893     -0.047835      3.424781
  H      -3.417847     -1.214034      4.173264
  H      -2.327411     -1.825009      2.944285
  H      -4.694565      1.234974     -0.320863
  H      -7.886229     -2.034601      0.102417
  H      -8.226698     -3.964278      1.653871
  H      -6.562548     -4.430408      3.448668
  H      -4.584469     -2.982354      3.730058
  H      -5.290031      4.794570      5.610926
  H      -4.356885      5.687363      6.826060
  H      -4.993837      7.172018      5.038163
  H      -3.223490      6.973638      4.989061
  H      -6.789824      5.162583      1.417610
  H      -2.726377      4.470999     -0.609212
  H      -0.344378      4.726216      0.106095
  H       0.193007      5.603088      2.373931
  H      -1.616424      6.226165      3.935287
  H      -7.214731      1.464096      6.184329
  H      -6.783929      2.607906      4.891355
  H      -5.526503      0.690310      3.779481
  H      -6.394309     -0.425796      4.857204
  H      -8.425281      2.606595      0.918451
  H     -11.375742     -0.897411      1.322522
  H     -11.624359     -2.808531      2.918049
  H     -10.017571     -3.078406      4.802452
  H      -8.135794     -1.503979      5.074820
  N      -4.145699      2.768769      3.354672
  H      -4.609773      2.971038      2.469223
88
Coordinates from ORCA-job orca E -6085.847904777122
  N      -2.211022      1.013878      4.726488
  Mo     -3.598932      2.427936      5.002438
  N      -5.160844      1.805821      6.035945
  C      -5.106425      1.784256      7.491629
  C      -3.725429      1.309707      7.924865
  N      -2.693839      2.088158      7.202932
  C      -1.431538      1.343317      7.007949
  C      -1.588918      0.352596      5.865081
  C      -2.462445      3.423909      7.808822
  C      -2.220427      4.418576      6.670786
  N      -3.293114      4.291954      5.702179
  H      -0.589153     -0.032377      5.586512
  H      -2.176196     -0.529938      6.196539
  H      -0.664961      2.080107      6.729113
  H      -1.109742      0.846321      7.942060
  H      -2.154299      5.447745      7.067493
  H      -1.248280      4.199245      6.194166
  H      -3.372337      3.717414      8.351228
  H      -1.632107      3.381720      8.537739
  H      -5.869249      1.096517      7.899596
  H      -5.321735      2.783941      7.922094
  H      -3.609095      0.254416      7.639295
  H      -3.588997      1.387791      9.019292
  C      -1.978353      0.342064      3.447971
  C      -2.881101     -0.886318      3.190063
  C      -3.937878     -0.695838      2.121931
  N      -3.798281      0.305552      1.266463
  C      -4.758355      0.470178      0.316790
  N      -5.835889     -0.262351      0.126019
  C      -6.001610     -1.313214      0.985266
  C      -7.148129     -2.135265      0.849884
  C      -7.344900     -3.196029      1.707859
  C      -6.404824     -3.479224      2.726110
  C      -5.281694     -2.691758      2.883024
  C      -5.055188     -1.588172      2.022504
  C      -4.353041      5.280492      5.764520
  C      -4.187084      6.462745      4.770646
  C      -4.321787      5.999724      3.351803
  N      -5.566613      5.849757      2.902614
  C      -5.721955      5.331365      1.658656
  N      -4.776237      4.966563      0.810906
  C      -3.487259      5.138016      1.238720
  C      -2.423461      4.745186      0.391344
  C      -1.117229      4.856606      0.824269
  C      -0.825082      5.372716      2.107570
  C      -1.844585      5.774535      2.949050
  C      -3.195646      5.663867      2.537650
  C      -6.481612      1.617631      5.432169
  C      -6.460215      0.498831      4.374450
  C      -7.608293      0.590161      3.417325
  N      -7.543842      1.601420      2.545988
  C      -8.533816      1.702890      1.630453
  N      -9.562184      0.887875      1.455895
  C      -9.658693     -0.147829      2.345263
  C     -10.726678     -1.068637      2.218938
  C     -10.856847     -2.113590      3.115219
  C      -9.933679     -2.271564      4.172791
  C      -8.874016     -1.395195      4.311716
  C      -8.701773     -0.325974      3.397734
  H      -2.139689      1.060506      2.635689
  H      -0.918606      0.028283      3.411110
  H      -3.371760     -1.182270      4.129856
  H      -2.272829     -1.759394      2.892288
  H      -4.608782      1.320350     -0.356974
  H      -7.864067     -1.886498      0.065381
  H      -8.240375     -3.812859      1.613820
  H      -6.577424     -4.321872      3.397916
  H      -4.567523     -2.916842      3.675920
  H      -5.327714      4.809994      5.557522
  H      -4.416873      5.707520      6.783641
  H      -4.994181      7.183219      4.970248
  H      -3.226427      6.962745      4.953064
  H      -6.757942      5.186173      1.332093
  H      -2.672422      4.340923     -0.590906
  H      -0.299405      4.542856      0.172644
  H       0.213706      5.451762      2.432976
  H      -1.611075      6.155721      3.942649
  H      -7.220769      1.380634      6.217010
  H      -6.812443      2.544971      4.935785
  H      -5.544745      0.656348      3.787546
  H      -6.386568     -0.483704      4.858233
  H      -8.454183      2.554905      0.945749
  H     -11.434285     -0.920547      1.401555
  H     -11.680131     -2.822205      3.008561
  H     -10.056457     -3.095713      4.877934
  H      -8.158677     -1.533356      5.123127
  N      -4.208631      2.762554      3.383846
  H      -4.706262      2.964286      2.516170
88
Coordinates from ORCA-job orca E -6085.848485106994
  N      -2.222690      1.063306      4.713388
  Mo     -3.646080      2.436803      5.025376
  N      -5.180276      1.768872      6.072365
  C      -5.107694      1.728739      7.527307
  C      -3.707181      1.294680      7.936398
  N      -2.708600      2.106389      7.204341
  C      -1.429551      1.394955      6.990159
  C      -1.573586      0.409448      5.841011
  C      -2.504812      3.446103      7.812672
  C      -2.273837      4.445186      6.677491
  N      -3.342437      4.306237      5.705083
  H      -0.566652      0.053028      5.550685
  H      -2.134023     -0.491473      6.169479
  H      -0.683937      2.151766      6.708537
  H      -1.085884      0.899594      7.917197
  H      -2.221648      5.475018      7.073894
  H      -1.296967      4.239127      6.204268
  H      -3.423621      3.720790      8.349836
  H      -1.677265      3.417533      8.545459
  H      -5.840497      1.007773      7.933178
  H      -5.354394      2.712775      7.976243
  H      -3.560920      0.245111      7.643551
  H      -3.558179      1.371650      9.029319
  C      -1.983239      0.414022      3.424556
  C      -2.865932     -0.824591      3.144776
  C      -3.925623     -0.625881      2.079312
  N      -3.786428      0.386168      1.236179
  C      -4.744192      0.562299      0.286679
  N      -5.823607     -0.166131      0.088010
  C      -5.989050     -1.228222      0.933855
  C      -7.138389     -2.044802      0.791040
  C      -7.336428     -3.116613      1.635391
  C      -6.392626     -3.418342      2.644670
  C      -5.265352     -2.637403      2.807804
  C      -5.039982     -1.519815      1.964890
  C      -4.387628      5.310905      5.723281
  C      -4.177553      6.473364      4.713942
  C      -4.284278      5.987027      3.300173
  N      -5.519766      5.856189      2.819693
  C      -5.652821      5.314433      1.582581
  N      -4.692903      4.906888      0.770629
  C      -3.412305      5.057908      1.230784
  C      -2.335477      4.619330      0.423598
  C      -1.038923      4.710738      0.890669
  C      -0.770040      5.253665      2.167708
  C      -1.802769      5.700916      2.970074
  C      -3.144367      5.608552      2.524799
  C      -6.508178      1.566671      5.485598
  C      -6.483251      0.462308      4.413464
  C      -7.640328      0.553044      3.466188
  N      -7.582745      1.565434      2.595287
  C      -8.582906      1.670453      1.690841
  N      -9.614151      0.856496      1.526005
  C      -9.701336     -0.181901      2.413596
  C     -10.766469     -1.106521      2.292590
  C     -10.882501     -2.158124      3.183666
  C      -9.948234     -2.318693      4.230879
  C      -8.891571     -1.437661      4.365452
  C      -8.734113     -0.361531      3.456436
  H      -2.158710      1.141373      2.622916
  H      -0.918461      0.119857      3.379542
  H      -3.349457     -1.147464      4.079360
  H      -2.244447     -1.681939      2.828261
  H      -4.592775      1.420638     -0.376256
  H      -7.856458     -1.782301      0.012928
  H      -8.236357     -3.726913      1.538799
  H      -6.565520     -4.270176      3.304800
  H      -4.547981     -2.877117      3.593600
  H      -5.363082      4.850813      5.499152
  H      -4.472502      5.754032      6.733975
  H      -4.977305      7.209904      4.881461
  H      -3.213932      6.962660      4.910997
  H      -6.682629      5.188693      1.229226
  H      -2.566947      4.195693     -0.554777
  H      -0.211134      4.361031      0.270612
  H       0.261238      5.318392      2.519378
  H      -1.587332      6.103814      3.959268
  H      -7.232902      1.309188      6.277149
  H      -6.859182      2.495279      5.005780
  H      -5.575142      0.637156      3.820541
  H      -6.392806     -0.525911      4.882808
  H      -8.509561      2.523776      1.007008
  H     -11.482521     -0.958216      1.482574
  H     -11.702142     -2.871237      3.079265
  H     -10.059773     -3.148534      4.931319
  H      -8.166692     -1.576832      5.168318
  N      -4.294562      2.769348      3.422377
  H      -4.828194      2.969723      2.575553
88
Coordinates from ORCA-job orca E -6085.848806407948
  N      -2.231892      1.092237      4.700871
  Mo     -3.676236      2.441107      5.035005
  N      -5.190875      1.742471      6.090858
  C      -5.104659      1.689672      7.545001
  C      -3.691291      1.285276      7.937439
  N      -2.716594      2.119741      7.198434
  C      -1.426264      1.432186      6.971932
  C      -1.561480      0.447963      5.821040
  C      -2.532436      3.461937      7.808216
  C      -2.311571      4.464232      6.675128
  N      -3.378339      4.314585      5.701930
  H      -0.550099      0.112101      5.521952
  H      -2.101258     -0.465192      6.150333
  H      -0.695991      2.202244      6.686402
  H      -1.066833      0.940421      7.894780
  H      -2.270140      5.494430      7.071354
  H      -1.331941      4.268821      6.202967
  H      -3.456745      3.722491      8.342903
  H      -1.705960      3.443464      8.542475
  H      -5.815432      0.945891      7.949042
  H      -5.373026      2.661756      8.007059
  H      -3.523390      0.240175      7.640285
  H      -3.534056      1.362794      9.029197
  C      -1.987140      0.458394      3.405689
  C      -2.850249     -0.791540      3.114382
  C      -3.916633     -0.593735      2.054292
  N      -3.788851      0.428433      1.221426
  C      -4.747871      0.604451      0.273494
  N      -5.821850     -0.131182      0.069718
  C      -5.975354     -1.204159      0.904462
  C      -7.117095     -2.029874      0.754884
  C      -7.302288     -3.114567      1.586095
  C      -6.352078     -3.420456      2.587859
  C      -5.230919     -2.631459      2.756665
  C      -5.019859     -1.499603      1.928988
  C      -4.416786      5.325095      5.694510
  C      -4.181715      6.477461      4.679070
  C      -4.262030      5.976429      3.268524
  N      -5.488134      5.847587      2.763834
  C      -5.598756      5.289718      1.531286
  N      -4.624891      4.862372      0.746349
  C      -3.353177      5.010161      1.231898
  C      -2.262996      4.551086      0.454868
  C      -0.975626      4.640752      0.948098
  C      -0.729816      5.203428      2.221030
  C      -1.776155      5.671148      2.994156
  C      -3.108813      5.579110      2.522881
  C      -6.524374      1.532344      5.517073
  C      -6.502030      0.441262      4.431554
  C      -7.668064      0.539013      3.494993
  N      -7.614739      1.556782      2.629924
  C      -8.626438      1.675100      1.739680
  N      -9.666104      0.869744      1.584418
  C      -9.748010     -0.174573      2.465801
  C     -10.820269     -1.091767      2.352795
  C     -10.929169     -2.150636      3.236529
  C      -9.979297     -2.327180      4.266938
  C      -8.915854     -1.452926      4.394171
  C      -8.767536     -0.367795      3.493929
  H      -2.177838      1.189748      2.610969
  H      -0.917904      0.182896      3.353066
  H      -3.323994     -1.134580      4.046802
  H      -2.216280     -1.634683      2.784066
  H      -4.604708      1.471166     -0.380330
  H      -7.839751     -1.764674     -0.018068
  H      -8.196815     -3.732209      1.485102
  H      -6.514250     -4.282965      3.236791
  H      -4.507470     -2.875560      3.535562
  H      -5.390370      4.868298      5.457130
  H      -4.517809      5.775492      6.700543
  H      -4.981410      7.218667      4.824175
  H      -3.220214      6.965865      4.889577
  H      -6.621661      5.169726      1.156435
  H      -2.476914      4.113075     -0.521164
  H      -0.137469      4.274954      0.351681
  H       0.294469      5.267933      2.592715
  H      -1.578398      6.090315      3.980346
  H      -7.238099      1.259739      6.313355
  H      -6.888889      2.463245      5.051994
  H      -5.599949      0.627111      3.833072
  H      -6.402037     -0.552451      4.887353
  H      -8.556507      2.532700      1.060816
  H     -11.547845     -0.932561      1.555204
  H     -11.754992     -2.857509      3.138504
  H     -10.085012     -3.163027      4.961160
  H      -8.179501     -1.602680      5.184705
  N      -4.349186      2.771209      3.441391
  H      -4.905177      2.970259      2.608452
88
Coordinates from ORCA-job orca E -6085.849975192399
  N      -2.231633      1.180151      4.700725
  Mo     -3.713139      2.467481      5.070579
  N      -5.194612      1.712211      6.127712
  C      -5.093686      1.639610      7.580187
  C      -3.662525      1.277819      7.957191
  N      -2.723897      2.150924      7.215044
  C      -1.415100      1.505441      6.968032
  C      -1.531953      0.534284      5.803929
  C      -2.569099      3.492362      7.834717
  C      -2.369346      4.506804      6.705036
  N      -3.430863      4.338406      5.727081
  H      -0.514853      0.232398      5.488547
  H      -2.044253     -0.397232      6.123999
  H      -0.710047      2.301040      6.688440
  H      -1.034440      1.010637      7.880566
  H      -2.352414      5.535195      7.106526
  H      -1.384030      4.335457      6.233982
  H      -3.497632      3.730762      8.372620
  H      -1.739836      3.489723      8.566396
  H      -5.777083      0.868629      7.980252
  H      -5.387908      2.596921      8.057288
  H      -3.469588      0.242023      7.643313
  H      -3.491974      1.346166      9.047202
  C      -1.979595      0.583552      3.392123
  C      -2.841414     -0.657874      3.073718
  C      -3.905165     -0.437158      2.020466
  N      -3.778440      0.601545      1.208840
  C      -4.744139      0.799436      0.272770
  N      -5.820123      0.068761      0.061638
  C      -5.970172     -1.020554      0.874099
  C      -7.109176     -1.848059      0.711406
  C      -7.283742     -2.952872      1.517561
  C      -6.331301     -3.273456      2.512487
  C      -5.217761     -2.480041      2.698291
  C      -5.011552     -1.335068      1.888901
  C      -4.445801      5.373753      5.660109
  C      -4.155504      6.475891      4.601543
  C      -4.239531      5.924803      3.209552
  N      -5.462757      5.851996      2.682253
  C      -5.583725      5.252670      1.472511
  N      -4.623520      4.727437      0.730203
  C      -3.354337      4.816112      1.236979
  C      -2.282292      4.250156      0.508045
  C      -1.001197      4.277470      1.025810
  C      -0.743875      4.882659      2.276027
  C      -1.772632      5.453941      3.002970
  C      -3.098732      5.427179      2.506335
  C      -6.523343      1.468470      5.555729
  C      -6.485964      0.395505      4.448388
  C      -7.662128      0.493444      3.525181
  N      -7.633674      1.532618      2.682746
  C      -8.651257      1.654684      1.802894
  N      -9.681704      0.839683      1.639264
  C      -9.743570     -0.223911      2.498710
  C     -10.815011     -1.141824      2.383141
  C     -10.912653     -2.214815      3.250576
  C      -9.950071     -2.405921      4.266643
  C      -8.887480     -1.530388      4.396373
  C      -8.750269     -0.430346      3.512545
  H      -2.173983      1.335917      2.618721
  H      -0.908846      0.314099      3.333403
  H      -3.317780     -1.020331      3.997134
  H      -2.205303     -1.489415      2.722465
  H      -4.605131      1.678658     -0.365817
  H      -7.834715     -1.573010     -0.055666
  H      -8.170161     -3.577813      1.400182
  H      -6.485647     -4.151409      3.142184
  H      -4.490783     -2.736239      3.470181
  H      -5.426283      4.935317      5.418159
  H      -4.546696      5.868093      6.644261
  H      -4.925466      7.255223      4.703774
  H      -3.176792      6.929048      4.808826
  H      -6.605468      5.175768      1.081247
  H      -2.505619      3.781006     -0.451321
  H      -0.178203      3.829237      0.465524
  H       0.274651      4.897527      2.668577
  H      -1.566840      5.903707      3.973986
  H      -7.221509      1.164027      6.354294
  H      -6.917487      2.394807      5.108616
  H      -5.593754      0.612376      3.843678
  H      -6.365567     -0.604643      4.885325
  H      -8.597109      2.527624      1.141517
  H     -11.553770     -0.968872      1.598709
  H     -11.741700     -2.919053      3.153650
  H     -10.047434     -3.251454      4.950369
  H      -8.146973     -1.688300      5.181147
  N      -4.454541      2.779764      3.498769
  H      -5.051030      2.960374      2.690187
88
Coordinates from ORCA-job orca E -6085.850622850261
  N      -2.248291      1.237379      4.696016
  Mo     -3.751237      2.483832      5.101451
  N      -5.202850      1.693647      6.173915
  C      -5.081221      1.609374      7.624070
  C      -3.635806      1.280806      7.978184
  N      -2.728857      2.177621      7.224743
  C      -1.410802      1.559317      6.956089
  C      -1.522391      0.595034      5.785377
  C      -2.591073      3.521304      7.844302
  C      -2.407195      4.539319      6.714027
  N      -3.468939      4.358263      5.737474
  H      -0.503072      0.317784      5.455371
  H      -2.011727     -0.349753      6.101518
  H      -0.724099      2.369846      6.673839
  H      -1.009338      1.064902      7.859785
  H      -2.402712      5.567324      7.115956
  H      -1.419807      4.381651      6.241677
  H      -3.521338      3.745946      8.385146
  H      -1.758372      3.530692      8.572061
  H      -5.738640      0.816962      8.025598
  H      -5.393948      2.553898      8.114671
  H      -3.424588      0.251410      7.655153
  H      -3.448700      1.347809      9.065408
  C      -1.997705      0.663104      3.377318
  C      -2.855068     -0.575821      3.039853
  C      -3.913933     -0.337550      1.985729
  N      -3.772599      0.706485      1.183352
  C      -4.732132      0.923853      0.245916
  N      -5.816328      0.207395      0.026283
  C      -5.980482     -0.887550      0.828046
  C      -7.130245     -1.698473      0.657823
  C      -7.320561     -2.807305      1.454893
  C      -6.372214     -3.150447      2.446134
  C      -5.248397     -2.373730      2.639283
  C      -5.027659     -1.223310      1.841656
  C      -4.462431      5.410655      5.626531
  C      -4.133168      6.474830      4.539149
  C      -4.211389      5.883940      3.162724
  N      -5.428617      5.829927      2.617114
  C      -5.548045      5.193854      1.426590
  N      -4.592374      4.612910      0.720004
  C      -3.328977      4.681770      1.244582
  C      -2.264102      4.056090      0.555829
  C      -0.990866      4.061416      1.094600
  C      -0.734495      4.705078      2.325163
  C      -1.756451      5.335742      3.012581
  C      -3.074811      5.330489      2.495491
  C      -6.533523      1.427621      5.615650
  C      -6.486799      0.362600      4.500187
  C      -7.660627      0.456488      3.574099
  N      -7.638649      1.501543      2.737989
  C      -8.651748      1.618502      1.853272
  N      -9.672254      0.793290      1.678187
  C      -9.726824     -0.277621      2.529157
  C     -10.782980     -1.210665      2.395791
  C     -10.869526     -2.295626      3.249603
  C      -9.912376     -2.482631      4.271266
  C      -8.865037     -1.591572      4.419140
  C      -8.737926     -0.479936      3.548125
  H      -2.199174      1.426533      2.616741
  H      -0.925635      0.401827      3.310939
  H      -3.333392     -0.952179      3.956559
  H      -2.216464     -1.399953      2.676799
  H      -4.581667      1.807364     -0.384085
  H      -7.852360     -1.406922     -0.106365
  H      -8.217187     -3.416883      1.334452
  H      -6.538624     -4.031591      3.068164
  H      -4.524988     -2.646510      3.408863
  H      -5.447203      4.985037      5.381102
  H      -4.566035      5.934173      6.594734
  H      -4.885712      7.274729      4.606431
  H      -3.146959      6.910877      4.747436
  H      -6.565619      5.132152      1.021212
  H      -2.486978      3.558032     -0.388926
  H      -0.174157      3.566169      0.565606
  H       0.277586      4.703410      2.734385
  H      -1.551533      5.815562      3.969276
  H      -7.216570      1.105473      6.420135
  H      -6.949169      2.349004      5.178770
  H      -5.596217      0.592746      3.897545
  H      -6.357786     -0.639929      4.929112
  H      -8.601615      2.495812      1.197035
  H     -11.517733     -1.041718      1.606752
  H     -11.684441     -3.013751      3.136259
  H     -10.000636     -3.338051      4.943831
  H      -8.127888     -1.746935      5.207514
  N      -4.539682      2.782653      3.551513
  H      -5.169299      2.951870      2.765536
88
Coordinates from ORCA-job orca E -6085.851328304127
  N      -2.270766      1.292833      4.670534
  Mo     -3.786036      2.504956      5.113382
  N      -5.210118      1.678543      6.194924
  C      -5.070230      1.581991      7.642100
  C      -3.613808      1.276503      7.975195
  N      -2.732233      2.193637      7.216193
  C      -1.408610      1.598450      6.923937
  C      -1.519173      0.648180      5.742125
  C      -2.605158      3.533758      7.844529
  C      -2.438916      4.562736      6.721513
  N      -3.503450      4.376459      5.748644
  H      -0.499928      0.393143      5.395159
  H      -1.989100     -0.308553      6.050705
  H      -0.736728      2.422258      6.644699
  H      -0.989374      1.097897      7.816013
  H      -2.446126      5.586733      7.132669
  H      -1.451056      4.422654      6.243964
  H      -3.534556      3.743515      8.392762
  H      -1.766887      3.548000      8.565724
  H      -5.707276      0.773193      8.043421
  H      -5.394608      2.515812      8.145652
  H      -3.391460      0.253480      7.639685
  H      -3.411303      1.337576      9.059738
  C      -2.028855      0.737268      3.342181
  C      -2.881547     -0.503910      3.001732
  C      -3.938963     -0.271136      1.945724
  N      -3.791318      0.761998      1.130680
  C      -4.748084      0.971739      0.189294
  N      -5.835509      0.257284     -0.021789
  C      -6.004669     -0.827325      0.792148
  C      -7.157229     -1.636232      0.631089
  C      -7.350943     -2.735737      1.440067
  C      -6.403687     -3.071676      2.434657
  C      -5.278332     -2.296095      2.620014
  C      -5.054244     -1.155037      1.810251
  C      -4.475567      5.445825      5.611129
  C      -4.107449      6.487640      4.513062
  C      -4.171295      5.879733      3.143205
  N      -5.377375      5.852642      2.569225
  C      -5.486044      5.204955      1.385074
  N      -4.530927      4.586408      0.709641
  C      -3.278666      4.626411      1.263217
  C      -2.216373      3.961072      0.609315
  C      -0.955801      3.938222      1.177672
  C      -0.709800      4.593233      2.403710
  C      -1.729378      5.263341      3.057353
  C      -3.035270      5.286567      2.510259
  C      -6.540650      1.388644      5.647783
  C      -6.487577      0.318582      4.535598
  C      -7.653892      0.406724      3.599942
  N      -7.625235      1.444187      2.753569
  C      -8.629588      1.551714      1.858836
  N      -9.648796      0.725381      1.683242
  C      -9.711007     -0.337204      2.543661
  C     -10.766120     -1.271099      2.409203
  C     -10.859518     -2.350014      3.269829
  C      -9.910695     -2.529281      4.300316
  C      -8.864884     -1.636580      4.450119
  C      -8.730498     -0.531153      3.572219
  H      -2.241266      1.507728      2.591780
  H      -0.956027      0.483860      3.264043
  H      -3.359707     -0.881777      3.917728
  H      -2.238925     -1.324180      2.638228
  H      -4.595105      1.848037     -0.449648
  H      -7.878579     -1.351381     -0.136216
  H      -8.249432     -3.343599      1.326546
  H      -6.572638     -3.945571      3.065933
  H      -4.555763     -2.562677      3.392422
  H      -5.464443      5.036470      5.356843
  H      -4.578936      5.984573      6.570458
  H      -4.844369      7.303631      4.554196
  H      -3.116474      6.905412      4.734822
  H      -6.494771      5.166645      0.955722
  H      -2.431341      3.454389     -0.332493
  H      -0.142177      3.411177      0.675517
  H       0.292037      4.570105      2.836690
  H      -1.532155      5.753258      4.010412
  H      -7.210703      1.058647      6.459869
  H      -6.974325      2.301819      5.211765
  H      -5.593717      0.547465      3.937315
  H      -6.361385     -0.682396      4.968751
  H      -8.571716      2.420521      1.192298
  H     -11.494195     -1.108338      1.612820
  H     -11.673261     -3.069180      3.154934
  H     -10.003781     -3.379957      4.978086
  H      -8.134768     -1.785922      5.246072
  N      -4.621438      2.802130      3.589558
  H      -5.281412      2.966985      2.827324
88
Coordinates from ORCA-job orca E -6085.852173263967
  N      -2.297797      1.346610      4.647632
  Mo     -3.818246      2.530260      5.126615
  N      -5.216761      1.670422      6.216532
  C      -5.057844      1.559033      7.659727
  C      -3.591847      1.272070      7.970814
  N      -2.734083      2.208986      7.209375
  C      -1.406500      1.636043      6.892863
  C      -1.517354      0.701413      5.699152
  C      -2.617036      3.543275      7.850140
  C      -2.468158      4.586793      6.738877
  N      -3.534690      4.397611      5.768850
  H      -0.499177      0.470516      5.333592
  H      -1.966046     -0.267822      5.999152
  H      -0.748506      2.472388      6.618226
  H      -0.969903      1.127824      7.772027
  H      -2.488923      5.604518      7.164059
  H      -1.479239      4.468463      6.256987
  H      -3.545444      3.736369      8.405952
  H      -1.773382      3.559927      8.564744
  H      -5.676405      0.735478      8.059344
  H      -5.390147      2.482046      8.177975
  H      -3.360964      0.255875      7.620796
  H      -3.373996      1.325016      9.052486
  C      -2.068745      0.805827      3.310475
  C      -2.906325     -0.446554      2.973430
  C      -3.963452     -0.230398      1.914169
  N      -3.816590      0.792141      1.085464
  C      -4.768841      0.983060      0.136267
  N      -5.850453      0.258327     -0.070682
  C      -6.016794     -0.816685      0.755840
  C      -7.161998     -1.636557      0.598422
  C      -7.351578     -2.727721      1.419477
  C      -6.406335     -3.046008      2.421527
  C      -5.288600     -2.259217      2.603863
  C      -5.070552     -1.124566      1.783594
  C      -4.481246      5.485729      5.605298
  C      -4.071825      6.506703      4.500782
  C      -4.133597      5.888181      3.135641
  N      -5.329639      5.902128      2.538386
  C      -5.438892      5.252261      1.356655
  N      -4.495057      4.593339      0.703583
  C      -3.253191      4.589739      1.281072
  C      -2.203036      3.884872      0.650024
  C      -0.952943      3.823882      1.239073
  C      -0.705701      4.478333      2.464456
  C      -1.713424      5.186462      3.096681
  C      -3.008589      5.249972      2.527869
  C      -6.547153      1.361348      5.681627
  C      -6.489462      0.287976      4.571754
  C      -7.644136      0.377369      3.623111
  N      -7.603778      1.409911      2.770231
  C      -8.598622      1.514683      1.865423
  N      -9.619654      0.691835      1.686266
  C      -9.693905     -0.365192      2.552245
  C     -10.750636     -1.296305      2.412718
  C     -10.854261     -2.372424      3.275660
  C      -9.914116     -2.551308      4.313690
  C      -8.867218     -1.660874      4.468981
  C      -8.722817     -0.557954      3.589484
  H      -2.301796      1.578559      2.569022
  H      -0.993791      0.569355      3.216149
  H      -3.380711     -0.826320      3.890313
  H      -2.253229     -1.259285      2.612751
  H      -4.618558      1.851352     -0.513228
  H      -7.881724     -1.366836     -0.175453
  H      -8.244962     -3.343392      1.309087
  H      -6.571259     -3.914242      3.061231
  H      -4.567685     -2.511502      3.382254
  H      -5.474080      5.095223      5.339700
  H      -4.584525      6.037212      6.556958
  H      -4.786556      7.342660      4.523410
  H      -3.073103      6.898971      4.733419
  H      -6.438848      5.251247      0.906402
  H      -2.418874      3.378686     -0.291437
  H      -0.149917      3.265938      0.753972
  H       0.287366      4.425655      2.914320
  H      -1.514221      5.678768      4.047769
  H      -7.204593      1.023530      6.500671
  H      -6.996350      2.268126      5.248323
  H      -5.588730      0.511359      3.981833
  H      -6.373485     -0.712649      5.008026
  H      -8.528990      2.376137      1.191032
  H     -11.471158     -1.134440      1.609588
  H     -11.668995     -3.089446      3.156453
  H     -10.013920     -3.400170      4.992399
  H      -8.143835     -1.810423      5.270875
  N      -4.696616      2.828344      3.631104
  H      -5.384702      2.990869      2.892852
88
Coordinates from ORCA-job orca E -6085.852976196130
  N      -2.331444      1.391395      4.623148
  Mo     -3.853685      2.550501      5.135583
  N      -5.230069      1.660896      6.231477
  C      -5.053718      1.534087      7.670438
  C      -3.580153      1.261170      7.960883
  N      -2.743095      2.216295      7.199749
  C      -1.412844      1.662951      6.861019
  C      -1.525034      0.744567      5.654983
  C      -2.635393      3.543671      7.854758
  C      -2.500172      4.602410      6.757105
  N      -3.566772      4.413148      5.786827
  H      -0.508668      0.536105      5.272229
  H      -1.954574     -0.236014      5.944981
  H      -0.766325      2.510053      6.592525
  H      -0.961404      1.146212      7.727476
  H      -2.533911      5.613053      7.197364
  H      -1.509404      4.504917      6.273784
  H      -3.563554      3.720916      8.415950
  H      -1.788204      3.560694      8.564889
  H      -5.656616      0.697820      8.066931
  H      -5.391244      2.446775      8.203473
  H      -3.342939      0.251739      7.595997
  H      -3.348587      1.304808      9.039847
  C      -2.116537      0.863895      3.277655
  C      -2.937038     -0.401377      2.945610
  C      -3.996477     -0.201927      1.885465
  N      -3.853295      0.811878      1.044952
  C      -4.804980      0.987384      0.093086
  N      -5.882494      0.254344     -0.106620
  C      -6.043794     -0.812493      0.730964
  C      -7.185058     -1.639232      0.582442
  C      -7.369970     -2.722152      1.415373
  C      -6.422193     -3.027374      2.418822
  C      -5.308221     -2.233472      2.592802
  C      -5.097178     -1.104579      1.762776
  C      -4.484805      5.519994      5.594227
  C      -4.031635      6.521816      4.487901
  C      -4.079243      5.893528      3.126847
  N      -5.264208      5.924614      2.507028
  C      -5.361843      5.271098      1.327214
  N      -4.417311      4.593767      0.694145
  C      -3.186388      4.573458      1.293709
  C      -2.133363      3.857846      0.680222
  C      -0.891753      3.788363      1.286458
  C      -0.656783      4.443019      2.513566
  C      -1.667841      5.160618      3.129908
  C      -2.954010      5.234908      2.542338
  C      -6.560062      1.335667      5.707386
  C      -6.498737      0.258944      4.600022
  C      -7.645870      0.345225      3.643183
  N      -7.601051      1.372964      2.783807
  C      -8.591371      1.471697      1.873876
  N      -9.612504      0.649057      1.696238
  C      -9.691122     -0.402714      2.568059
  C     -10.746472     -1.335120      2.428338
  C     -10.852127     -2.408892      3.294082
  C      -9.915541     -2.583337      4.335571
  C      -8.870222     -1.691197      4.491410
  C      -8.723822     -0.590664      3.609251
  H      -2.372869      1.637563      2.545351
  H      -1.039673      0.646556      3.165296
  H      -3.404727     -0.784440      3.864246
  H      -2.272957     -1.205396      2.586019
  H      -4.658765      1.848786     -0.565740
  H      -7.906781     -1.380624     -0.192992
  H      -8.261555     -3.341592      1.312974
  H      -6.582804     -3.889914      3.066929
  H      -4.586037     -2.474452      3.373273
  H      -5.479574      5.147929      5.312295
  H      -4.593047      6.082498      6.538556
  H      -4.729196      7.372159      4.488858
  H      -3.030091      6.895646      4.737889
  H      -6.351964      5.287136      0.856868
  H      -2.339580      3.350919     -0.262585
  H      -0.087135      3.222398      0.813905
  H       0.329339      4.384421      2.977364
  H      -1.476211      5.657250      4.080018
  H      -7.206107      0.991140      6.532556
  H      -7.022839      2.236832      5.276768
  H      -5.593849      0.478790      4.015284
  H      -6.388713     -0.740650      5.039471
  H      -8.516657      2.326314      1.191905
  H     -11.463473     -1.177214      1.621532
  H     -11.665034     -3.127488      3.173845
  H     -10.015566     -3.430811      5.015642
  H      -8.148984     -1.838336      5.295559
  N      -4.771217      2.851954      3.666509
  H      -5.484259      3.013622      2.951146
88
Coordinates from ORCA-job orca E -6085.853820813836
  N      -2.363599      1.436558      4.611785
  Mo     -3.885445      2.573939      5.152665
  N      -5.244443      1.656984      6.250208
  C      -5.053602      1.514617      7.684750
  C      -3.574274      1.251612      7.957803
  N      -2.753718      2.223765      7.200992
  C      -1.421256      1.688431      6.843541
  C      -1.533298      0.787764      5.624427
  C      -2.654969      3.542892      7.872058
  C      -2.530180      4.618393      6.790693
  N      -3.594082      4.431270      5.816692
  H      -0.518752      0.602293      5.226187
  H      -1.944336     -0.203913      5.902214
  H      -0.784108      2.545348      6.584255
  H      -0.958271      1.162006      7.697847
  H      -2.579165      5.620351      7.248512
  H      -1.535871      4.543668      6.309893
  H      -3.583592      3.704401      8.436850
  H      -1.805755      3.558247      8.579507
  H      -5.644271      0.667765      8.076553
  H      -5.394049      2.417967      8.231828
  H      -3.332453      0.249064      7.577402
  H      -3.331544      1.284361      9.034471
  C      -2.159458      0.923366      3.258523
  C      -2.957674     -0.357132      2.929783
  C      -4.019740     -0.176062      1.869158
  N      -3.888727      0.836684      1.024821
  C      -4.841332      0.995934      0.071726
  N      -5.907949      0.246587     -0.126845
  C      -6.054695     -0.820378      0.712861
  C      -7.182612     -1.664970      0.564171
  C      -7.351986     -2.749168      1.398759
  C      -6.400677     -3.039148      2.403145
  C      -5.299775     -2.227339      2.577796
  C      -5.106072     -1.095675      1.747257
  C      -4.475313      5.560359      5.588883
  C      -3.974961      6.535036      4.477410
  C      -4.029879      5.898913      3.120466
  N      -5.208705      5.963002      2.489959
  C      -5.314385      5.311601      1.310635
  N      -4.384065      4.608109      0.684949
  C      -3.159028      4.555147      1.293722
  C      -2.117392      3.820672      0.683283
  C      -0.878901      3.727168      1.293090
  C      -0.636793      4.372695      2.523120
  C      -1.637145      5.106366      3.138244
  C      -2.919054      5.208727      2.545431
  C      -6.572122      1.316730      5.732790
  C      -6.505909      0.238160      4.626461
  C      -7.643857      0.325935      3.660045
  N      -7.592194      1.352641      2.798806
  C      -8.576640      1.450118      1.882697
  N      -9.599212      0.630287      1.702359
  C      -9.684856     -0.419692      2.575654
  C     -10.741802     -1.349504      2.432459
  C     -10.853400     -2.423252      3.297702
  C      -9.920673     -2.599931      4.341819
  C      -8.873923     -1.710077      4.501177
  C      -8.722208     -0.609070      3.620515
  H      -2.441377      1.696834      2.536097
  H      -1.080388      0.729706      3.128845
  H      -3.418121     -0.746447      3.849200
  H      -2.279546     -1.149384      2.570748
  H      -4.707046      1.857423     -0.588986
  H      -7.907450     -1.419022     -0.212157
  H      -8.233851     -3.382207      1.296276
  H      -6.548461     -3.903555      3.051543
  H      -4.574993     -2.456045      3.359288
  H      -5.473629      5.211194      5.292664
  H      -4.584358      6.138767      6.523228
  H      -4.644047      7.407636      4.463184
  H      -2.964797      6.878291      4.736312
  H      -6.298366      5.358072      0.830288
  H      -2.329037      3.320013     -0.261375
  H      -0.083577      3.147839      0.821396
  H       0.346394      4.295660      2.990137
  H      -1.437840      5.600269      4.088004
  H      -7.209130      0.964834      6.561835
  H      -7.046755      2.212990      5.304851
  H      -5.595140      0.453073      4.049306
  H      -6.405009     -0.761361      5.067600
  H      -8.495046      2.300599      1.196832
  H     -11.454971     -1.190097      1.622754
  H     -11.667694     -3.139571      3.174840
  H     -10.023898     -3.447705      5.020754
  H      -8.155675     -1.859805      5.307449
  N      -4.835606      2.879525      3.709033
  H      -5.569896      3.040569      3.014365
88
Coordinates from ORCA-job orca E -6085.854591287237
  N      -2.399519      1.469164      4.595920
  Mo     -3.916315      2.594457      5.160310
  N      -5.262392      1.656259      6.258716
  C      -5.058211      1.498529      7.688923
  C      -3.574861      1.239978      7.945625
  N      -2.766589      2.226090      7.194203
  C      -1.433623      1.703937      6.820407
  C      -1.548973      0.818325      5.591031
  C      -2.673271      3.536311      7.881646
  C      -2.557540      4.628659      6.817905
  N      -3.619048      4.445570      5.840280
  H      -0.537381      0.650562      5.178427
  H      -1.945664     -0.181531      5.859272
  H      -0.802769      2.567677      6.568725
  H      -0.961486      1.168512      7.663939
  H      -2.620452      5.621230      7.293847
  H      -1.560310      4.575680      6.339660
  H      -3.601630      3.683987      8.450288
  H      -1.821938      3.547685      8.586313
  H      -5.640212      0.643773      8.075953
  H      -5.398229      2.393866      8.249388
  H      -3.331623      0.243622      7.550263
  H      -3.322221      1.261248      9.020154
  C      -2.208138      0.964866      3.236547
  C      -2.988939     -0.328759      2.915690
  C      -4.052770     -0.166818      1.853295
  N      -3.929402      0.839285      0.999273
  C      -4.881867      0.981110      0.043842
  N      -5.940830      0.219395     -0.149625
  C      -6.078501     -0.841554      0.698984
  C      -7.198137     -1.697861      0.556351
  C      -7.358949     -2.775935      1.400623
  C      -6.406096     -3.049041      2.408044
  C      -5.312807     -2.225468      2.576834
  C      -5.129276     -1.098520      1.737508
  C      -4.465516      5.593976      5.583158
  C      -3.921734      6.548615      4.474386
  C      -3.971349      5.908869      3.119441
  N      -5.142843      5.988712      2.476274
  C      -5.243120      5.342481      1.294293
  N      -4.313853      4.632412      0.674355
  C      -3.095799      4.564981      1.294817
  C      -2.050647      3.835014      0.684927
  C      -0.815577      3.735832      1.300953
  C      -0.581907      4.366942      2.539705
  C      -1.586260      5.094157      3.155930
  C      -2.863201      5.207162      2.554113
  C      -6.588097      1.303648      5.747307
  C      -6.517542      0.223864      4.641701
  C      -7.652119      0.306908      3.671779
  N      -7.605254      1.334353      2.810442
  C      -8.589883      1.425703      1.893816
  N      -9.609629      0.602299      1.715217
  C      -9.690641     -0.447640      2.589032
  C     -10.744085     -1.381408      2.447312
  C     -10.849715     -2.456782      3.311530
  C      -9.913724     -2.630894      4.352758
  C      -8.870243     -1.736953      4.510623
  C      -8.725362     -0.633562      3.631783
  H      -2.513023      1.735615      2.521247
  H      -1.128314      0.790325      3.089955
  H      -3.444010     -0.718418      3.837472
  H      -2.300036     -1.113728      2.561248
  H      -4.754959      1.837845     -0.624077
  H      -7.924629     -1.465253     -0.222295
  H      -8.235300     -3.417301      1.302985
  H      -6.546809     -3.909142      3.063544
  H      -4.587303     -2.440370      3.361393
  H      -5.465037      5.265260      5.269531
  H      -4.578548      6.182740      6.510420
  H      -4.569721      7.436493      4.445745
  H      -2.908185      6.869753      4.748066
  H      -6.220110      5.404449      0.802315
  H      -2.255883      3.343895     -0.265912
  H      -0.017671      3.161243      0.828127
  H       0.397938      4.284908      3.012631
  H      -1.391412      5.580864      4.110266
  H      -7.216944      0.944975      6.579630
  H      -7.073394      2.195630      5.322138
  H      -5.604679      0.438228      4.067876
  H      -6.418597     -0.774974      5.084196
  H      -8.511147      2.273858      1.205215
  H     -11.459098     -1.224155      1.638953
  H     -11.661355     -3.176071      3.189840
  H     -10.010952     -3.480336      5.030293
  H      -8.149200     -1.885672      5.314544
  N      -4.893191      2.906417      3.738144
  H      -5.643819      3.068660      3.060566
88
Coordinates from ORCA-job orca E -6085.855306237179
  N      -2.436988      1.527933      4.571906
  Mo     -3.959654      2.616498      5.172571
  N      -5.275653      1.639644      6.276909
  C      -5.046590      1.464032      7.700363
  C      -3.555237      1.227191      7.930573
  N      -2.776917      2.239857      7.183259
  C      -1.439076      1.749455      6.784751
  C      -1.553108      0.881976      5.542181
  C      -2.703242      3.540758      7.889381
  C      -2.609869      4.652830      6.845138
  N      -3.667177      4.464626      5.862707
  H      -0.545260      0.747473      5.109420
  H      -1.920801     -0.131885      5.797920
  H      -0.826758      2.628669      6.541007
  H      -0.947002      1.208601      7.613175
  H      -2.698451      5.633583      7.340929
  H      -1.609019      4.634330      6.370848
  H      -3.632192      3.662998      8.462690
  H      -1.849312      3.556744      8.590563
  H      -5.607674      0.593685      8.083036
  H      -5.392248      2.345256      8.279566
  H      -3.300951      0.241748      7.515409
  H      -3.285906      1.236965      9.001108
  C      -2.259141      1.043437      3.202825
  C      -3.010835     -0.267766      2.882828
  C      -4.083111     -0.122591      1.826152
  N      -3.981023      0.889046      0.975107
  C      -4.941757      1.019758      0.026962
  N      -5.989539      0.241342     -0.162789
  C      -6.104348     -0.825544      0.681648
  C      -7.211219     -1.698760      0.542983
  C      -7.349383     -2.782883      1.383690
  C      -6.385419     -3.045864      2.383016
  C      -5.304181     -2.205417      2.548362
  C      -5.144587     -1.071614      1.713232
  C      -4.473088      5.629559      5.557408
  C      -3.877922      6.548053      4.444322
  C      -3.912304      5.884629      3.100845
  N      -5.071439      5.968973      2.434937
  C      -5.157640      5.307592      1.260859
  N      -4.225060      4.580384      0.665832
  C      -3.019065      4.508808      1.308313
  C      -1.966985      3.769744      0.721572
  C      -0.741348      3.672259      1.356761
  C      -0.525973      4.309393      2.595386
  C      -1.538031      5.043204      3.190928
  C      -2.803748      5.160534      2.566256
  C      -6.600729      1.270793      5.779009
  C      -6.529145      0.197612      4.666264
  C      -7.663367      0.285433      3.697389
  N      -7.620408      1.320533      2.844095
  C      -8.607145      1.416141      1.930185
  N      -9.627437      0.593873      1.749824
  C      -9.705057     -0.462623      2.616442
  C     -10.759099     -1.395120      2.472565
  C     -10.860354     -2.478211      3.328126
  C      -9.918567     -2.661063      4.362245
  C      -8.874390     -1.768177      4.522116
  C      -8.734650     -0.656577      3.652842
  H      -2.598879      1.812802      2.502310
  H      -1.178259      0.901916      3.032799
  H      -3.452368     -0.670307      3.805512
  H      -2.306017     -1.035513      2.522041
  H      -4.833081      1.881145     -0.637970
  H      -7.947220     -1.474001     -0.228846
  H      -8.216614     -3.437049      1.289368
  H      -6.508227     -3.911011      3.035374
  H      -4.570571     -2.411851      3.327541
  H      -5.471309      5.318646      5.223299
  H      -4.594545      6.239885      6.469430
  H      -4.503713      7.450099      4.384492
  H      -2.863843      6.851040      4.736166
  H      -6.124152      5.375171      0.749493
  H      -2.158637      3.271517     -0.228284
  H       0.061765      3.091980      0.900151
  H       0.445538      4.227212      3.085093
  H      -1.355696      5.536905      4.144209
  H      -7.214213      0.897689      6.616425
  H      -7.103174      2.158863      5.365587
  H      -5.615982      0.414763      4.094218
  H      -6.431334     -0.803926      5.102348
  H      -8.530327      2.267527      1.245453
  H     -11.477944     -1.231147      1.669015
  H     -11.672610     -3.196357      3.204824
  H     -10.011104     -3.516697      5.032495
  H      -8.148890     -1.924545      5.320570
  N      -4.979569      2.920358      3.781404
  H      -5.755900      3.071749      3.129802
88
Coordinates from ORCA-job orca E -6085.856031292693
  N      -2.470535      1.562802      4.567954
  Mo     -3.992021      2.634086      5.188911
  N      -5.294287      1.635210      6.294562
  C      -5.050900      1.446790      7.713215
  C      -3.556353      1.216480      7.926860
  N      -2.792019      2.244328      7.185963
  C      -1.452463      1.770984      6.773304
  C      -1.567751      0.917030      5.521682
  C      -2.728288      3.536618      7.907542
  C      -2.644845      4.664988      6.882079
  N      -3.695473      4.478693      5.891370
  H      -0.563333      0.802346      5.076025
  H      -1.919196     -0.104837      5.767616
  H      -0.848888      2.658325      6.537081
  H      -0.950681      1.224343      7.592033
  H      -2.754233      5.634352      7.396284
  H      -1.639442      4.673374      6.416171
  H      -3.658163      3.643083      8.482149
  H      -1.874301      3.550854      8.608441
  H      -5.602903      0.569005      8.091750
  H      -5.395813      2.319943      8.305126
  H      -3.298836      0.238162      7.497140
  H      -3.277439      1.215793      8.995020
  C      -2.301070      1.090496      3.192857
  C      -3.032620     -0.233381      2.875496
  C      -4.106679     -0.104715      1.817549
  N      -4.018402      0.908865      0.966606
  C      -4.981783      1.028057      0.020027
  N      -6.019991      0.236194     -0.169042
  C      -6.119571     -0.833397      0.674055
  C      -7.214601     -1.721277      0.535127
  C      -7.337110     -2.809024      1.373923
  C      -6.368849     -3.060712      2.371798
  C      -5.298667     -2.205622      2.537574
  C      -5.155327     -1.068107      1.704334
  C      -4.455893      5.661976      5.545390
  C      -3.813285      6.550826      4.434791
  C      -3.854917      5.885309      3.093269
  N      -5.010945      5.989314      2.424599
  C      -5.103440      5.335361      1.247190
  N      -4.177974      4.603705      0.646510
  C      -2.975277      4.511613      1.291562
  C      -1.926446      3.774529      0.695906
  C      -0.702319      3.660417      1.331091
  C      -0.486601      4.273569      2.581715
  C      -1.495275      5.003805      3.186923
  C      -2.757536      5.144287      2.559438
  C      -6.616850      1.255227      5.801481
  C      -6.540759      0.181206      4.688747
  C      -7.669234      0.267564      3.713321
  N      -7.625448      1.304953      2.862024
  C      -8.608113      1.397235      1.942731
  N      -9.626737      0.573824      1.758699
  C      -9.706227     -0.483086      2.624936
  C     -10.759578     -1.415647      2.478397
  C     -10.861901     -2.500135      3.332530
  C      -9.920914     -2.684137      4.366887
  C      -8.877194     -1.790957      4.529283
  C      -8.737554     -0.677018      3.662951
  H      -2.664007      1.857596      2.501789
  H      -1.220415      0.971817      3.007147
  H      -3.469493     -0.639701      3.798761
  H      -2.315996     -0.991959      2.518067
  H      -4.885094      1.891905     -0.643470
  H      -7.954862     -1.504849     -0.234993
  H      -8.195715     -3.474647      1.279209
  H      -6.479604     -3.928546      3.022810
  H      -4.562165     -2.403050      3.316375
  H      -5.454390      5.373211      5.193102
  H      -4.580550      6.288743      6.445923
  H      -4.408980      7.472206      4.364294
  H      -2.793657      6.823247      4.737430
  H      -6.066611      5.421572      0.732893
  H      -2.119409      3.291555     -0.261572
  H       0.098185      3.083096      0.866188
  H       0.482655      4.176159      3.073150
  H      -1.311537      5.480557      4.148714
  H      -7.224029      0.876359      6.640916
  H      -7.128302      2.139434      5.390129
  H      -5.623617      0.395268      4.122336
  H      -6.447556     -0.820072      5.125918
  H      -8.529934      2.247192      1.256731
  H     -11.477068     -1.250813      1.673773
  H     -11.674024     -3.218040      3.207593
  H     -10.013205     -3.541025      5.035610
  H      -8.152356     -1.949087      5.328084
  N      -5.038252      2.931933      3.818916
  H      -5.830215      3.074787      3.183501
88
Coordinates from ORCA-job orca E -6085.856726577039
  N      -2.505276      1.602656      4.554622
  Mo     -4.026937      2.654186      5.197868
  N      -5.311040      1.630402      6.307094
  C      -5.049120      1.428039      7.719825
  C      -3.550819      1.207990      7.913358
  N      -2.805133      2.253604      7.178263
  C      -1.463435      1.801431      6.749155
  C      -1.581006      0.959421      5.489829
  C      -2.753258      3.536583      7.916278
  C      -2.685280      4.681962      6.910664
  N      -3.730092      4.495231      5.913080
  H      -0.581348      0.865743      5.029330
  H      -1.913986     -0.070317      5.728069
  H      -0.872109      2.698446      6.518361
  H      -0.948757      1.251612      7.557655
  H      -2.817108      5.638726      7.443608
  H      -1.677168      4.719930      6.451184
  H      -3.682849      3.624523      8.494187
  H      -1.897926      3.550869      8.615276
  H      -5.589443      0.541516      8.094592
  H      -5.393516      2.291611      8.326118
  H      -3.288547      0.238016      7.468021
  H      -3.260099      1.196852      8.978356
  C      -2.346746      1.143421      3.173187
  C      -3.056802     -0.193702      2.859796
  C      -4.136463     -0.082586      1.804711
  N      -4.066124      0.932780      0.953627
  C      -5.034301      1.038349      0.010684
  N      -6.061176      0.230790     -0.175952
  C      -6.141598     -0.841242      0.666298
  C      -7.222821     -1.745992      0.529068
  C      -7.326339     -2.836677      1.366950
  C      -6.352318     -3.073944      2.362590
  C      -5.294670     -2.202291      2.526509
  C      -5.170812     -1.061936      1.693866
  C      -4.446561      5.692724      5.526755
  C      -3.755236      6.551266      4.422862
  C      -3.793056      5.877674      3.086036
  N      -4.942036      5.991862      2.407084
  C      -5.029387      5.340555      1.227921
  N      -4.102923      4.607239      0.630739
  C      -2.908479      4.501572      1.288029
  C      -1.856370      3.765395      0.696195
  C      -0.639521      3.639639      1.342672
  C      -0.435770      4.235039      2.604057
  C      -1.447499      4.962922      3.206286
  C      -2.700585      5.121625      2.564286
  C      -6.632489      1.240282      5.822569
  C      -6.555429      0.173159      4.702281
  C      -7.687061      0.258736      3.730746
  N      -7.657556      1.307347      2.892017
  C      -8.644471      1.398688      1.976542
  N      -9.656885      0.568426      1.788906
  C      -9.723249     -0.498108      2.644864
  C     -10.770742     -1.436567      2.495809
  C     -10.859244     -2.531132      3.339078
  C      -9.908803     -2.719617      4.363718
  C      -8.870271     -1.820632      4.528141
  C      -8.745947     -0.695369      3.674215
  H      -2.736305      1.907376      2.493286
  H      -1.267372      1.049836      2.968698
  H      -3.485265     -0.604849      3.784925
  H      -2.328638     -0.941764      2.503047
  H      -4.952206      1.904065     -0.652283
  H      -7.968576     -1.540045     -0.238593
  H      -8.174631     -3.515713      1.273010
  H      -6.448483     -3.943794      3.013306
  H      -4.554057     -2.388500      3.304217
  H      -5.442303      5.423024      5.152355
  H      -4.578100      6.335312      6.415312
  H      -4.323491      7.488434      4.336246
  H      -2.733935      6.797518      4.741786
  H      -5.986779      5.436380      0.704920
  H      -2.041277      3.293044     -0.268210
  H       0.163595      3.064638      0.879381
  H       0.526642      4.125625      3.106333
  H      -1.272935      5.425566      4.176907
  H      -7.229009      0.849560      6.664239
  H      -7.156447      2.121997      5.421104
  H      -5.640511      0.393613      4.135205
  H      -6.457406     -0.830279      5.133095
  H      -8.576938      2.255111      1.297621
  H     -11.495090     -1.268068      1.698090
  H     -11.667582     -3.252990      3.212987
  H      -9.989349     -3.584503      5.023628
  H      -8.138127     -1.983010      5.319468
  N      -5.103485      2.937535      3.849751
  H      -5.911404      3.064871      3.230500
88
Coordinates from ORCA-job orca E -6085.857407147317
  N      -2.538378      1.640769      4.543504
  Mo     -4.062390      2.671275      5.207346
  N      -5.329355      1.624494      6.321172
  C      -5.049566      1.409734      7.728038
  C      -3.548184      1.200326      7.902475
  N      -2.821052      2.262573      7.172674
  C      -1.477226      1.831408      6.728743
  C      -1.596148      0.999747      5.462512
  C      -2.781588      3.537202      7.925229
  C      -2.727070      4.697353      6.937690
  N      -3.764313      4.510447      5.931285
  H      -0.600821      0.925359      4.989623
  H      -1.912258     -0.036951      5.693249
  H      -0.898469      2.737789      6.502462
  H      -0.950155      1.280242      7.528262
  H      -2.880760      5.642115      7.486833
  H      -1.716299      4.762827      6.486646
  H      -3.711488      3.607869      8.504814
  H      -1.926165      3.552085      8.623918
  H      -5.578527      0.514955      8.099267
  H      -5.393652      2.263838      8.347949
  H      -3.280596      0.238412      7.443179
  H      -3.246379      1.180286      8.964367
  C      -2.388873      1.194779      3.156275
  C      -3.078343     -0.153905      2.843847
  C      -4.163863     -0.056935      1.792535
  N      -4.111742      0.962530      0.944408
  C      -5.086697      1.059212      0.007860
  N      -6.104794      0.239481     -0.175776
  C      -6.166097     -0.837158      0.662499
  C      -7.235963     -1.755472      0.527239
  C      -7.320209     -2.851721      1.360389
  C      -6.337797     -3.080333      2.349580
  C      -5.290353     -2.195313      2.511480
  C      -5.186040     -1.049605      1.683370
  C      -4.434401      5.720514      5.504073
  C      -3.692546      6.547648      4.410696
  C      -3.727558      5.868311      3.077515
  N      -4.871149      5.990522      2.391475
  C      -4.954793      5.342812      1.210027
  N      -4.026759      4.611359      0.613109
  C      -2.839288      4.493495      1.280012
  C      -1.783738      3.760717      0.689139
  C      -0.573399      3.623738      1.344863
  C      -0.380394      4.200418      2.616959
  C      -1.394854      4.924454      3.218296
  C      -2.639921      5.100006      2.564543
  C      -6.650576      1.226589      5.845717
  C      -6.573949      0.164060      4.720113
  C      -7.708325      0.246564      3.751629
  N      -7.691351      1.303625      2.922572
  C      -8.679640      1.390543      2.007441
  N      -9.684316      0.551987      1.815171
  C      -9.739403     -0.521436      2.663766
  C     -10.778886     -1.467776      2.510597
  C     -10.854724     -2.570224      3.345269
  C      -9.898666     -2.758651      4.364463
  C      -8.867519     -1.851732      4.532719
  C      -8.757045     -0.717616      3.688637
  H      -2.802871      1.955604      2.487578
  H      -1.311375      1.125576      2.934793
  H      -3.498357     -0.571545      3.770052
  H      -2.339688     -0.891352      2.486044
  H      -5.018687      1.928204     -0.652484
  H      -7.989110     -1.555484     -0.234792
  H      -8.160269     -3.541382      1.268065
  H      -6.419308     -3.954053      2.997186
  H      -4.543576     -2.374909      3.284908
  H      -5.425690      5.469832      5.105419
  H      -4.574438      6.378792      6.380121
  H      -4.230708      7.500995      4.309632
  H      -2.670360      6.765378      4.747063
  H      -5.908444      5.445235      0.681741
  H      -1.961362      3.300350     -0.282501
  H       0.232532      3.052859      0.881285
  H       0.575966      4.079366      3.128118
  H      -1.228862      5.372091      4.197629
  H      -7.237647      0.826971      6.689885
  H      -7.185066      2.105841      5.452280
  H      -5.661252      0.389188      4.151636
  H      -6.470807     -0.840500      5.146794
  H      -8.621493      2.251600      1.333607
  H     -11.507222     -1.299250      1.716469
  H     -11.657106     -3.298079      3.216231
  H      -9.968581     -3.629816      5.017368
  H      -8.130696     -2.014936      5.319582
  N      -5.166169      2.933407      3.878346
  H      -5.988003      3.039090      3.272476
88
Coordinates from ORCA-job orca E -6085.858167830294
  N      -2.566698      1.673480      4.533816
  Mo     -4.095612      2.683389      5.214920
  N      -5.344515      1.613355      6.334667
  C      -5.046045      1.386883      7.735400
  C      -3.541707      1.192421      7.891162
  N      -2.835794      2.272183      7.165928
  C      -1.488895      1.864364      6.709082
  C      -1.607414      1.038683      5.438888
  C      -2.812096      3.539210      7.931684
  C      -2.774613      4.713560      6.962354
  N      -3.801681      4.522231      5.945668
  H      -0.616329      0.982927      4.954862
  H      -1.905741     -0.004217      5.665422
  H      -0.925032      2.780523      6.484492
  H      -0.948583      1.316017      7.501649
  H      -2.954687      5.645170      7.526839
  H      -1.761946      4.810873      6.521158
  H      -3.742409      3.590217      8.512533
  H      -1.957058      3.557447      8.630589
  H      -5.561603      0.482775      8.102916
  H      -5.391806      2.230301      8.369059
  H      -3.265797      0.238969      7.419508
  H      -3.229419      1.165771      8.950037
  C      -2.424268      1.238814      3.141825
  C      -3.094254     -0.120593      2.830248
  C      -4.185128     -0.036665      1.782301
  N      -4.149203      0.986185      0.936764
  C      -5.129966      1.075182      0.005863
  N      -6.141032      0.245691     -0.174828
  C      -6.185621     -0.834868      0.659933
  C      -7.245823     -1.764365      0.526338
  C      -7.313358     -2.865670      1.354799
  C      -6.323590     -3.087137      2.338053
  C      -5.284437     -2.191134      2.498051
  C      -5.196907     -1.040674      1.674386
  C      -4.427710      5.740514      5.476586
  C      -3.636971      6.538800      4.398459
  C      -3.665967      5.854707      3.068272
  N      -4.805014      5.979031      2.376154
  C      -4.881541      5.336868      1.190871
  N      -3.947242      4.615182      0.592082
  C      -2.766313      4.490128      1.268413
  C      -1.703728      3.766076      0.678181
  C      -0.500338      3.621290      1.344090
  C      -0.321428      4.178437      2.627500
  C      -1.341796      4.893858      3.227902
  C      -2.579139      5.081413      2.562288
  C      -6.667026      1.210334      5.870388
  C      -6.594866      0.155500      4.736493
  C      -7.735188      0.238125      3.774840
  N      -7.733599      1.307469      2.960989
  C      -8.726208      1.394807      2.049695
  N      -9.723922      0.549216      1.851927
  C      -9.764992     -0.535049      2.687982
  C     -10.797720     -1.487663      2.530146
  C     -10.858358     -2.601527      3.351261
  C      -9.892636     -2.795439      4.360131
  C      -8.867671     -1.882191      4.532773
  C      -8.773903     -0.735410      3.703864
  H      -2.861251      1.995048      2.482768
  H      -1.349195      1.192983      2.904749
  H      -3.506794     -0.543607      3.757554
  H      -2.346051     -0.848679      2.472412
  H      -5.073432      1.946546     -0.652611
  H      -8.005392     -1.569057     -0.230578
  H      -8.146215     -3.564453      1.263555
  H      -6.392482     -3.964255      2.982654
  H      -4.532097     -2.365578      3.267371
  H      -5.410902      5.503719      5.050200
  H      -4.582259      6.413770      6.339226
  H      -4.147191      7.505962      4.284189
  H      -2.616083      6.731291      4.753718
  H      -5.832212      5.441428      0.657892
  H      -1.871252      3.318957     -0.301549
  H       0.311298      3.058658      0.880247
  H       0.628801      4.048438      3.147905
  H      -1.187580      5.325077      4.216711
  H      -7.243692      0.800689      6.716966
  H      -7.211846      2.088467      5.488218
  H      -5.686336      0.386964      4.164297
  H      -6.484915     -0.851334      5.155908
  H      -8.679528      2.263805      1.385253
  H     -11.533219     -1.314875      1.743497
  H     -11.656099     -3.333854      3.219235
  H      -9.950144     -3.675627      5.002162
  H      -8.123299     -2.050050      5.311593
  N      -5.224278      2.913829      3.901514
  H      -6.057472      2.988681      3.305559
88
Coordinates from ORCA-job orca E -6085.858953798194
  N      -2.591450      1.707195      4.525066
  Mo     -4.131536      2.686827      5.225006
  N      -5.357462      1.590076      6.353105
  C      -5.038006      1.353562      7.747244
  C      -3.530328      1.182686      7.883681
  N      -2.851922      2.282170      7.161204
  C      -1.500585      1.903500      6.691597
  C      -1.615080      1.081933      5.417788
  C      -2.849973      3.543142      7.937731
  C      -2.832790      4.729406      6.984077
  N      -3.846554      4.528757      5.954807
  H      -0.627754      1.047214      4.924244
  H      -1.892613      0.032391      5.640449
  H      -0.956118      2.831455      6.467464
  H      -0.944622      1.362089      7.478086
  H      -3.043868      5.647594      7.560970
  H      -1.818673      4.861704      6.555094
  H      -3.781487      3.571960      8.518129
  H      -1.996855      3.569176      8.638651
  H      -5.535118      0.437516      8.110882
  H      -5.389615      2.183760      8.395215
  H      -3.240832      0.238806      7.401281
  H      -3.207011      1.152926      8.939388
  C      -2.453829      1.286392      3.128207
  C      -3.102934     -0.082892      2.812807
  C      -4.200019     -0.008055      1.769733
  N      -4.179720      1.020471      0.929901
  C      -5.168262      1.107362      0.007443
  N      -6.175910      0.272402     -0.169500
  C      -6.204565     -0.814475      0.658427
  C      -7.258306     -1.751385      0.526576
  C      -7.309472     -2.860659      1.346085
  C      -6.309610     -3.081500      2.319001
  C      -5.275678     -2.178200      2.477117
  C      -5.204293     -1.020242      1.662211
  C      -4.429063      5.750080      5.438618
  C      -3.589914      6.518344      4.377889
  C      -3.606107      5.826558      3.051795
  N      -4.741348      5.941867      2.353293
  C      -4.804639      5.303858      1.164457
  N      -3.857402      4.600193      0.564925
  C      -2.682352      4.478524      1.251305
  C      -1.606938      3.770349      0.663668
  C      -0.409903      3.628113      1.340521
  C      -0.249694      4.170146      2.633617
  C      -1.281494      4.870431      3.230964
  C      -2.512741      5.058010      2.553392
  C      -6.683195      1.183580      5.903796
  C      -6.619526      0.137109      4.760812
  C      -7.765938      0.223702      3.806300
  N      -7.774775      1.304613      3.007221
  C      -8.770370      1.395881      2.098537
  N      -9.763746      0.546769      1.894075
  C      -9.795786     -0.547631      2.717875
  C     -10.824610     -1.503046      2.553939
  C     -10.874977     -2.627547      3.361649
  C      -9.902039     -2.829465      4.361896
  C      -8.880612     -1.913179      4.540547
  C      -8.798328     -0.754870      3.726485
  H      -2.913870      2.038185      2.479876
  H      -1.381559      1.266061      2.876731
  H      -3.506832     -0.515087      3.739902
  H      -2.345174     -0.799757      2.451629
  H      -5.121668      1.982507     -0.647051
  H      -8.026104     -1.555741     -0.222044
  H      -8.137473     -3.565723      1.256189
  H      -6.366149     -3.964240      2.957294
  H      -4.515485     -2.352772      3.238843
  H      -5.400462      5.521197      4.981704
  H      -4.604295      6.440745      6.284033
  H      -4.075307      7.496258      4.247146
  H      -2.573163      6.691908      4.754171
  H      -5.753644      5.400519      0.627187
  H      -1.760461      3.333802     -0.323296
  H       0.412045      3.079141      0.878237
  H       0.695380      4.039787      3.163404
  H      -1.142705      5.288873      4.227759
  H      -7.248055      0.764536      6.753786
  H      -7.238128      2.061161      5.534707
  H      -5.715087      0.373042      4.184226
  H      -6.504399     -0.872541      5.172002
  H      -8.731399      2.272507      1.443664
  H     -11.565444     -1.324149      1.773557
  H     -11.670187     -3.361804      3.225335
  H      -9.951315     -3.717958      4.993277
  H      -8.130626     -2.087304      5.312683
  N      -5.284838      2.873088      3.926527
  H      -6.128705      2.905020      3.340046
88
Coordinates from ORCA-job orca E -6085.859776817567
  N      -2.607739      1.729219      4.522067
  Mo     -4.161118      2.683661      5.233092
  N      -5.373576      1.568020      6.367653
  C      -5.039392      1.323571      7.756909
  C      -3.530304      1.171433      7.881066
  N      -2.871555      2.285402      7.161777
  C      -1.515865      1.929352      6.685884
  C      -1.624504      1.109397      5.409772
  C      -2.888833      3.541959      7.946013
  C      -2.885044      4.736806      7.004987
  N      -3.882231      4.529401      5.960369
  H      -0.638298      1.087336      4.913022
  H      -1.889530      0.055945      5.630186
  H      -0.986624      2.866175      6.461860
  H      -0.949812      1.395470      7.470379
  H      -3.125361      5.643268      7.590615
  H      -1.868904      4.899095      6.591170
  H      -3.822654      3.553503      8.523336
  H      -2.040094      3.573802      8.651994
  H      -5.522868      0.398259      8.116144
  H      -5.396820      2.142385      8.416365
  H      -3.227938      0.235048      7.392220
  H      -3.201301      1.140245      8.935312
  C      -2.469126      1.321109      3.121788
  C      -3.102607     -0.054934      2.800375
  C      -4.207195      0.013123      1.763973
  N      -4.204317      1.048117      0.931244
  C      -5.203320      1.134207      0.020239
  N      -6.208398      0.294667     -0.151583
  C      -6.218893     -0.799980      0.667443
  C      -7.265717     -1.744766      0.537429
  C      -7.297790     -2.863744      1.345291
  C      -6.286090     -3.084490      2.305709
  C      -5.257837     -2.173397      2.461804
  C      -5.204662     -1.006777      1.657633
  C      -4.424967      5.751852      5.403324
  C      -3.542079      6.495988      4.364119
  C      -3.547579      5.806329      3.036762
  N      -4.682479      5.912477      2.338557
  C      -4.735130      5.289827      1.140253
  N      -3.774883      4.614300      0.530113
  C      -2.602466      4.494293      1.220481
  C      -1.517334      3.804140      0.627778
  C      -0.324158      3.660891      1.309763
  C      -0.176218      4.183069      2.613573
  C      -1.216470      4.865121      3.215523
  C      -2.445325      5.054045      2.533115
  C      -6.703500      1.163421      5.930855
  C      -6.649833      0.122974      4.781032
  C      -7.803090      0.212154      3.834027
  N      -7.823032      1.303590      3.048858
  C      -8.822157      1.397733      2.142889
  N      -9.810432      0.544250      1.932224
  C      -9.832979     -0.559148      2.744917
  C     -10.857900     -1.517565      2.576430
  C     -10.898337     -2.650644      3.373137
  C      -9.918326     -2.858435      4.365291
  C      -8.900311     -1.938945      4.548316
  C      -8.829206     -0.771265      3.746638
  H      -2.944464      2.070336      2.481100
  H      -1.398767      1.319965      2.861959
  H      -3.498632     -0.495800      3.727104
  H      -2.337923     -0.763152      2.435544
  H      -5.167652      2.013788     -0.629478
  H      -8.043071     -1.548010     -0.201220
  H      -8.119881     -3.576207      1.256211
  H      -6.328313     -3.974026      2.935951
  H      -4.488075     -2.349022      3.213906
  H      -5.383492      5.528227      4.916839
  H      -4.622695      6.457189      6.232476
  H      -4.003395      7.484637      4.225211
  H      -2.529366      6.650006      4.759276
  H      -5.685521      5.378700      0.604302
  H      -1.661553      3.383099     -0.367588
  H       0.505984      3.127439      0.843598
  H       0.766263      4.049845      3.147489
  H      -1.089372      5.264767      4.221805
  H      -7.260596      0.738911      6.783387
  H      -7.264316      2.041649      5.572009
  H      -5.749388      0.361264      4.199368
  H      -6.529524     -0.888669      5.186081
  H      -8.792225      2.281697      1.497556
  H     -11.604150     -1.334022      1.802104
  H     -11.691508     -3.386680      3.234171
  H      -9.960040     -3.753496      4.988195
  H      -8.145027     -2.117245      5.314487
  N      -5.323741      2.824637      3.936835
  H      -6.168501      2.806547      3.348083
88
Coordinates from ORCA-job orca E -6085.860433299878
  N      -2.621432      1.763833      4.516016
  Mo     -4.195530      2.677688      5.243847
  N      -5.386869      1.535019      6.382818
  C      -5.035274      1.280776      7.766370
  C      -3.523960      1.158438      7.877806
  N      -2.892993      2.291322      7.162009
  C      -1.531499      1.966360      6.678394
  C      -1.630581      1.150263      5.398386
  C      -2.934858      3.542807      7.954213
  C      -2.945745      4.744345      7.023109
  N      -3.925651      4.527675      5.963107
  H      -0.644935      1.143858      4.899703
  H      -1.880731      0.092257      5.615171
  H      -1.023145      2.915138      6.455791
  H      -0.952329      1.442112      7.459839
  H      -3.215208      5.640106      7.613931
  H      -1.928766      4.935022      6.623564
  H      -3.871935      3.535042      8.526395
  H      -2.092195      3.583019      8.667203
  H      -5.497806      0.341606      8.118036
  H      -5.404788      2.082722      8.440027
  H      -3.202735      0.232445      7.381351
  H      -3.188111      1.126868      8.930196
  C      -2.481179      1.372605      3.111851
  C      -3.099830     -0.008437      2.781416
  C      -4.213266      0.055345      1.754638
  N      -4.224434      1.094065      0.926173
  C      -5.232759      1.178681      0.025514
  N      -6.237031      0.336299     -0.139232
  C      -6.232573     -0.763468      0.673992
  C      -7.273240     -1.715425      0.546511
  C      -7.288578     -2.841703      1.345283
  C      -6.267150     -3.060436      2.295698
  C      -5.244256     -2.142276      2.449189
  C      -5.206304     -0.969911      1.652362
  C      -4.430115      5.747429      5.363157
  C      -3.503971      6.461502      4.342881
  C      -3.492646      5.767422      3.016835
  N      -4.625560      5.857907      2.315135
  C      -4.663238      5.245522      1.110178
  N      -3.687929      4.595398      0.497272
  C      -2.519206      4.483966      1.194778
  C      -1.422369      3.810600      0.603026
  C      -0.232760      3.675316      1.291530
  C      -0.098327      4.189935      2.600833
  C      -1.148958      4.856020      3.201218
  C      -2.376629      5.035077      2.512970
  C      -6.719934      1.127296      5.959550
  C      -6.673532      0.095670      4.800503
  C      -7.834330      0.189803      3.862790
  N      -7.862924      1.292434      3.092768
  C      -8.867897      1.395508      2.193186
  N      -9.854499      0.541392      1.977044
  C      -9.869683     -0.572340      2.776560
  C     -10.895255     -1.529179      2.604924
  C     -10.929960     -2.670466      3.390676
  C      -9.942601     -2.888388      4.373492
  C      -8.923582     -1.970191      4.559549
  C      -8.858771     -0.794185      3.769439
  H      -2.970150      2.121050      2.480228
  H      -1.412285      1.389651      2.845493
  H      -3.485578     -0.461039      3.707130
  H      -2.329006     -0.706119      2.408349
  H      -5.205417      2.060423     -0.622373
  H      -8.058379     -1.519184     -0.184372
  H      -8.104584     -3.561446      1.256687
  H      -6.296631     -3.955099      2.919802
  H      -4.465847     -2.318053      3.192718
  H      -5.374918      5.526081      4.849080
  H      -4.649116      6.470552      6.172159
  H      -3.940575      7.459558      4.189036
  H      -2.497151      6.599060      4.758508
  H      -5.613917      5.321398      0.572429
  H      -1.556206      3.396676     -0.397019
  H       0.607048      3.155607      0.826639
  H       0.842651      4.062663      3.139199
  H      -1.033513      5.248057      4.212169
  H      -7.266568      0.694114      6.814597
  H      -7.290203      2.004286      5.613005
  H      -5.778213      0.341153      4.213460
  H      -6.545220     -0.918872      5.196351
  H      -8.846242      2.288921      1.560477
  H     -11.647701     -1.337340      1.838348
  H     -11.725158     -3.404439      3.250549
  H      -9.980688     -3.789296      4.988591
  H      -8.163714     -2.155021      5.319805
  N      -5.369477      2.767440      3.951946
  H      -6.214345      2.690428      3.364306
88
Coordinates from ORCA-job orca E -6085.860936578219
  N      -2.629371      1.774489      4.506050
  Mo     -4.215189      2.675160      5.239349
  N      -5.409877      1.527874      6.378498
  C      -5.053774      1.265318      7.760102
  C      -3.542973      1.147460      7.869229
  N      -2.914728      2.284783      7.157902
  C      -1.551340      1.966243      6.673649
  C      -1.647784      1.152845      5.391337
  C      -2.960904      3.534051      7.954134
  C      -2.966436      4.737710      7.027252
  N      -3.935850      4.525635      5.957298
  H      -0.659234      1.141948      4.897818
  H      -1.903659      0.095644      5.606431
  H      -1.047916      2.917981      6.452083
  H      -0.970771      1.444547      7.455826
  H      -3.243725      5.631568      7.618536
  H      -1.947016      4.932751      6.636156
  H      -3.900865      3.524261      8.521741
  H      -2.123397      3.570710      8.673633
  H      -5.512426      0.321467      8.105339
  H      -5.426833      2.058867      8.441765
  H      -3.216170      0.224958      7.369947
  H      -3.207486      1.112582      8.921969
  C      -2.486304      1.393199      3.100909
  C      -3.100752      0.011514      2.765183
  C      -4.226756      0.074720      1.753444
  N      -4.256896      1.119447      0.932841
  C      -5.280250      1.204486      0.049277
  N      -6.283531      0.359025     -0.105433
  C      -6.259263     -0.747823      0.698731
  C      -7.294901     -1.706219      0.578410
  C      -7.289197     -2.840687      1.366120
  C      -6.252129     -3.059573      2.299228
  C      -5.233952     -2.134864      2.445830
  C      -5.215990     -0.955485      1.658750
  C      -4.419031      5.748828      5.344426
  C      -3.464559      6.450009      4.343778
  C      -3.439255      5.769351      3.009861
  N      -4.568348      5.856879      2.304125
  C      -4.591052      5.270492      1.085003
  N      -3.602903      4.648537      0.464673
  C      -2.439247      4.533186      1.169739
  C      -1.334834      3.873405      0.575672
  C      -0.152785      3.727656      1.273580
  C      -0.031634      4.220422      2.593530
  C      -1.088739      4.873451      3.195460
  C      -2.311114      5.059859      2.499073
  C      -6.745026      1.121555      5.960540
  C      -6.700682      0.082679      4.806888
  C      -7.865681      0.166115      3.872843
  N      -7.900780      1.264752      3.097137
  C      -8.908880      1.359222      2.199020
  N      -9.890725      0.498719      1.988062
  C      -9.899101     -0.611430      2.792867
  C     -10.920016     -1.574043      2.627267
  C     -10.948752     -2.710571      3.420184
  C      -9.959752     -2.917797      4.403860
  C      -8.945002     -1.993495      4.584099
  C      -8.886061     -0.822594      3.785964
  H      -2.978979      2.143074      2.473443
  H      -1.417436      1.415618      2.833163
  H      -3.474573     -0.450152      3.691593
  H      -2.329799     -0.680327      2.381120
  H      -5.265594      2.089996     -0.594712
  H      -8.092196     -1.508843     -0.139203
  H      -8.100249     -3.566683      1.282477
  H      -6.265303     -3.960178      2.915590
  H      -4.442664     -2.312023      3.175594
  H      -5.357026      5.535193      4.814007
  H      -4.648859      6.476735      6.146759
  H      -3.880160      7.457593      4.190372
  H      -2.462035      6.568796      4.774896
  H      -5.540631      5.343256      0.544867
  H      -1.458789      3.478297     -0.433473
  H       0.693447      3.218526      0.808267
  H       0.904748      4.084842      3.138025
  H      -0.985845      5.244491      4.215958
  H      -7.291085      0.693248      6.818508
  H      -7.316532      1.996234      5.610698
  H      -5.807825      0.326773      4.214746
  H      -6.565457     -0.928773      5.208914
  H      -8.894985      2.250731      1.563670
  H     -11.674291     -1.390181      1.860335
  H     -11.740982     -3.448956      3.284912
  H      -9.994105     -3.814665      5.025384
  H      -8.184175     -2.169163      5.345655
  N      -5.374341      2.748664      3.931771
  H      -6.206134      2.634811      3.327950
88
Coordinates from ORCA-job orca E -6085.861423937109
  N      -2.639207      1.802640      4.484879
  Mo     -4.245099      2.668453      5.236022
  N      -5.418431      1.499512      6.379754
  C      -5.044006      1.225144      7.755533
  C      -3.531126      1.138314      7.852560
  N      -2.930993      2.291530      7.141701
  C      -1.563493      1.999879      6.648889
  C      -1.654728      1.185521      5.367402
  C      -2.994509      3.536931      7.943173
  C      -3.010168      4.742299      7.019329
  N      -3.970140      4.520177      5.942486
  H      -0.665911      1.178981      4.873661
  H      -1.904037      0.127329      5.586089
  H      -1.080808      2.961384      6.423219
  H      -0.969287      1.490164      7.428677
  H      -3.301372      5.632939      7.609139
  H      -1.992136      4.949769      6.630876
  H      -3.936689      3.514485      8.507110
  H      -2.161314      3.580053      8.667667
  H      -5.479456      0.266623      8.091163
  H      -5.430607      1.999077      8.452059
  H      -3.187464      0.225639      7.346602
  H      -3.187308      1.104227      8.902763
  C      -2.497821      1.432741      3.078213
  C      -3.106255      0.049871      2.737622
  C      -4.242690      0.114713      1.740160
  N      -4.277094      1.158102      0.917789
  C      -5.307138      1.243555      0.042306
  N      -6.314984      0.401438     -0.101853
  C      -6.286226     -0.704775      0.703933
  C      -7.323764     -1.662131      0.591923
  C      -7.312541     -2.797227      1.379116
  C      -6.269151     -3.015782      2.305186
  C      -5.249719     -2.091369      2.444464
  C      -5.235640     -0.913000      1.655968
  C      -4.440846      5.739211      5.306938
  C      -3.456371      6.423983      4.326577
  C      -3.397723      5.741874      2.992427
  N      -4.512767      5.816542      2.264924
  C      -4.500239      5.246826      1.036833
  N      -3.488124      4.650328      0.430878
  C      -2.339913      4.541097      1.161896
  C      -1.215966      3.896929      0.586677
  C      -0.050900      3.751586      1.311919
  C       0.034826      4.232232      2.639944
  C      -1.040740      4.871963      3.222526
  C      -2.247709      5.055199      2.498609
  C      -6.754354      1.082467      5.975215
  C      -6.710351      0.046366      4.817742
  C      -7.882698      0.127817      3.893403
  N      -7.924197      1.229945      3.123124
  C      -8.942670      1.332697      2.237604
  N      -9.927156      0.473860      2.031561
  C      -9.927798     -0.641828      2.829079
  C     -10.952524     -1.601522      2.669596
  C     -10.976702     -2.740277      3.459480
  C      -9.978978     -2.953355      4.433452
  C      -8.960468     -2.031813      4.607730
  C      -8.905716     -0.859132      3.811720
  H      -2.997779      2.182511      2.456639
  H      -1.429431      1.462426      2.806691
  H      -3.466017     -0.422547      3.664328
  H      -2.334630     -0.632888      2.338995
  H      -5.292976      2.125781     -0.606944
  H      -8.125366     -1.464576     -0.121170
  H      -8.122886     -3.524331      1.299329
  H      -6.277413     -3.916759      2.921399
  H      -4.452271     -2.269783      3.167526
  H      -5.366023      5.522050      4.755853
  H      -4.689571      6.474974      6.096328
  H      -3.853393      7.437206      4.157754
  H      -2.463582      6.533941      4.781583
  H      -5.439815      5.310865      0.477701
  H      -1.313193      3.513719     -0.430140
  H       0.810816      3.253483      0.862968
  H       0.959386      4.097486      3.204742
  H      -0.966521      5.231877      4.249760
  H      -7.290096      0.649411      6.837215
  H      -7.336692      1.951674      5.630810
  H      -5.824336      0.301726      4.219187
  H      -6.562454     -0.965270      5.215616
  H      -8.936780      2.230645      1.610836
  H     -11.714676     -1.412705      1.911492
  H     -11.773136     -3.475713      3.330114
  H     -10.011312     -3.851313      5.053814
  H      -8.194503     -2.209640      5.363664
  N      -5.411379      2.702101      3.929417
  H      -6.236033      2.532165      3.327330
88
Coordinates from ORCA-job orca E -6085.861819839555
  N      -2.637690      1.803000      4.459247
  Mo     -4.254526      2.661446      5.217925
  N      -5.421145      1.492432      6.368357
  C      -5.037443      1.208698      7.740952
  C      -3.523448      1.136815      7.832286
  N      -2.936188      2.294206      7.118033
  C      -1.567359      2.010528      6.621555
  C      -1.658463      1.188308      5.346139
  C      -3.002810      3.540519      7.917906
  C      -3.017227      4.741888      6.988541
  N      -3.975455      4.512526      5.912265
  H      -0.667326      1.171902      4.856534
  H      -1.912510      0.133110      5.574697
  H      -1.094862      2.974646      6.386319
  H      -0.965837      1.510839      7.402176
  H      -3.303503      5.638731      7.570462
  H      -1.999872      4.941525      6.594777
  H      -3.946447      3.517857      8.479955
  H      -2.171179      3.585943      8.644340
  H      -5.460273      0.241893      8.069350
  H      -5.431963      1.970392      8.446247
  H      -3.173590      0.227435      7.324744
  H      -3.174485      1.104900      8.880763
  C      -2.495632      1.434904      3.054336
  C      -3.111890      0.056689      2.709110
  C      -4.259339      0.133804      1.727508
  N      -4.292419      1.178775      0.906798
  C      -5.330194      1.274129      0.041747
  N      -6.347005      0.441437     -0.093273
  C      -6.319604     -0.666316      0.710680
  C      -7.366759     -1.614026      0.608219
  C      -7.357146     -2.750769      1.393164
  C      -6.305746     -2.980144      2.307411
  C      -5.278197     -2.064093      2.438708
  C      -5.262048     -0.884699      1.652265
  C      -4.467526      5.728218      5.281892
  C      -3.478465      6.422778      4.314590
  C      -3.383030      5.744359      2.978908
  N      -4.477875      5.811812      2.221627
  C      -4.423864      5.254708      0.988068
  N      -3.388873      4.671481      0.408676
  C      -2.261872      4.565668      1.173117
  C      -1.119612      3.926519      0.629166
  C       0.021647      3.777226      1.390517
  C       0.065163      4.251834      2.723006
  C      -1.028301      4.889288      3.274074
  C      -2.211699      5.073803      2.513301
  C      -6.756829      1.066477      5.971652
  C      -6.711664      0.020211      4.821684
  C      -7.888712      0.092779      3.903373
  N      -7.932152      1.187147      3.123187
  C      -8.959748      1.290328      2.249066
  N      -9.948476      0.433078      2.057434
  C      -9.943203     -0.679250      2.859098
  C     -10.969016     -1.639994      2.710490
  C     -10.988063     -2.774421      3.506024
  C      -9.984987     -2.982767      4.475886
  C      -8.965705     -2.060352      4.639606
  C      -8.915236     -0.892625      3.836090
  H      -2.988944      2.187982      2.431891
  H      -1.425458      1.455415      2.787056
  H      -3.457743     -0.425755      3.635814
  H      -2.346643     -0.620883      2.290710
  H      -5.314730      2.155915     -0.608371
  H      -8.173330     -1.408496     -0.097008
  H      -8.173892     -3.471127      1.319863
  H      -6.314242     -3.882477      2.921576
  H      -4.474267     -2.251055      3.152369
  H      -5.385477      5.500752      4.723321
  H      -4.731158      6.456665      6.072551
  H      -3.874121      7.435147      4.135598
  H      -2.494503      6.537945      4.787078
  H      -5.347872      5.313596      0.402827
  H      -1.184963      3.550594     -0.392901
  H       0.897504      3.280743      0.967973
  H       0.971761      4.113813      3.315417
  H      -0.987974      5.243772      4.304850
  H      -7.289407      0.640647      6.838970
  H      -7.342559      1.929936      5.619897
  H      -5.830786      0.278507      4.216235
  H      -6.555534     -0.987508      5.226759
  H      -8.957661      2.186629      1.619817
  H     -11.736199     -1.455262      1.956522
  H     -11.784792     -3.511023      3.384607
  H     -10.014375     -3.877530      5.100915
  H      -8.195398     -2.232942      5.392243
  N      -5.414472      2.684432      3.903916
  H      -6.228538      2.482751      3.297001
88
Coordinates from ORCA-job orca E -6085.862035939769
  N      -2.631900      1.793639      4.452862
  Mo     -4.250590      2.655409      5.212061
  N      -5.413309      1.495742      6.372522
  C      -5.026415      1.207552      7.743162
  C      -3.511311      1.143699      7.831970
  N      -2.931899      2.300434      7.111287
  C      -1.562625      2.019019      6.613889
  C      -1.652457      1.187725      5.344414
  C      -3.001051      3.549833      7.905579
  C      -3.016698      4.746605      6.968597
  N      -3.972499      4.507036      5.892251
  H      -0.659973      1.167060      4.857580
  H      -1.905699      0.134090      5.581716
  H      -1.095403      2.983249      6.369699
  H      -0.956528      1.527035      7.395844
  H      -3.300172      5.648444      7.542935
  H      -1.999352      4.940908      6.572953
  H      -3.945176      3.527465      8.467067
  H      -2.169012      3.601231      8.631128
  H      -5.443010      0.237284      8.068898
  H      -5.424729      1.964958      8.450933
  H      -3.160549      0.233889      7.326061
  H      -3.158494      1.116625      8.879008
  C      -2.486040      1.423305      3.050081
  C      -3.114574      0.051809      2.697809
  C      -4.266888      0.142989      1.723521
  N      -4.294009      1.191492      0.906700
  C      -5.332272      1.296892      0.043724
  N      -6.352768      0.469162     -0.094933
  C      -6.330348     -0.642390      0.703487
  C      -7.381442     -1.585043      0.596483
  C      -7.377167     -2.725078      1.376548
  C      -6.326487     -2.963891      2.289209
  C      -5.296009     -2.052315      2.425714
  C      -5.274938     -0.869343      1.645070
  C      -4.489134      5.716620      5.267292
  C      -3.509328      6.424560      4.299777
  C      -3.396950      5.741552      2.966862
  N      -4.481710      5.804382      2.194574
  C      -4.410356      5.240326      0.965111
  N      -3.368173      4.651201      0.404820
  C      -2.251464      4.549940      1.185265
  C      -1.104393      3.902512      0.662382
  C       0.026409      3.756438      1.440245
  C       0.054716      4.246175      2.767138
  C      -1.043646      4.893778      3.296987
  C      -2.217791      5.070412      2.520824
  C      -6.748769      1.066795      5.978719
  C      -6.704675      0.016095      4.831921
  C      -7.882981      0.090078      3.915848
  N      -7.929951      1.186181      3.138876
  C      -8.962170      1.295262      2.272242
  N      -9.952261      0.439261      2.082160
  C      -9.940690     -0.678209      2.875802
  C     -10.964778     -1.640913      2.724441
  C     -10.977149     -2.781071      3.511166
  C      -9.970158     -2.993968      4.476062
  C      -8.952916     -2.070229      4.642386
  C      -8.908666     -0.896704      3.847085
  H      -2.965683      2.181842      2.423441
  H      -1.413502      1.429045      2.792173
  H      -3.453590     -0.438327      3.622748
  H      -2.355666     -0.622787      2.264170
  H      -5.314563      2.181366     -0.602221
  H      -8.186741     -1.373331     -0.108110
  H      -8.196935     -3.441514      1.299597
  H      -6.338327     -3.869080      2.898853
  H      -4.492689     -2.246103      3.138026
  H      -5.403148      5.475003      4.708911
  H      -4.761585      6.438452      6.060247
  H      -3.913711      7.431674      4.111772
  H      -2.529355      6.552617      4.777207
  H      -5.325224      5.297404      0.365726
  H      -1.157736      3.517380     -0.356796
  H       0.905580      3.251752      1.035027
  H       0.953573      4.112292      3.371985
  H      -1.013547      5.262863      4.322368
  H      -7.280995      0.645813      6.848429
  H      -7.333478      1.928702      5.622112
  H      -5.825450      0.275706      4.224659
  H      -6.548540     -0.990728      5.238994
  H      -8.961662      2.194907      1.647837
  H     -11.735366     -1.453341      1.974881
  H     -11.771482     -3.519537      3.386941
  H      -9.994384     -3.893937      5.093472
  H      -8.178594     -2.245997      5.389997
  N      -5.410758      2.669722      3.898682
  H      -6.221121      2.449868      3.293327
88
Coordinates from ORCA-job orca E -6085.862235733248
  N      -2.620373      1.779478      4.445220
  Mo     -4.240407      2.644535      5.200649
  N      -5.402563      1.498646      6.371789
  C      -5.016519      1.203927      7.740467
  C      -3.500323      1.146075      7.830203
  N      -2.926648      2.301370      7.104600
  C      -1.556359      2.023192      6.608889
  C      -1.641110      1.184324      5.343793
  C      -3.001800      3.553533      7.893007
  C      -3.018790      4.746566      6.949460
  N      -3.965760      4.495831      5.867526
  H      -0.646143      1.162984      4.862267
  H      -1.890938      0.131058      5.587176
  H      -1.094030      2.987899      6.357950
  H      -0.946891      1.538147      7.392453
  H      -3.305980      5.650854      7.516795
  H      -1.999369      4.940442      6.559471
  H      -3.947321      3.529439      8.452040
  H      -2.170489      3.612795      8.618645
  H      -5.428983      0.230505      8.061272
  H      -5.418967      1.957437      8.450103
  H      -3.149742      0.235178      7.326287
  H      -3.145178      1.123841      8.876228
  C      -2.464745      1.408492      3.045144
  C      -3.109159      0.046812      2.682417
  C      -4.270905      0.154207      1.721422
  N      -4.297730      1.207609      0.910075
  C      -5.340295      1.321137      0.054061
  N      -6.362377      0.495121     -0.085676
  C      -6.338839     -0.621311      0.705114
  C      -7.389445     -1.564036      0.594449
  C      -7.382704     -2.708996      1.367245
  C      -6.330055     -2.953609      2.275845
  C      -5.300437     -2.042040      2.416157
  C      -5.281636     -0.854474      1.642622
  C      -4.508999      5.700768      5.254087
  C      -3.540402      6.433119      4.292941
  C      -3.413099      5.758665      2.956874
  N      -4.486782      5.830951      2.169969
  C      -4.401748      5.268005      0.941370
  N      -3.357701      4.668318      0.396227
  C      -2.253052      4.555865      1.192367
  C      -1.107125      3.893874      0.686801
  C       0.011788      3.736803      1.480052
  C       0.029429      4.233744      2.803590
  C      -1.068252      4.896613      3.316473
  C      -2.232063      5.079282      2.526938
  C      -6.737467      1.067863      5.977567
  C      -6.696554     -0.005459      4.850070
  C      -7.866547      0.071584      3.923905
  N      -7.896479      1.158768      3.133703
  C      -8.922803      1.272844      2.262241
  N      -9.924849      0.429695      2.079348
  C      -9.928991     -0.680632      2.881944
  C     -10.964814     -1.631819      2.734901
  C     -10.993365     -2.766028      3.528963
  C      -9.991605     -2.985165      4.497824
  C      -8.963663     -2.072981      4.660368
  C      -8.902903     -0.905140      3.857894
  H      -2.923183      2.175219      2.411987
  H      -1.389095      1.393643      2.802703
  H      -3.436726     -0.454938      3.604886
  H      -2.358344     -0.621968      2.226626
  H      -5.326556      2.209694     -0.585956
  H      -8.196753     -1.348945     -0.106545
  H      -8.202039     -3.425405      1.287486
  H      -6.339738     -3.862537      2.879601
  H      -4.495088     -2.240016      3.124728
  H      -5.417145      5.444734      4.693311
  H      -4.793082      6.409542      6.053928
  H      -3.956440      7.435143      4.105232
  H      -2.564824      6.571152      4.776696
  H      -5.306112      5.335382      0.327797
  H      -1.151473      3.506158     -0.331689
  H       0.889573      3.219255      1.088745
  H       0.919466      4.093836      3.419777
  H      -1.043641      5.275177      4.338170
  H      -7.276209      0.666635      6.852458
  H      -7.314225      1.926137      5.600795
  H      -5.809128      0.233693      4.246106
  H      -6.558888     -1.006902      5.275705
  H      -8.905722      2.164903      1.627773
  H     -11.730857     -1.440416      1.981895
  H     -11.796155     -3.495570      3.407685
  H     -10.028126     -3.881161      5.120050
  H      -8.193129     -2.253174      5.410632
  N      -5.401121      2.648584      3.889223
  H      -6.207648      2.404356      3.286880
88
Coordinates from ORCA-job orca E -6085.862357634290
  N      -2.619070      1.761560      4.442983
  Mo     -4.233458      2.638747      5.194473
  N      -5.396778      1.511369      6.382673
  C      -5.007104      1.210932      7.748292
  C      -3.489975      1.155510      7.833408
  N      -2.920103      2.307966      7.101276
  C      -1.551072      2.029905      6.604065
  C      -1.635221      1.180596      5.345648
  C      -2.998412      3.564199      7.882577
  C      -3.020852      4.753930      6.934384
  N      -3.960557      4.492379      5.849235
  H      -0.640290      1.161205      4.864161
  H      -1.878020      0.127455      5.596901
  H      -1.091846      2.993659      6.343824
  H      -0.937320      1.552311      7.388830
  H      -3.316626      5.657483      7.498260
  H      -2.000766      4.954494      6.549474
  H      -3.942873      3.538305      8.443022
  H      -2.165408      3.631344      8.605422
  H      -5.416799      0.235644      8.066574
  H      -5.409028      1.961560      8.461344
  H      -3.141002      0.242879      7.331536
  H      -3.130979      1.138051      8.878103
  C      -2.456453      1.386161      3.044915
  C      -3.112025      0.031853      2.674167
  C      -4.280568      0.154945      1.722798
  N      -4.305576      1.216373      0.921355
  C      -5.347747      1.339972      0.066997
  N      -6.369216      0.514762     -0.083515
  C      -6.347674     -0.609226      0.696198
  C      -7.398476     -1.550139      0.574673
  C      -7.396815     -2.699826      1.340509
  C      -6.347721     -2.952824      2.250687
  C      -5.316077     -2.044574      2.399482
  C      -5.293421     -0.850946      1.635117
  C      -4.519944      5.691086      5.239053
  C      -3.559918      6.441024      4.283081
  C      -3.422254      5.765057      2.948985
  N      -4.488613      5.840784      2.152610
  C      -4.395857      5.273027      0.926942
  N      -3.351695      4.663297      0.393627
  C      -2.254818      4.546560      1.199863
  C      -1.109578      3.873882      0.707556
  C       0.002511      3.715213      1.510172
  C       0.013780      4.222058      2.829630
  C      -1.083853      4.894393      3.330175
  C      -2.241414      5.077380      2.531958
  C      -6.733467      1.082892      5.993150
  C      -6.696846     -0.002912      4.877086
  C      -7.861243      0.075478      3.944150
  N      -7.891126      1.165914      3.158465
  C      -8.913965      1.282177      2.283559
  N      -9.915232      0.439425      2.095798
  C      -9.918635     -0.675378      2.892048
  C     -10.951054     -1.628884      2.735961
  C     -10.975977     -2.770549      3.519304
  C      -9.974444     -2.994781      4.486978
  C      -8.950651     -2.080038      4.659221
  C      -8.893642     -0.904332      3.868038
  H      -2.898624      2.157348      2.404910
  H      -1.378984      1.356493      2.813848
  H      -3.431279     -0.479119      3.594285
  H      -2.367970     -0.633255      2.201991
  H      -5.334154      2.235168     -0.563320
  H      -8.203903     -1.328946     -0.126329
  H      -8.218316     -3.413018      1.254780
  H      -6.361477     -3.865351      2.848700
  H      -4.513326     -2.248967      3.108914
  H      -5.421502      5.421519      4.674209
  H      -4.817767      6.392077      6.040764
  H      -3.990696      7.436111      4.093607
  H      -2.588074      6.593497      4.770137
  H      -5.293596      5.345637      0.304433
  H      -1.148461      3.479537     -0.308521
  H       0.879484      3.189040      1.128989
  H       0.898652      4.082269      3.453042
  H      -1.062629      5.281721      4.348755
  H      -7.274251      0.693089      6.871963
  H      -7.305564      1.939663      5.606713
  H      -5.803194      0.222511      4.277045
  H      -6.571507     -1.001511      5.312268
  H      -8.893307      2.174867      1.650376
  H     -11.716203     -1.434343      1.983009
  H     -11.774938     -3.502715      3.389916
  H     -10.007350     -3.897251      5.099746
  H      -8.179467     -2.264935      5.407548
  N      -5.393740      2.631953      3.884050
  H      -6.198052      2.364845      3.285181
88
Coordinates from ORCA-job orca E -6085.862456784560
  N      -2.615412      1.758287      4.435698
  Mo     -4.229981      2.632066      5.185728
  N      -5.394128      1.508914      6.377927
  C      -5.001835      1.199144      7.740538
  C      -3.484260      1.148988      7.824831
  N      -2.917890      2.304796      7.095270
  C      -1.548078      2.034171      6.597827
  C      -1.627383      1.184480      5.339144
  C      -3.003947      3.560239      7.877048
  C      -3.029197      4.751201      6.930288
  N      -3.960350      4.485717      5.838780
  H      -0.632587      1.173094      4.857257
  H      -1.862040      0.129380      5.589771
  H      -1.093438      3.000386      6.338185
  H      -0.931788      1.559459      7.382412
  H      -3.337655      5.650287      7.494901
  H      -2.008200      4.962225      6.553436
  H      -3.949687      3.529423      8.434892
  H      -2.173297      3.631166      8.602281
  H      -5.407559      0.219770      8.051442
  H      -5.406412      1.942671      8.459572
  H      -3.131911      0.238681      7.321023
  H      -3.125100      1.130638      8.869483
  C      -2.446694      1.384141      3.037671
  C      -3.105280      0.033312      2.661782
  C      -4.280680      0.161037      1.719697
  N      -4.309343      1.223506      0.919324
  C      -5.353419      1.345495      0.067495
  N      -6.372997      0.517709     -0.082841
  C      -6.348763     -0.606265      0.696786
  C      -7.397134     -1.549952      0.575717
  C      -7.393322     -2.698817      1.343037
  C      -6.344671     -2.948121      2.254465
  C      -5.313964     -2.038248      2.401275
  C      -5.293085     -0.845703      1.634900
  C      -4.524673      5.683006      5.230481
  C      -3.567879      6.445973      4.281710
  C      -3.420723      5.772790      2.947579
  N      -4.482477      5.849369      2.145254
  C      -4.383668      5.281070      0.920420
  N      -3.337318      4.670570      0.392572
  C      -2.244980      4.553241      1.204596
  C      -1.096526      3.881564      0.718329
  C       0.011626      3.724514      1.526487
  C       0.015408      4.230577      2.846368
  C      -1.085752      4.900580      3.341778
  C      -2.238919      5.083535      2.537288
  C      -6.731988      1.082830      5.989331
  C      -6.699796     -0.013860      4.882755
  C      -7.861103      0.064915      3.945611
  N      -7.882623      1.150641      3.152540
  C      -8.902278      1.267214      2.273783
  N      -9.910210      0.431404      2.091972
  C      -9.923451     -0.677311      2.896989
  C     -10.964670     -1.622014      2.748514
  C     -10.999560     -2.758449      3.539434
  C      -9.998300     -2.985790      4.506473
  C      -8.966131     -2.078973      4.671877
  C      -8.899777     -0.908217      3.874132
  H      -2.880272      2.158258      2.394810
  H      -1.368122      1.349278      2.813121
  H      -3.416036     -0.484966      3.580606
  H      -2.364064     -0.627072      2.178203
  H      -5.342934      2.241459     -0.561898
  H      -8.203242     -1.331401     -0.125348
  H      -8.213205     -3.413901      1.257788
  H      -6.357366     -3.859570      2.854153
  H      -4.511013     -2.240479      3.111040
  H      -5.421360      5.407949      4.660387
  H      -4.833000      6.377760      6.033951
  H      -4.011584      7.435528      4.094072
  H      -2.599547      6.608933      4.772465
  H      -5.277871      5.355169      0.292999
  H      -1.129530      3.486815     -0.297819
  H       0.891108      3.199656      1.149230
  H       0.897141      4.092121      3.474524
  H      -1.070553      5.286161      4.361362
  H      -7.275423      0.702360      6.870703
  H      -7.300074      1.938534      5.595364
  H      -5.800923      0.196800      4.285068
  H      -6.585507     -1.009635      5.327143
  H      -8.872865      2.153369      1.631965
  H     -11.728881     -1.424925      1.995227
  H     -11.806225     -3.483314      3.416630
  H     -10.038568     -3.883857      5.125288
  H      -8.196121     -2.266546      5.420807
  N      -5.392618      2.618212      3.877920
  H      -6.197545      2.333568      3.285191
88
Coordinates from ORCA-job orca E -6085.862544695911
  N      -2.614059      1.755119      4.424675
  Mo     -4.228289      2.625200      5.174646
  N      -5.392474      1.506211      6.372464
  C      -4.993165      1.185076      7.730539
  C      -3.475506      1.140631      7.810430
  N      -2.914125      2.301482      7.084942
  C      -1.543760      2.040152      6.585494
  C      -1.618797      1.189865      5.326763
  C      -3.009031      3.554968      7.868881
  C      -3.038745      4.748064      6.924910
  N      -3.962286      4.479631      5.827649
  H      -0.625582      1.188787      4.841626
  H      -1.842944      0.132609      5.577341
  H      -1.095399      3.009537      6.326495
  H      -0.923557      1.569296      7.369516
  H      -3.361659      5.641187      7.491476
  H      -2.018055      4.971820      6.554945
  H      -3.955819      3.517884      8.424493
  H      -2.181130      3.628952      8.597127
  H      -5.393232      0.200584      8.033033
  H      -5.399299      1.919049      8.458477
  H      -3.118848      0.234109      7.302799
  H      -3.115087      1.119484      8.854731
  C      -2.441652      1.380448      3.026371
  C      -3.098849      0.030485      2.648298
  C      -4.281568      0.160477      1.716265
  N      -4.314652      1.224395      0.917971
  C      -5.361128      1.345719      0.069193
  N      -6.378994      0.515903     -0.081038
  C      -6.352239     -0.608169      0.698660
  C      -7.400151     -1.552490      0.579513
  C      -7.395388     -2.700476      1.348326
  C      -6.346096     -2.947952      2.259326
  C      -5.314757     -2.038074      2.403317
  C      -5.294424     -0.846630      1.635046
  C      -4.531912      5.674609      5.220101
  C      -3.579689      6.451192      4.277849
  C      -3.418496      5.778493      2.945414
  N      -4.473827      5.851967      2.134285
  C      -4.364159      5.282852      0.910671
  N      -3.311389      4.676576      0.390795
  C      -2.225119      4.563629      1.211181
  C      -1.068731      3.898711      0.733789
  C       0.033077      3.746362      1.551134
  C       0.022454      4.248470      2.872831
  C      -1.086392      4.911306      3.360042
  C      -2.232541      5.091822      2.544828
  C      -6.731732      1.081591      5.988404
  C      -6.703703     -0.023868      4.890160
  C      -7.862470      0.055390      3.950150
  N      -7.875650      1.137993      3.152389
  C      -8.892172      1.256205      2.269795
  N      -9.905774      0.426700      2.091147
  C      -9.928991     -0.677424      2.903063
  C     -10.978551     -1.613153      2.760305
  C     -11.024027     -2.744788      3.558170
  C     -10.024304     -2.975238      4.525890
  C      -8.984028     -2.076497      4.686166
  C      -8.907362     -0.910724      3.882096
  H      -2.871443      2.154902      2.381102
  H      -1.362257      1.345478      2.805320
  H      -3.399047     -0.495143      3.566426
  H      -2.359808     -0.624262      2.153629
  H      -5.353367      2.243126     -0.558447
  H      -8.207165     -1.335065     -0.120973
  H      -8.215101     -3.415907      1.264329
  H      -6.358713     -3.858244      2.860885
  H      -4.511385     -2.239640      3.112824
  H      -5.423650      5.393983      4.644601
  H      -4.852241      6.363491      6.024353
  H      -4.041931      7.432201      4.090459
  H      -2.616088      6.631054      4.772058
  H      -5.254591      5.352547      0.277227
  H      -1.090648      3.505133     -0.283183
  H       0.918797      3.227752      1.179659
  H       0.899145      4.113260      3.508797
  H      -1.083837      5.291370      4.381976
  H      -7.275458      0.708524      6.872889
  H      -7.298087      1.936042      5.589818
  H      -5.800396      0.173093      4.294512
  H      -6.598518     -1.017336      5.342280
  H      -8.855393      2.137983      1.622258
  H     -11.741017     -1.412948      2.005968
  H     -11.837896     -3.462517      3.440351
  H     -10.072379     -3.869031      5.150442
  H      -8.216326     -2.267331      5.436679
  N      -5.395382      2.606088      3.869780
  H      -6.203040      2.304607      3.286897
88
Coordinates from ORCA-job orca E -6085.862599811046
  N      -2.614738      1.755397      4.411903
  Mo     -4.228162      2.623748      5.164178
  N      -5.392256      1.507433      6.365060
  C      -4.986080      1.176486      7.719059
  C      -3.468393      1.134828      7.794039
  N      -2.910393      2.299714      7.072250
  C      -1.539931      2.044160      6.570187
  C      -1.613737      1.194511      5.311068
  C      -3.008788      3.550919      7.859219
  C      -3.041331      4.746413      6.918268
  N      -3.962521      4.477880      5.818991
  H      -0.622400      1.199715      4.822298
  H      -1.831683      0.136051      5.561622
  H      -1.095772      3.015667      6.311946
  H      -0.916704      1.575152      7.353067
  H      -3.370505      5.636038      7.486903
  H      -2.021527      4.976134      6.549956
  H      -3.955708      3.510387      8.414368
  H      -2.181966      3.624894      8.588832
  H      -5.382304      0.188373      8.015145
  H      -5.391973      1.903050      8.454525
  H      -3.110128      0.231356      7.282144
  H      -3.105897      1.109682      8.837664
  C      -2.442708      1.380988      3.012903
  C      -3.098494      0.030617      2.635280
  C      -4.287828      0.159534      1.711697
  N      -4.326606      1.223622      0.914070
  C      -5.376727      1.343066      0.069355
  N      -6.392614      0.510530     -0.078291
  C      -6.360900     -0.613269      0.701900
  C      -7.407074     -1.559861      0.585828
  C      -7.397906     -2.707580      1.355096
  C      -6.345774     -2.952018      2.263674
  C      -5.315937     -2.039924      2.404479
  C      -5.299637     -0.849179      1.635159
  C      -4.537757      5.671555      5.214166
  C      -3.590575      6.456979      4.273809
  C      -3.414578      5.782038      2.944551
  N      -4.462849      5.849157      2.123614
  C      -4.340284      5.276434      0.902813
  N      -3.279670      4.674462      0.393660
  C      -2.200381      4.568722      1.223951
  C      -1.035856      3.908904      0.758739
  C       0.058133      3.762007      1.587360
  C       0.031773      4.264239      2.909028
  C      -1.084729      4.922814      3.384233
  C      -2.222899      5.098499      2.556612
  C      -6.732130      1.082231      5.984776
  C      -6.707310     -0.026315      4.889161
  C      -7.867982      0.052363      3.951440
  N      -7.881300      1.134166      3.152438
  C      -8.899363      1.252816      2.271448
  N      -9.914427      0.424447      2.095762
  C      -9.938281     -0.678346      2.909910
  C     -10.990488     -1.611512      2.771671
  C     -11.037595     -2.740920      3.572905
  C     -10.036278     -2.971320      4.538965
  C      -8.992933     -2.075123      4.694481
  C      -8.914813     -0.911698      3.887223
  H      -2.873106      2.155317      2.367894
  H      -1.363244      1.347709      2.791221
  H      -3.389362     -0.499905      3.553605
  H      -2.361173     -0.619650      2.132177
  H      -5.373185      2.241124     -0.557584
  H      -8.216183     -1.344483     -0.112969
  H      -8.216035     -3.425066      1.272722
  H      -6.355092     -3.861871      2.866083
  H      -4.510477     -2.239736      3.112235
  H      -5.427600      5.388014      4.637032
  H      -4.863400      6.356505      6.019790
  H      -4.067484      7.430196      4.082438
  H      -2.631473      6.652506      4.770905
  H      -5.226073      5.338975      0.262088
  H      -1.045584      3.514374     -0.258123
  H       0.950124      3.247747      1.224744
  H       0.902442      4.133105      3.554160
  H      -1.095404      5.302082      4.406455
  H      -7.274433      0.711921      6.871336
  H      -7.298932      1.936013      5.585599
  H      -5.804192      0.166490      4.291890
  H      -6.603147     -1.018970      5.343790
  H      -8.862887      2.133828      1.622763
  H     -11.754137     -1.410654      2.018618
  H     -11.854116     -3.456362      3.459173
  H     -10.085428     -3.863058      5.166481
  H      -8.224561     -2.266587      5.444238
  N      -5.399954      2.604512      3.863199
  H      -6.211687      2.293527      3.289752
88
Coordinates from ORCA-job orca E -6085.862676390921
  N      -2.619052      1.757275      4.381081
  Mo     -4.231670      2.619615      5.142607
  N      -5.389677      1.507684      6.353946
  C      -4.965629      1.158885      7.698478
  C      -3.447732      1.125651      7.758938
  N      -2.902187      2.299155      7.041898
  C      -1.532004      2.057374      6.531888
  C      -1.604268      1.207803      5.272643
  C      -3.008147      3.545945      7.834420
  C      -3.049743      4.745562      6.898710
  N      -3.968081      4.474495      5.797359
  H      -0.617409      1.226407      4.775544
  H      -1.807614      0.146773      5.524149
  H      -1.099170      3.033609      6.272618
  H      -0.899959      1.594371      7.311419
  H      -3.388301      5.629428      7.470750
  H      -2.032366      4.985657      6.531036
  H      -3.954320      3.497060      8.390234
  H      -2.182013      3.621578      8.564802
  H      -5.351619      0.163399      7.983665
  H      -5.369936      1.870521      8.449163
  H      -3.086747      0.228737      7.237620
  H      -3.077234      1.093886      8.799777
  C      -2.451985      1.383158      2.980743
  C      -3.103787      0.030752      2.605283
  C      -4.306786      0.157786      1.699076
  N      -4.356298      1.222771      0.903514
  C      -5.415054      1.341368      0.069261
  N      -6.429237      0.505865     -0.071240
  C      -6.387669     -0.618460      0.708200
  C      -7.432534     -1.567251      0.599649
  C      -7.415219     -2.715219      1.368528
  C      -6.355593     -2.957039      2.269150
  C      -5.326529     -2.042855      2.402068
  C      -5.318049     -0.852340      1.632548
  C      -4.556623      5.663245      5.196236
  C      -3.619443      6.465629      4.259950
  C      -3.406759      5.784259      2.939753
  N      -4.436335      5.834550      2.094081
  C      -4.279614      5.253753      0.880789
  N      -3.199563      4.662567      0.400032
  C      -2.139123      4.574555      1.256047
  C      -0.955502      3.926477      0.822583
  C       0.118357      3.793605      1.679361
  C       0.053377      4.299869      2.998385
  C      -1.081312      4.949365      3.442062
  C      -2.199833      5.109967      2.584758
  C      -6.730716      1.078470      5.985432
  C      -6.712610     -0.036835      4.896141
  C      -7.875611      0.042965      3.961904
  N      -7.886512      1.124044      3.161925
  C      -8.906541      1.246823      2.283681
  N      -9.925016      0.421928      2.110856
  C      -9.951686     -0.680126      2.926452
  C     -11.008144     -1.608808      2.791969
  C     -11.059150     -2.736063      3.596316
  C     -10.057311     -2.968321      4.561344
  C      -9.009124     -2.076883      4.712580
  C      -8.927010     -0.916113      3.902037
  H      -2.888570      2.155738      2.337835
  H      -1.373301      1.355547      2.754142
  H      -3.374730     -0.509631      3.523943
  H      -2.370082     -0.609737      2.084598
  H      -5.419804      2.241014     -0.555554
  H      -8.247213     -1.353094     -0.093096
  H      -8.232529     -3.434290      1.291582
  H      -6.358463     -3.866722      2.872009
  H      -4.515457     -2.241568      3.103857
  H      -5.441552      5.371442      4.615637
  H      -4.893593      6.341227      6.003219
  H      -4.124421      7.421730      4.054626
  H      -2.672187      6.694939      4.765637
  H      -5.151982      5.299192      0.220473
  H      -0.935151      3.528580     -0.192899
  H       1.024937      3.288356      1.340855
  H       0.908921      4.180244      3.665704
  H      -1.122641      5.332427      4.462102
  H      -7.268148      0.714372      6.877498
  H      -7.299889      1.929825      5.584685
  H      -5.810058      0.148276      4.295500
  H      -6.610900     -1.027582      5.355978
  H      -8.868937      2.128127      1.635351
  H     -11.772178     -1.405782      2.039819
  H     -11.879111     -3.448097      3.485689
  H     -10.109375     -3.857980      5.191669
  H      -8.240731     -2.270806      5.461743
  N      -5.415149      2.598035      3.851286
  H      -6.235739      2.266605      3.300183
88
Coordinates from ORCA-job orca E -6085.862714109009
  N      -2.626956      1.764995      4.365612
  Mo     -4.237300      2.625488      5.134840
  N      -5.392601      1.512151      6.347217
  C      -4.961324      1.155866      7.687607
  C      -3.443339      1.121728      7.740516
  N      -2.901480      2.299006      7.027251
  C      -1.532041      2.061285      6.512567
  C      -1.606259      1.215952      5.250577
  C      -3.006329      3.541902      7.825689
  C      -3.049842      4.745590      6.895389
  N      -3.970404      4.478979      5.794637
  H      -0.621831      1.239671      4.748977
  H      -1.805357      0.153491      5.499377
  H      -1.102051      3.039257      6.255384
  H      -0.897119      1.597001      7.288936
  H      -3.386102      5.627662      7.471373
  H      -2.033088      4.985807      6.526226
  H      -3.951503      3.490550      8.383023
  H      -2.179051      3.614237      8.555089
  H      -5.346160      0.159057      7.969688
  H      -5.361699      1.863666      8.443958
  H      -3.084992      0.227677      7.212560
  H      -3.068013      1.083904      8.779458
  C      -2.468851      1.391652      2.963946
  C      -3.116015      0.035171      2.594523
  C      -4.323822      0.154295      1.693184
  N      -4.381126      1.216743      0.894910
  C      -5.444286      1.329075      0.065204
  N      -6.455600      0.489227     -0.068554
  C      -6.405567     -0.633100      0.713283
  C      -7.446590     -1.586786      0.610914
  C      -7.420828     -2.733159      1.381892
  C      -6.356401     -2.968037      2.278795
  C      -5.331185     -2.048792      2.405767
  C      -5.331168     -0.860013      1.633672
  C      -4.556528      5.669369      5.194879
  C      -3.617701      6.471956      4.260000
  C      -3.392360      5.788132      2.943274
  N      -4.415047      5.832098      2.088844
  C      -4.246128      5.247797      0.878873
  N      -3.159685      4.659287      0.409073
  C      -2.106087      4.578032      1.274174
  C      -0.916947      3.932054      0.852691
  C       0.149873      3.804317      1.719051
  C       0.072770      4.315934      3.035293
  C      -1.067307      4.964378      3.466905
  C      -2.179635      5.117608      2.600301
  C      -6.733556      1.080452      5.982641
  C      -6.717108     -0.033563      4.891845
  C      -7.883870      0.044908      3.962283
  N      -7.901181      1.127853      3.164952
  C      -8.924494      1.249417      2.290478
  N      -9.939864      0.420611      2.117885
  C      -9.959961     -0.683558      2.930665
  C     -11.012728     -1.616554      2.796309
  C     -11.057400     -2.745350      3.598775
  C     -10.053049     -2.975085      4.561795
  C      -9.008069     -2.079815      4.712442
  C      -8.932266     -0.917577      3.903460
  H      -2.916395      2.161179      2.325039
  H      -1.392008      1.371145      2.728068
  H      -3.380037     -0.504940      3.515331
  H      -2.381801     -0.602810      2.071543
  H      -5.455609      2.226933     -0.562050
  H      -8.264790     -1.377574     -0.079155
  H      -8.234949     -3.456301      1.309313
  H      -6.352250     -3.876571      2.883375
  H      -4.516349     -2.242269      3.104679
  H      -5.441720      5.380195      4.613468
  H      -4.891804      6.347675      6.002290
  H      -4.125875      7.424888      4.047676
  H      -2.674447      6.707713      4.770270
  H      -5.113380      5.286613      0.211510
  H      -0.887071      3.531242     -0.161414
  H       1.060617      3.300284      1.390084
  H       0.923380      4.201394      3.709775
  H      -1.117331      5.353310      4.484176
  H      -7.267829      0.715018      6.876027
  H      -7.305269      1.931366      5.584423
  H      -5.817946      0.155649      4.287354
  H      -6.610446     -1.024560      5.349995
  H      -8.892594      2.133174      1.645237
  H     -11.779035     -1.415393      2.046002
  H     -11.874413     -3.460721      3.488205
  H     -10.100389     -3.865887      5.190857
  H      -8.237452     -2.271817      5.459799
  N      -5.427339      2.608755      3.849062
  H      -6.254319      2.277124      3.306958
88
Coordinates from ORCA-job orca E -6085.862778946179
  N      -2.656243      1.791726      4.323874
  Mo     -4.262643      2.638279      5.119239
  N      -5.403043      1.517607      6.339954
  C      -4.948489      1.141994      7.667428
  C      -3.429979      1.113546      7.695653
  N      -2.906988      2.303136      6.990042
  C      -1.539861      2.083063      6.459761
  C      -1.617573      1.248446      5.190398
  C      -3.014436      3.536134      7.803078
  C      -3.067103      4.749952      6.886641
  N      -3.988629      4.490656      5.784717
  H      -0.639535      1.290364      4.677579
  H      -1.799769      0.180946      5.430755
  H      -1.122704      3.067344      6.206162
  H      -0.893127      1.618849      7.226100
  H      -3.402338      5.625989      7.472114
  H      -2.051641      4.995841      6.517771
  H      -3.956897      3.473593      8.363869
  H      -2.184211      3.604203      8.529418
  H      -5.324904      0.139686      7.940898
  H      -5.339663      1.836686      8.440473
  H      -3.076377      0.229079      7.148740
  H      -3.037648      1.062383      8.727777
  C      -2.522488      1.424348      2.918526
  C      -3.155357      0.057448      2.559814
  C      -4.376512      0.158883      1.673021
  N      -4.456486      1.218685      0.873072
  C      -5.533071      1.318214      0.059195
  N      -6.537932      0.468452     -0.057279
  C      -6.463815     -0.652108      0.725062
  C      -7.495784     -1.617044      0.638703
  C      -7.446192     -2.762382      1.409973
  C      -6.366033     -2.984566      2.291246
  C      -5.349378     -2.053926      2.402568
  C      -5.373713     -0.865806      1.629826
  C      -4.557547      5.684475      5.176924
  C      -3.601394      6.479231      4.252416
  C      -3.339368      5.785996      2.947229
  N      -4.342826      5.808238      2.069527
  C      -4.139146      5.213677      0.869815
  N      -3.035143      4.633704      0.431213
  C      -2.000150      4.575468      1.320428
  C      -0.795149      3.938504      0.931663
  C       0.254292      3.832146      1.822019
  C       0.144633      4.362827      3.128082
  C      -1.011442      5.004556      3.526897
  C      -2.109036      5.129802      2.637688
  C      -6.744109      1.077222      5.989652
  C      -6.732182     -0.038260      4.899703
  C      -7.904481      0.037225      3.977232
  N      -7.933468      1.124342      3.185847
  C      -8.961718      1.243792      2.317165
  N      -9.970330      0.407108      2.142961
  C      -9.977439     -0.702508      2.947983
  C     -11.020225     -1.646321      2.808777
  C     -11.050331     -2.781230      3.602935
  C     -10.042486     -3.006817      4.563226
  C      -9.007060     -2.101375      4.718412
  C      -8.945503     -0.933264      3.916732
  H      -3.000728      2.185955      2.292770
  H      -1.451402      1.424776      2.657435
  H      -3.400143     -0.485441      3.484219
  H      -2.419272     -0.570938      2.028027
  H      -5.563597      2.213944     -0.570324
  H      -8.325966     -1.416801     -0.039512
  H      -8.253574     -3.494230      1.350446
  H      -6.342114     -3.892636      2.895999
  H      -4.522011     -2.237565      3.089274
  H      -5.438319      5.401557      4.586148
  H      -4.894311      6.368607      5.978858
  H      -4.107117      7.428064      4.016643
  H      -2.670872      6.724799      4.781222
  H      -4.991257      5.233826      0.182617
  H      -0.739818      3.526915     -0.077025
  H       1.177107      3.333564      1.519659
  H       0.983470      4.268732      3.820197
  H      -1.083291      5.413896      4.534426
  H      -7.268886      0.711451      6.888405
  H      -7.323174      1.924833      5.594964
  H      -5.838940      0.156332      4.288019
  H      -6.617609     -1.028414      5.357266
  H      -8.940034      2.132741      1.678870
  H     -11.789861     -1.449107      2.060941
  H     -11.858508     -3.505684      3.487373
  H     -10.079015     -3.902601      5.185805
  H      -8.232388     -2.289738      5.462400
  N      -5.469742      2.623822      3.849187
  H      -6.309911      2.279822      3.333272
88
Coordinates from ORCA-job orca E -6085.862810468546
  N      -2.673194      1.802734      4.299573
  Mo     -4.276282      2.642968      5.107936
  N      -5.406679      1.518542      6.334893
  C      -4.939425      1.131040      7.654449
  C      -3.420287      1.108563      7.668894
  N      -2.909885      2.305652      6.967392
  C      -1.544326      2.098170      6.428055
  C      -1.622768      1.267845      5.156015
  C      -3.021122      3.533120      7.788269
  C      -3.082332      4.752510      6.880009
  N      -4.001349      4.494277      5.776459
  H      -0.648582      1.322641      4.637010
  H      -1.791530      0.197221      5.392529
  H      -1.136202      3.086360      6.175056
  H      -0.889489      1.635763      7.188450
  H      -3.421865      5.623111      7.471218
  H      -2.068077      5.006836      6.513548
  H      -3.961403      3.461539      8.351512
  H      -2.188524      3.601520      8.511773
  H      -5.309985      0.124959      7.921645
  H      -5.326231      1.817187      8.437273
  H      -3.068999      0.230126      7.110773
  H      -3.017514      1.050852      8.696579
  C      -2.551180      1.437288      2.893046
  C      -3.177983      0.065788      2.540129
  C      -4.405433      0.158134      1.660937
  N      -4.497516      1.215458      0.858691
  C      -5.579958      1.305119      0.051822
  N      -6.580096      0.448701     -0.055794
  C      -6.493613     -0.669169      0.728883
  C      -7.519426     -1.641364      0.651696
  C      -7.457077     -2.784147      1.425759
  C      -6.370152     -2.996386      2.301059
  C      -5.359013     -2.058739      2.403186
  C      -5.396197     -0.872913      1.627109
  C      -4.560851      5.690055      5.164499
  C      -3.591872      6.484186      4.252975
  C      -3.307967      5.789179      2.953049
  N      -4.300718      5.800113      2.063143
  C      -4.077994      5.202208      0.868580
  N      -2.965519      4.626191      0.446761
  C      -1.940274      4.580859      1.348181
  C      -0.727608      3.948383      0.977013
  C       0.313138      3.854934      1.879203
  C       0.186695      4.396541      3.179082
  C      -0.977806      5.033603      3.560948
  C      -2.067827      5.143023      2.660616
  C      -6.747891      1.073711      5.991852
  C      -6.739442     -0.045312      4.904865
  C      -7.914225      0.030243      3.985587
  N      -7.947718      1.120194      3.198175
  C      -8.978780      1.241526      2.333339
  N      -9.987437      0.404797      2.160650
  C      -9.989694     -0.708147      2.960824
  C     -11.032052     -1.652576      2.821946
  C     -11.056860     -2.791533      3.610293
  C     -10.044181     -3.021080      4.564496
  C      -9.009477     -2.114854      4.719778
  C      -8.953487     -0.942238      3.924193
  H      -3.042255      2.194893      2.272360
  H      -1.482904      1.445209      2.620904
  H      -3.414108     -0.477055      3.466695
  H      -2.441297     -0.558623      2.004535
  H      -5.621284      2.198538     -0.580371
  H      -8.355112     -1.448781     -0.021910
  H      -8.259442     -3.521985      1.373364
  H      -6.335809     -3.902711      2.907870
  H      -4.525907     -2.234544      3.084873
  H      -5.435245      5.409132      4.563464
  H      -4.903993      6.374560      5.963508
  H      -4.094294      7.432172      4.006965
  H      -2.670166      6.731741      4.795972
  H      -4.921180      5.214519      0.170322
  H      -0.659253      3.530076     -0.028103
  H       1.241959      3.359275      1.590931
  H       1.019409      4.314666      3.880039
  H      -1.060616      5.453163      4.563433
  H      -7.268131      0.709696      6.893962
  H      -7.330021      1.918954      5.596976
  H      -5.847661      0.147952      4.290500
  H      -6.624785     -1.034476      5.364055
  H      -8.959630      2.132381      1.697722
  H     -11.805491     -1.452907      2.078752
  H     -11.864733     -3.516328      3.494883
  H     -10.076611     -3.920296      5.182267
  H      -8.230898     -2.305544      5.459001
  N      -5.492388      2.626918      3.845709
  H      -6.338069      2.272809      3.343710
88
Coordinates from ORCA-job orca E -6085.862851004363
  N      -2.707084      1.829716      4.248513
  Mo     -4.304138      2.651486      5.083989
  N      -5.412663      1.517747      6.323473
  C      -4.919307      1.105033      7.625695
  C      -3.399467      1.097657      7.612832
  N      -2.915886      2.311212      6.921767
  C      -1.553892      2.132728      6.363705
  C      -1.631923      1.313137      5.084278
  C      -3.038124      3.527011      7.758780
  C      -3.116231      4.757077      6.866223
  N      -4.028006      4.501106      5.757234
  H      -0.666490      1.398364      4.552914
  H      -1.770070      0.235731      5.310029
  H      -1.165865      3.129894      6.114453
  H      -0.881799      1.674283      7.111209
  H      -3.468278      5.615521      7.468350
  H      -2.104467      5.030919      6.507007
  H      -3.974833      3.435948      8.324843
  H      -2.202598      3.597034      8.478675
  H      -5.276416      0.090299      7.877534
  H      -5.298389      1.770984      8.429424
  H      -3.050823      0.233085      7.031648
  H      -2.976109      1.026723      8.631289
  C      -2.607202      1.468158      2.839553
  C      -3.220637      0.087759      2.496326
  C      -4.461578      0.163252      1.634759
  N      -4.579875      1.217902      0.831879
  C      -5.675466      1.290119      0.041825
  N      -6.666127      0.420957     -0.048606
  C      -6.553573     -0.693453      0.737255
  C      -7.568118     -1.678617      0.678899
  C      -7.478976     -2.818401      1.454520
  C      -6.375718     -3.014781      2.312756
  C      -5.374667     -2.064569      2.396295
  C      -5.439192     -0.880711      1.618260
  C      -4.567073      5.700530      5.134955
  C      -3.571392      6.491984      4.250726
  C      -3.244008      5.789367      2.964728
  N      -4.214828      5.775075      2.051092
  C      -3.954531      5.166815      0.869546
  N      -2.825851      4.597965      0.483141
  C      -1.820974      4.580782      1.408555
  C      -0.592558      3.958617      1.074693
  C       0.430245      3.895428      2.000173
  C       0.268929      4.460014      3.286179
  C      -0.912747      5.086091      3.632296
  C      -1.986083      5.161785      2.708878
  C      -6.755194      1.066973      5.995691
  C      -6.754460     -0.060071      4.915822
  C      -7.933922      0.013854      4.002376
  N      -7.974058      1.105984      3.217829
  C      -9.009036      1.227579      2.358004
  N     -10.018149      0.390758      2.190565
  C     -10.013648     -0.724662      2.987207
  C     -11.055403     -1.670118      2.851530
  C     -11.072174     -2.813458      3.633695
  C     -10.051972     -3.046608      4.578817
  C      -9.018247     -2.138818      4.731734
  C      -8.970698     -0.961323      3.942741
  H      -3.121689      2.218351      2.228955
  H      -1.544564      1.491272      2.546890
  H      -3.437667     -0.457101      3.426165
  H      -2.483201     -0.527152      1.950930
  H      -5.739585      2.180886     -0.592217
  H      -8.416858     -1.498432      0.018354
  H      -8.272513     -3.566575      1.417470
  H      -6.319728     -3.919246      2.920659
  H      -4.528361     -2.227837      3.064489
  H      -5.426924      5.422949      4.511797
  H      -4.926211      6.385927      5.926440
  H      -4.067229      7.437641      3.983302
  H      -2.668436      6.744834      4.821712
  H      -4.779722      5.160835      0.150060
  H      -0.497089      3.524636      0.078507
  H       1.371539      3.407440      1.741016
  H       1.088379      4.405119      4.005092
  H      -1.019410      5.525631      4.623982
  H      -7.266458      0.707410      6.904791
  H      -7.342319      1.908237      5.600663
  H      -5.864649      0.127155      4.296572
  H      -6.640997     -1.046822      5.379840
  H      -8.993076      2.118923      1.723071
  H     -11.834600     -1.468592      2.114947
  H     -11.879523     -3.539095      3.520229
  H     -10.077833     -3.949719      5.191099
  H      -8.233243     -2.331645      5.463486
  N      -5.537192      2.631768      3.838079
  H      -6.392479      2.257066      3.363335
88
Coordinates from ORCA-job orca E -6085.862856567833
  N      -2.739444      1.857112      4.196239
  Mo     -4.329858      2.661578      5.057823
  N      -5.417586      1.518755      6.308504
  C      -4.898746      1.080745      7.592491
  C      -3.379034      1.087598      7.553561
  N      -2.920203      2.316786      6.874310
  C      -1.562527      2.165675      6.298321
  C      -1.641401      1.357080      5.011617
  C      -3.051571      3.520458      7.727680
  C      -3.145640      4.760996      6.851104
  N      -4.051431      4.508549      5.737188
  H      -0.685449      1.470449      4.468362
  H      -1.751429      0.274178      5.226573
  H      -1.193472      3.171107      6.053799
  H      -0.874227      1.710720      7.033042
  H      -3.509437      5.607063      7.464186
  H      -2.136872      5.053340      6.498179
  H      -3.984469      3.411341      8.296567
  H      -2.213207      3.590808      8.444205
  H      -5.243327      0.057850      7.827940
  H      -5.269649      1.725811      8.416753
  H      -3.033452      0.236951      6.950215
  H      -2.936304      1.003242      8.562675
  C      -2.660725      1.499022      2.785120
  C      -3.261271      0.110253      2.451714
  C      -4.515963      0.168323      1.609092
  N      -4.660804      1.219195      0.805167
  C      -5.769108      1.273132      0.031926
  N      -6.749399      0.390862     -0.040990
  C      -6.610546     -0.719035      0.746786
  C      -7.612949     -1.717416      0.707461
  C      -7.496897     -2.853240      1.485129
  C      -6.377999     -3.032303      2.326654
  C      -5.388012     -2.069153      2.391424
  C      -5.479942     -0.888478      1.610774
  C      -4.572066      5.711818      5.106831
  C      -3.552396      6.500995      4.248677
  C      -3.183178      5.790429      2.978032
  N      -4.130710      5.753132      2.040971
  C      -3.833552      5.135010      0.873404
  N      -2.690014      4.572939      0.522877
  C      -1.707574      4.580624      1.472363
  C      -0.465451      3.966552      1.177165
  C       0.536844      3.929996      2.126500
  C       0.340109      4.515153      3.398216
  C      -0.856603      5.132166      3.707324
  C      -1.910320      5.178667      2.759735
  C      -6.761169      1.062222      5.995548
  C      -6.767662     -0.071920      4.922167
  C      -7.952811     -0.000657      4.016004
  N      -8.001010      1.093472      3.234350
  C      -9.040850      1.214517      2.380550
  N     -10.049690      0.376555      2.218890
  C     -10.037395     -0.740893      3.012684
  C     -11.078445     -1.687659      2.881925
  C     -11.086932     -2.834101      3.659737
  C     -10.058830     -3.069146      4.595661
  C      -9.025855     -2.159695      4.744154
  C      -8.986977     -0.978720      3.959873
  H      -3.196873      2.242223      2.184646
  H      -1.603974      1.536604      2.473021
  H      -3.458180     -0.436531      3.384776
  H      -2.523962     -0.495302      1.895853
  H      -5.855854      2.160334     -0.604483
  H      -8.474084     -1.550624      0.059564
  H      -8.280818     -3.612034      1.463122
  H      -6.300237     -3.934121      2.936085
  H      -4.529127     -2.219031      3.046453
  H      -5.417888      5.437800      4.463236
  H      -4.946227      6.397307      5.891516
  H      -4.042333      7.443702      3.960619
  H      -2.668222      6.760267      4.845343
  H      -4.639889      5.111875      0.133206
  H      -0.342358      3.518406      0.190320
  H       1.489152      3.448592      1.897151
  H       1.144049      4.483684      4.135772
  H      -0.988634      5.588761      4.688176
  H      -7.263398      0.706435      6.911257
  H      -7.353560      1.899653      5.601147
  H      -5.880748      0.110472      4.297201
  H      -6.653563     -1.056395      5.390509
  H      -9.029615      2.106513      1.746471
  H     -11.863763     -1.485171      2.152162
  H     -11.893894     -3.560706      3.549854
  H     -10.077914     -3.975002      5.204087
  H      -8.234338     -2.353689      5.468496
  N      -5.579611      2.639055      3.827980
  H      -6.442705      2.244831      3.379500
88
Coordinates from ORCA-job orca E -6085.862894126794
  N      -2.744176      1.861441      4.182703
  Mo     -4.333022      2.662939      5.046764
  N      -5.416174      1.517996      6.299365
  C      -4.894181      1.071367      7.579073
  C      -3.374547      1.083944      7.537652
  N      -2.920826      2.317301      6.862682
  C      -1.564240      2.173901      6.283809
  C      -1.641148      1.367587      4.995721
  C      -3.057059      3.518269      7.719469
  C      -3.155235      4.760633      6.845848
  N      -4.055858      4.507709      5.728299
  H      -0.686916      1.489231      4.451183
  H      -1.742348      0.283243      5.207875
  H      -1.199996      3.181490      6.041200
  H      -0.872046      1.719955      7.015636
  H      -3.526993      5.602204      7.460711
  H      -2.147298      5.060954      6.497411
  H      -3.989543      3.403825      8.287753
  H      -2.218962      3.590241      8.436171
  H      -5.234942      0.045364      7.806445
  H      -5.266162      1.708537      8.408909
  H      -3.027442      0.237143      6.929581
  H      -2.929196      0.996966      8.545337
  C      -2.664397      1.503056      2.771418
  C      -3.266137      0.114993      2.438223
  C      -4.523826      0.171797      1.600823
  N      -4.676118      1.222695      0.798044
  C      -5.787469      1.271438      0.028672
  N      -6.764373      0.385049     -0.040921
  C      -6.619074     -0.723737      0.747145
  C      -7.618645     -1.725203      0.713424
  C      -7.495651     -2.859850      1.491628
  C      -6.372212     -3.034923      2.327918
  C      -5.384712     -2.068897      2.387137
  C      -5.483963     -0.888841      1.606177
  C      -4.575186      5.712524      5.098283
  C      -3.549039      6.505687      4.251885
  C      -3.169947      5.794753      2.984143
  N      -4.112758      5.753026      2.042451
  C      -3.808665      5.132285      0.878141
  N      -2.663592      4.568210      0.536213
  C      -1.685934      4.580157      1.490590
  C      -0.442503      3.964338      1.205291
  C       0.555910      3.934794      2.159097
  C       0.353010      4.526896      3.426583
  C      -0.845627      5.144468      3.726824
  C      -1.895128      5.184891      2.773978
  C      -6.760810      1.062650      5.988120
  C      -6.769815     -0.075620      4.919240
  C      -7.957208     -0.006069      4.015827
  N      -8.007057      1.086715      3.232345
  C      -9.049228      1.206817      2.381197
  N     -10.060470      0.370610      2.225958
  C     -10.047252     -0.744851      3.022864
  C     -11.091623     -1.688699      2.899768
  C     -11.099604     -2.833623      3.680100
  C     -10.066839     -3.069695      4.610591
  C      -9.030601     -2.162684      4.751738
  C      -8.992630     -0.982937      3.965582
  H      -3.196055      2.248062      2.169097
  H      -1.606616      1.537014      2.462076
  H      -3.460621     -0.432170      3.371621
  H      -2.530200     -0.490045      1.879957
  H      -5.880676      2.158300     -0.607334
  H      -8.483433     -1.561886      0.069454
  H      -8.277304     -3.621093      1.474031
  H      -6.288918     -3.936114      2.937617
  H      -4.522334     -2.215743      3.038217
  H      -5.413986      5.437623      4.445841
  H      -4.959586      6.393277      5.882186
  H      -4.037159      7.448900      3.962594
  H      -2.670465      6.763945      4.857059
  H      -4.610537      5.107930      0.133126
  H      -0.314292      3.510219      0.221821
  H       1.509638      3.453029      1.936420
  H       1.153299      4.500964      4.168336
  H      -0.982894      5.604408      4.705469
  H      -7.262554      0.710006      6.905475
  H      -7.352166      1.899513      5.591627
  H      -5.882681      0.100955      4.292991
  H      -6.658085     -1.058726      5.391204
  H      -9.038268      2.096521      1.743838
  H     -11.880250     -1.485297      2.173781
  H     -11.909705     -3.557723      3.576572
  H     -10.084936     -3.974515      5.220633
  H      -8.235589     -2.357819      5.472003
  N      -5.583833      2.640810      3.817689
  H      -6.445767      2.243912      3.368777
88
Coordinates from ORCA-job orca E -6085.862949025679
  N      -2.732126      1.854141      4.198716
  Mo     -4.324021      2.659927      5.051638
  N      -5.413145      1.515489      6.298477
  C      -4.901510      1.071517      7.583374
  C      -3.382147      1.084522      7.554585
  N      -2.921053      2.315214      6.879149
  C      -1.562686      2.166306      6.307090
  C      -1.636307      1.356746      5.020980
  C      -3.059913      3.519244      7.731365
  C      -3.151971      4.758202      6.852166
  N      -4.048521      4.503539      5.731057
  H      -0.678422      1.471615      4.481515
  H      -1.743946      0.273659      5.236085
  H      -1.193747      3.172211      6.064727
  H      -0.875030      1.711499      7.042934
  H      -3.527791      5.601503      7.462249
  H      -2.142881      5.057341      6.506456
  H      -3.995522      3.408577      8.295249
  H      -2.225769      3.592121      8.452646
  H      -5.243222      0.045220      7.808474
  H      -5.281381      1.708962      8.409311
  H      -3.028998      0.235248      6.953494
  H      -2.945785      1.001553      8.566562
  C      -2.640154      1.491554      2.788392
  C      -3.250637      0.108919      2.451594
  C      -4.503412      0.174689      1.608175
  N      -4.647991      1.228701      0.808305
  C      -5.755240      1.283981      0.032775
  N      -6.735195      0.401502     -0.044264
  C      -6.598883     -0.709652      0.742310
  C      -7.603658     -1.705758      0.702577
  C      -7.489832     -2.842715      1.478789
  C      -6.370038     -3.025765      2.318395
  C      -5.377684     -2.065098      2.383483
  C      -5.468085     -0.882467      1.605513
  C      -4.573775      5.708177      5.102770
  C      -3.550711      6.503805      4.255139
  C      -3.185177      5.795976      2.981639
  N      -4.137472      5.760322      2.049104
  C      -3.846853      5.142310      0.879781
  N      -2.707126      4.574816      0.525567
  C      -1.720918      4.579021      1.470924
  C      -0.482517      3.958741      1.173396
  C       0.523966      3.922496      2.118324
  C       0.334314      4.509890      3.390141
  C      -0.858888      5.131782      3.702586
  C      -1.915759      5.180939      2.757785
  C      -6.758885      1.065687      5.981031
  C      -6.766036     -0.070248      4.911024
  C      -7.954160     -0.002948      4.008257
  N      -8.003295      1.086192      3.219961
  C      -9.045822      1.202168      2.368274
  N     -10.057202      0.365206      2.216301
  C     -10.045103     -0.745890      3.019725
  C     -11.090177     -1.689349      2.901807
  C     -11.099729     -2.829756      3.689088
  C     -10.067161     -3.060853      4.621114
  C      -9.029962     -2.154026      4.756870
  C      -8.990417     -0.978997      3.963818
  H      -3.154687      2.242064      2.178181
  H      -1.578147      1.513697      2.492565
  H      -3.455015     -0.436468      3.384119
  H      -2.516009     -0.502236      1.898264
  H      -5.840943      2.173092     -0.601183
  H      -8.465275     -1.536498      0.055798
  H      -8.275867     -3.599353      1.456707
  H      -6.293976     -3.928927      2.926234
  H      -4.518480     -2.218653      3.037316
  H      -5.411784      5.430825      4.450320
  H      -4.962658      6.384592      5.888029
  H      -4.037464      7.450877      3.976412
  H      -2.666883      6.754950      4.855563
  H      -4.655721      5.124227      0.142178
  H      -0.364029      3.506692      0.187706
  H       1.473983      3.438324      1.884944
  H       1.140042      4.477667      4.125808
  H      -0.988136      5.584905      4.685505
  H      -7.264695      0.712373      6.895979
  H      -7.346265      1.905132      5.584191
  H      -5.878718      0.105537      4.285084
  H      -6.653698     -1.053781      5.382660
  H      -9.035326      2.088830      1.726594
  H     -11.878353     -1.489144      2.174344
  H     -11.910594     -3.553683      3.589880
  H     -10.086012     -3.962014      5.236634
  H      -8.235258     -2.346351      5.478348
  N      -5.566547      2.639942      3.814447
  H      -6.421376      2.254388      3.346876
88
Coordinates from ORCA-job orca E -6085.862981095340
  N      -2.750211      1.866059      4.168406
  Mo     -4.339358      2.664132      5.032813
  N      -5.415247      1.514800      6.286247
  C      -4.890174      1.059188      7.561781
  C      -3.371602      1.083522      7.521660
  N      -2.924897      2.322078      6.851422
  C      -1.568853      2.188489      6.270229
  C      -1.642426      1.380715      4.982621
  C      -3.072938      3.520331      7.710034
  C      -3.173109      4.762966      6.836959
  N      -4.062778      4.507414      5.709870
  H      -0.690147      1.508196      4.436127
  H      -1.735445      0.295989      5.196097
  H      -1.211498      3.198631      6.028271
  H      -0.871593      1.738664      7.000194
  H      -3.558843      5.599944      7.449519
  H      -2.165548      5.072306      6.496265
  H      -4.008009      3.399679      8.272820
  H      -2.239945      3.595414      8.432426
  H      -5.222606      0.027667      7.776915
  H      -5.268912      1.683727      8.397931
  H      -3.015724      0.241303      6.912431
  H      -2.927451      0.996910      8.530017
  C      -2.666004      1.499720      2.757860
  C      -3.276197      0.116212      2.426417
  C      -4.533915      0.180941      1.590144
  N      -4.687504      1.239078      0.797668
  C      -5.799235      1.294458      0.028247
  N      -6.775800      0.408431     -0.048982
  C      -6.630718     -0.706821      0.730437
  C      -7.631894     -1.706459      0.689846
  C      -7.509778     -2.847750      1.458411
  C      -6.384577     -3.031508      2.290695
  C      -5.395484     -2.067462      2.356331
  C      -5.494561     -0.880276      1.586451
  C      -4.578124      5.712222      5.072508
  C      -3.539209      6.507794      4.244372
  C      -3.142179      5.795379      2.982856
  N      -4.074344      5.747079      2.030554
  C      -3.753903      5.124986      0.871026
  N      -2.602460      4.563899      0.545030
  C      -1.636701      4.581270      1.511132
  C      -0.387592      3.968478      1.244311
  C       0.598361      3.944503      2.211160
  C       0.377741      4.539404      3.474449
  C      -0.826043      5.155691      3.756660
  C      -1.863355      5.189825      2.789409
  C      -6.763033      1.063170      5.979399
  C      -6.776284     -0.072633      4.910124
  C      -7.975664     -0.013286      4.021570
  N      -8.040748      1.074196      3.232430
  C      -9.094041      1.181725      2.392732
  N     -10.100935      0.337103      2.252523
  C     -10.072280     -0.772566      3.057551
  C     -11.111600     -1.723785      2.952262
  C     -11.104629     -2.862718      3.741829
  C     -10.060730     -3.084256      4.663498
  C      -9.028641     -2.169807      4.786466
  C      -9.005782     -0.996225      3.990631
  H      -3.184481      2.248502      2.149216
  H      -1.605673      1.523075      2.456343
  H      -3.474854     -0.429076      3.360310
  H      -2.543998     -0.494447      1.869379
  H      -5.891745      2.186898     -0.600039
  H      -8.497448     -1.536446      0.048542
  H      -8.293308     -3.607005      1.435971
  H      -6.301551     -3.938274      2.892260
  H      -4.531962     -2.222323      3.004176
  H      -5.403165      5.433658      4.404349
  H      -4.983288      6.387356      5.850504
  H      -4.021891      7.452949      3.952240
  H      -2.669541      6.763771      4.863062
  H      -4.546410      5.096723      0.116237
  H      -0.244364      3.511160      0.264327
  H       1.556467      3.465578      2.001133
  H       1.167708      4.518600      4.227445
  H      -0.979154      5.615578      4.732919
  H      -7.261196      0.709330      6.898334
  H      -7.354270      1.901992      5.587215
  H      -5.897406      0.106607      4.273519
  H      -6.652938     -1.055297      5.381134
  H      -9.097839      2.068064      1.750554
  H     -11.908716     -1.530718      2.232649
  H     -11.910989     -3.592888      3.652377
  H     -10.066505     -3.984220      5.281045
  H      -8.224967     -2.355252      5.499778
  N      -5.589965      2.641720      3.803993
  H      -6.444852      2.254966      3.340234
88
Coordinates from ORCA-job orca E -6085.862793246254
  N      -2.763913      1.891436      4.129404
  Mo     -4.352415      2.672255      5.010379
  N      -5.406583      1.508221      6.267500
  C      -4.864171      1.040421      7.531454
  C      -3.346765      1.086153      7.479057
  N      -2.921951      2.336269      6.816477
  C      -1.568772      2.226431      6.223251
  C      -1.640552      1.422443      4.932691
  C      -3.084699      3.525624      7.684318
  C      -3.200306      4.773834      6.821378
  N      -4.081938      4.515040      5.687855
  H      -0.695992      1.567580      4.377401
  H      -1.713935      0.335674      5.143187
  H      -1.228999      3.243018      5.983175
  H      -0.858097      1.784220      6.944973
  H      -3.599986      5.600810      7.438301
  H      -2.196264      5.098909      6.485642
  H      -4.018105      3.388552      8.246235
  H      -2.253027      3.605310      8.407755
  H      -5.179973      0.000822      7.732783
  H      -5.245553      1.646163      8.380036
  H      -2.982991      0.254492      6.860296
  H      -2.894012      0.996562      8.483459
  C      -2.691787      1.519281      2.719003
  C      -3.311154      0.138197      2.398704
  C      -4.581248      0.208684      1.580880
  N      -4.741428      1.267345      0.790860
  C      -5.865450      1.330077      0.039550
  N      -6.849271      0.451041     -0.020275
  C      -6.698840     -0.664458      0.758201
  C      -7.708302     -1.656204      0.735963
  C      -7.582523     -2.797165      1.504622
  C      -6.445481     -2.987527      2.319234
  C      -5.447846     -2.031146      2.366359
  C      -5.549745     -0.845417      1.594964
  C      -4.589337      5.717566      5.039343
  C      -3.536798      6.507804      4.223712
  C      -3.108013      5.779367      2.981910
  N      -4.018985      5.708394      2.010404
  C      -3.669853      5.065915      0.870196
  N      -2.508767      4.503883      0.581178
  C      -1.564867      4.544334      1.567958
  C      -0.308061      3.930716      1.341898
  C       0.655116      3.927234      2.331895
  C       0.404654      4.547150      3.577391
  C      -0.806720      5.166274      3.819175
  C      -1.822295      5.176996      2.828233
  C      -6.751948      1.043830      5.967762
  C      -6.758995     -0.088754      4.895948
  C      -7.962760     -0.039537      4.012418
  N      -8.038733      1.045984      3.222208
  C      -9.096703      1.144038      2.387048
  N     -10.097190      0.290880      2.250852
  C     -10.057171     -0.817048      3.057712
  C     -11.091121     -1.775024      2.960040
  C     -11.074631     -2.910177      3.754851
  C     -10.025350     -3.121855      4.672798
  C      -8.997973     -2.201124      4.787720
  C      -8.985557     -1.030400      3.987368
  H      -3.213840      2.267577      2.112993
  H      -1.634170      1.539128      2.408013
  H      -3.499235     -0.404655      3.336340
  H      -2.589918     -0.477241      1.832730
  H      -5.961904      2.222805     -0.587670
  H      -8.582518     -1.480633      0.108061
  H      -8.371755     -3.550702      1.495343
  H      -6.359558     -3.893722      2.921264
  H      -4.575168     -2.191751      3.000510
  H      -5.402430      5.434537      4.358684
  H      -5.008925      6.394697      5.807778
  H      -4.016167      7.447719      3.909871
  H      -2.681417      6.775011      4.857399
  H      -4.445567      5.017874      0.099188
  H      -0.140690      3.454894      0.374614
  H       1.618785      3.446761      2.153144
  H       1.177146      4.544132      4.348600
  H      -0.982924      5.647088      4.781190
  H      -7.242282      0.683661      6.888398
  H      -7.352399      1.878371      5.580440
  H      -5.885545      0.100171      4.254887
  H      -6.622729     -1.071217      5.364183
  H      -9.111339      2.030398      1.745003
  H     -11.892596     -1.589151      2.243395
  H     -11.877798     -3.644805      3.672943
  H     -10.023605     -4.018738      5.294841
  H      -8.191015     -2.378787      5.499275
  N      -5.613551      2.645774      3.792679
  H      -6.466209      2.260122      3.329084
88
Coordinates from ORCA-job orca E -6085.862971959029
  N      -2.752542      1.883888      4.148774
  Mo     -4.342688      2.668586      5.025352
  N      -5.403337      1.505512      6.277501
  C      -4.865539      1.038330      7.543667
  C      -3.347660      1.080703      7.496354
  N      -2.917395      2.329490      6.834282
  C      -1.562701      2.215420      6.245468
  C      -1.633570      1.411080      4.955649
  C      -3.078094      3.519770      7.700959
  C      -3.189922      4.768664      6.838453
  N      -4.071682      4.511133      5.704930
  H      -0.686720      1.550982      4.403114
  H      -1.712976      0.324998      5.167694
  H      -1.219376      3.230799      6.005695
  H      -0.855682      1.771706      6.969732
  H      -3.587561      5.596660      7.455170
  H      -2.184856      5.090865      6.503134
  H      -4.012555      3.385278      8.261732
  H      -2.247332      3.597648      8.425660
  H      -5.184640     -0.000022      7.746343
  H      -5.247693      1.646749      8.390018
  H      -2.983412      0.247335      6.880190
  H      -2.899066      0.991023      8.502621
  C      -2.675594      1.513088      2.738545
  C      -3.283979      0.126951      2.417445
  C      -4.554154      0.181914      1.597529
  N      -4.725552      1.236124      0.803890
  C      -5.847673      1.282006      0.048485
  N      -6.818345      0.388561     -0.013879
  C      -6.654302     -0.723820      0.766315
  C      -7.647658     -1.731644      0.739906
  C      -7.508033     -2.869344      1.511256
  C      -6.372701     -3.040465      2.332427
  C      -5.390611     -2.068276      2.383257
  C      -5.507145     -0.885765      1.609284
  C      -4.587410      5.712921      5.062586
  C      -3.548013      6.505759      4.232405
  C      -3.138663      5.782884      2.980797
  N      -4.063319      5.720600      2.021753
  C      -3.733078      5.082629      0.873536
  N      -2.578470      4.518049      0.564736
  C      -1.620547      4.549612      1.538086
  C      -0.369798      3.931960      1.290387
  C       0.608204      3.920863      2.265564
  C       0.378805      4.536275      3.517214
  C      -0.826836      5.157762      3.780396
  C      -1.857183      5.176801      2.805222
  C      -6.751719      1.050903      5.976361
  C      -6.768858     -0.063976      4.886458
  C      -7.976975      0.006534      4.010471
  N      -8.056450      1.111181      3.247731
  C      -9.120928      1.232311      2.424177
  N     -10.123654      0.384322      2.273708
  C     -10.079304     -0.743814      3.051551
  C     -11.114402     -1.698650      2.935571
  C     -11.093852     -2.853343      3.701267
  C     -10.039889     -3.088365      4.608140
  C      -9.011303     -2.171408      4.740427
  C      -9.002261     -0.981465      3.968839
  H      -3.201857      2.258103      2.131579
  H      -1.617434      1.540192      2.429929
  H      -3.466898     -0.417514      3.355218
  H      -2.556639     -0.482334      1.852586
  H      -5.954479      2.172549     -0.580151
  H      -8.521118     -1.570758      0.107088
  H      -8.285406     -3.635170      1.498992
  H      -6.276101     -3.943871      2.936974
  H      -4.519166     -2.213645      3.022845
  H      -5.409187      5.429353      4.392614
  H      -4.997220      6.390111      5.836332
  H      -4.033615      7.445567      3.928037
  H      -2.683023      6.772844      4.853145
  H      -4.519778      5.041604      0.113394
  H      -0.218649      3.460604      0.318265
  H       1.567404      3.437937      2.070216
  H       1.162994      4.526635      4.276446
  H      -0.986534      5.635611      4.746664
  H      -7.240818      0.680160      6.893409
  H      -7.349622      1.893863      5.603168
  H      -5.898960      0.134542      4.243452
  H      -6.632767     -1.054850      5.336536
  H      -9.139290      2.134849      1.805269
  H     -11.919775     -1.494492      2.228345
  H     -11.897389     -3.585697      3.604873
  H     -10.035322     -4.000469      5.207616
  H      -8.200537     -2.367263      5.442753
  N      -5.600876      2.646068      3.804518
  H      -6.452747      2.267916      3.333826
88
Coordinates from ORCA-job orca E -6085.862380871638
  N      -2.752039      1.813762      4.201052
  Mo     -4.330556      2.654469      5.048443
  N      -5.442438      1.535199      6.298360
  C      -4.936869      1.086602      7.584290
  C      -3.417656      1.075205      7.556568
  N      -2.935591      2.294880      6.876690
  C      -1.578906      2.121533      6.307381
  C      -1.663492      1.305352      5.026545
  C      -3.057220      3.502878      7.724734
  C      -3.130077      4.743365      6.846588
  N      -4.021040      4.497170      5.719238
  H      -0.704488      1.402163      4.486112
  H      -1.788438      0.225678      5.249720
  H      -1.195364      3.120271      6.059450
  H      -0.899152      1.661665      7.047298
  H      -3.502168      5.589883      7.454198
  H      -2.115997      5.032315      6.507003
  H      -3.995903      3.407396      8.286333
  H      -2.225282      3.564218      8.449770
  H      -5.293044      0.065412      7.810825
  H      -5.308614      1.730132      8.409156
  H      -3.076215      0.217200      6.961232
  H      -2.984987      0.989453      8.570052
  C      -2.662648      1.447890      2.791130
  C      -3.293056      0.074466      2.451646
  C      -4.541911      0.152662      1.601243
  N      -4.675248      1.210635      0.804691
  C      -5.774694      1.273881      0.018285
  N      -6.754009      0.392695     -0.076498
  C      -6.626185     -0.724897      0.702603
  C      -7.627929     -1.722822      0.639308
  C      -7.522873     -2.866450      1.407218
  C      -6.414609     -3.054221      2.260988
  C      -5.425673     -2.091767      2.348786
  C      -5.507465     -0.903002      1.579953
  C      -4.541809      5.705595      5.094498
  C      -3.519972      6.516457      4.258254
  C      -3.129471      5.833524      2.978503
  N      -4.067438      5.802730      2.031410
  C      -3.747999      5.220272      0.851422
  N      -2.590297      4.690383      0.497446
  C      -1.617324      4.691955      1.455787
  C      -0.361029      4.108497      1.157884
  C       0.635095      4.072803      2.113542
  C       0.416868      4.624728      3.396433
  C      -0.795374      5.207872      3.710221
  C      -1.843025      5.253449      2.755394
  C      -6.789182      1.088945      5.979360
  C      -6.797500     -0.072286      4.936718
  C      -7.984724     -0.029829      4.031336
  N      -8.030642      1.033294      3.208429
  C      -9.069567      1.121216      2.349085
  N     -10.076351      0.275985      2.214659
  C     -10.065774     -0.810512      3.050697
  C     -11.102024     -1.765607      2.948054
  C     -11.112104     -2.881737      3.768936
  C     -10.091266     -3.074984      4.722261
  C      -9.061876     -2.157220      4.842369
  C      -9.019453     -1.008689      4.011626
  H      -3.164921      2.206476      2.179764
  H      -1.599688      1.455130      2.498343
  H      -3.505914     -0.470767      3.382554
  H      -2.564902     -0.545573      1.899604
  H      -5.852120      2.167706     -0.610164
  H      -8.480301     -1.549111     -0.018462
  H      -8.307985     -3.623643      1.367771
  H      -6.345372     -3.962012      2.862768
  H      -4.575961     -2.248948      3.014287
  H      -5.377745      5.433178      4.437270
  H      -4.933750      6.376721      5.882950
  H      -4.018475      7.458489      3.982877
  H      -2.644987      6.777551      4.867816
  H      -4.546537      5.201940      0.102856
  H      -0.219560      3.686982      0.161675
  H       1.599796      3.618906      1.879423
  H       1.215415      4.594199      4.139987
  H      -0.946302      5.636486      4.700634
  H      -7.303962      0.759972      6.898287
  H      -7.367856      1.923863      5.560229
  H      -5.911309      0.090247      4.305758
  H      -6.682672     -1.043523      5.432594
  H      -9.059643      1.989381      1.682738
  H     -11.881836     -1.594172      2.204389
  H     -11.913752     -3.616786      3.679139
  H     -10.111260     -3.956743      5.365289
  H      -8.274726     -2.321974      5.578695
  N      -5.575244      2.653904      3.812464
  H      -6.437817      2.288727      3.342022
88
Coordinates from ORCA-job orca E -6085.862911285580
  N      -2.756878      1.875084      4.170641
  Mo     -4.346001      2.672879      5.040245
  N      -5.419358      1.523846      6.295293
  C      -4.889791      1.071999      7.570344
  C      -3.371146      1.099344      7.526931
  N      -2.927837      2.336311      6.851935
  C      -1.572076      2.202176      6.268451
  C      -1.646948      1.391943      4.982290
  C      -3.076098      3.535441      7.708298
  C      -3.178109      4.779407      6.837556
  N      -4.064884      4.520093      5.708941
  H      -0.696338      1.518962      4.433113
  H      -1.740229      0.307685      5.198352
  H      -1.216704      3.212124      6.022973
  H      -0.873171      1.755629      6.998559
  H      -3.565162      5.615979      7.449206
  H      -2.170323      5.089295      6.497838
  H      -4.011195      3.413902      8.271132
  H      -2.243966      3.611465      8.431632
  H      -5.218583      0.039887      7.788386
  H      -5.268925      1.696917      8.406034
  H      -3.013657      0.255336      6.921474
  H      -2.926209      1.016705      8.535414
  C      -2.673940      1.520041      2.757347
  C      -3.289767      0.142688      2.412251
  C      -4.546548      0.220569      1.573200
  N      -4.695261      1.289073      0.794172
  C      -5.804695      1.358221      0.022619
  N      -6.781753      0.474643     -0.071038
  C      -6.639035     -0.652917      0.691085
  C      -7.638189     -1.653259      0.627872
  C      -7.519287     -2.806505      1.379305
  C      -6.400203     -3.000824      2.217273
  C      -5.413081     -2.036326      2.304278
  C      -5.508087     -0.838725      1.550791
  C      -4.575406      5.719515      5.060855
  C      -3.537512      6.501169      4.218439
  C      -3.133743      5.771774      2.969060
  N      -4.058837      5.711154      2.010559
  C      -3.732318      5.067703      0.864426
  N      -2.580750      4.496812      0.556393
  C      -1.621927      4.527366      1.529000
  C      -0.374673      3.902744      1.281296
  C       0.604302      3.889429      2.255485
  C       0.379282      4.510606      3.504988
  C      -0.823307      5.138039      3.768010
  C      -1.854693      5.159177      2.794595
  C      -6.764788      1.063331      5.990908
  C      -6.773670     -0.078000      4.927694
  C      -7.974367     -0.032411      4.039711
  N      -8.044263      1.045021      3.237744
  C      -9.099413      1.137944      2.398791
  N     -10.100514      0.285388      2.266154
  C     -10.064853     -0.815829      3.081503
  C     -11.096497     -1.776740      2.983295
  C     -11.083326     -2.905437      3.786517
  C     -10.041959     -3.107672      4.715534
  C      -9.016937     -2.184559      4.830991
  C      -8.999569     -1.021514      4.019528
  H      -3.194272      2.274760      2.156890
  H      -1.614197      1.545567      2.454475
  H      -3.489990     -0.412331      3.340060
  H      -2.560269     -0.465554      1.848973
  H      -5.894017      2.260463     -0.591837
  H      -8.499123     -1.474159     -0.017026
  H      -8.301273     -3.566556      1.338831
  H      -6.320053     -3.916053      2.806121
  H      -4.554279     -2.199224      2.956429
  H      -5.404673      5.437492      4.399515
  H      -4.971944      6.407629      5.832026
  H      -4.022394      7.439134      3.907141
  H      -2.669154      6.771632      4.833186
  H      -4.519452      5.027774      0.104735
  H      -0.227478      3.428547      0.309996
  H       1.560664      3.400529      2.061413
  H       1.164932      4.499173      4.262597
  H      -0.977933      5.622828      4.731749
  H      -7.262181      0.713662      6.911645
  H      -7.359203      1.897899      5.593601
  H      -5.899828      0.107946      4.286068
  H      -6.638693     -1.056609      5.403438
  H      -9.110587      2.018871      1.749498
  H     -11.892506     -1.598546      2.258764
  H     -11.883019     -3.643424      3.702435
  H     -10.043955     -3.999267      5.345024
  H      -8.215279     -2.354443      5.550216
  N      -5.602210      2.650696      3.817622
  H      -6.457919      2.276186      3.349016
88
Coordinates from ORCA-job orca E -6085.862254659605
  N      -2.721083      1.862889      4.120425
  Mo     -4.324097      2.628594      4.988685
  N      -5.375000      1.447846      6.230127
  C      -4.837479      0.975631      7.494879
  C      -3.320455      1.042480      7.458530
  N      -2.902965      2.301540      6.806381
  C      -1.544716      2.209139      6.223612
  C      -1.599826      1.404236      4.933944
  C      -3.086370      3.486023      7.676486
  C      -3.212765      4.736503      6.817598
  N      -4.081736      4.469585      5.675977
  H      -0.652419      1.554194      4.385062
  H      -1.667378      0.317728      5.147734
  H      -1.214942      3.230095      5.987851
  H      -0.833912      1.774057      6.949782
  H      -3.632119      5.553387      7.434804
  H      -2.211847      5.079224      6.489788
  H      -4.021732      3.335659      8.231821
  H      -2.261254      3.573441      8.406669
  H      -5.141988     -0.069536      7.685137
  H      -5.234249      1.569713      8.344567
  H      -2.937549      0.217887      6.841824
  H      -2.878534      0.954679      8.467966
  C      -2.635249      1.475840      2.714632
  C      -3.248508      0.088987      2.416406
  C      -4.525723      0.136871      1.609629
  N      -4.697407      1.172218      0.792243
  C      -5.827874      1.208382      0.047870
  N      -6.808002      0.323328      0.022025
  C      -6.647806     -0.766797      0.834201
  C      -7.654392     -1.761562      0.852772
  C      -7.518920     -2.876119      1.657959
  C      -6.376845     -3.034556      2.472384
  C      -5.381587     -2.074670      2.479098
  C      -5.491497     -0.918084      1.666264
  C      -4.627961      5.665526      5.045579
  C      -3.603815      6.499956      4.238359
  C      -3.160406      5.803228      2.984095
  N      -4.069902      5.732261      2.010976
  C      -3.706991      5.121344      0.857918
  N      -2.533276      4.592247      0.557440
  C      -1.591088      4.631257      1.545815
  C      -0.320949      4.049798      1.308923
  C       0.640918      4.046073      2.300221
  C       0.375070      4.630722      3.559505
  C      -0.849676      5.217897      3.812755
  C      -1.863163      5.230243      2.819291
  C      -6.726068      1.001384      5.927600
  C      -6.757217     -0.088690      4.814387
  C      -7.977788      0.009523      3.958111
  N      -8.058363      1.131155      3.221377
  C      -9.140036      1.284739      2.425908
  N     -10.162094      0.457848      2.285804
  C     -10.120381     -0.683591      3.044743
  C     -11.186933     -1.606218      2.955701
  C     -11.177953     -2.766098      3.714110
  C     -10.099462     -3.041770      4.580123
  C      -9.039371     -2.157498      4.684343
  C      -9.021769     -0.959317      3.925634
  H      -3.154015      2.215122      2.094541
  H      -1.575035      1.493587      2.412377
  H      -3.426048     -0.439885      3.364261
  H      -2.528713     -0.532488      1.854965
  H      -5.933133      2.082752     -0.603355
  H      -8.533187     -1.610522      0.224796
  H      -8.302721     -3.634710      1.674116
  H      -6.284420     -3.919443      3.104507
  H      -4.504644     -2.210999      3.113136
  H      -5.434122      5.367758      4.362838
  H      -5.067224      6.317158      5.824863
  H      -4.114082      7.429328      3.942372
  H      -2.753895      6.784022      4.872375
  H      -4.482121      5.071438      0.086228
  H      -0.141299      3.599078      0.331836
  H       1.615226      3.591274      2.111789
  H       1.145690      4.626179      4.332653
  H      -1.039966      5.670028      4.786051
  H      -7.211815      0.615309      6.840349
  H      -7.322277      1.853874      5.574618
  H      -5.894193      0.118513      4.164659
  H      -6.621619     -1.090308      5.241340
  H      -9.157799      2.198716      1.823490
  H     -12.010792     -1.369225      2.280615
  H     -12.011192     -3.468733      3.646957
  H     -10.103430     -3.957319      5.174453
  H      -8.214148     -2.382541      5.360849
  N      -5.575294      2.592672      3.760367
  H      -6.410285      2.217233      3.266380
88
Coordinates from ORCA-job orca E -6085.863054295311
  N      -2.754940      1.866932      4.153148
  Mo     -4.341824      2.665406      5.023896
  N      -5.413328      1.513663      6.277175
  C      -4.881059      1.047727      7.546253
  C      -3.362709      1.081506      7.502981
  N      -2.922699      2.324324      6.836241
  C      -1.567684      2.198860      6.250802
  C      -1.640675      1.389839      4.964084
  C      -3.076656      3.518702      7.698319
  C      -3.180894      4.766020      6.832457
  N      -4.060428      4.508682      5.697566
  H      -0.691686      1.521936      4.413370
  H      -1.727247      0.305018      5.180114
  H      -1.217690      3.211186      6.007648
  H      -0.865041      1.753863      6.978568
  H      -3.578261      5.596198      7.446483
  H      -2.173939      5.084992      6.499217
  H      -4.012376      3.391702      8.258800
  H      -2.246394      3.594058      8.423963
  H      -5.205644      0.011480      7.751007
  H      -5.262608      1.660319      8.389838
  H      -3.001402      0.242802      6.892297
  H      -2.917655      0.994032      8.510997
  C      -2.674592      1.497760      2.742468
  C      -3.292723      0.117764      2.413433
  C      -4.560827      0.185060      1.591816
  N      -4.727507      1.247924      0.808743
  C      -5.848833      1.305332      0.052880
  N      -6.822518      0.415930     -0.019643
  C      -6.663249     -0.704999      0.749153
  C      -7.660249     -1.708855      0.711479
  C      -7.524783     -2.855582      1.470000
  C      -6.389819     -3.040253      2.288730
  C      -5.404278     -2.072191      2.350541
  C      -5.517034     -0.880034      1.590801
  C      -4.578604      5.710525      5.057234
  C      -3.541945      6.510282      4.230339
  C      -3.124658      5.794191      2.977651
  N      -4.045032      5.731995      2.014578
  C      -3.706881      5.101948      0.864366
  N      -2.548117      4.545259      0.557097
  C      -1.594366      4.576536      1.534521
  C      -0.339791      3.965920      1.288754
  C       0.634670      3.955291      2.267511
  C       0.397127      4.563121      3.521311
  C      -0.812654      5.176960      3.782966
  C      -1.839366      5.195671      2.804025
  C      -6.762065      1.061904      5.973732
  C      -6.777278     -0.066841      4.898307
  C      -7.982899     -0.009807      4.017741
  N      -8.057545      1.078332      3.231172
  C      -9.116732      1.181415      2.398331
  N     -10.118206      0.330079      2.259180
  C     -10.078934     -0.781001      3.061467
  C     -11.112220     -1.739373      2.958162
  C     -11.095872     -2.877658      3.748102
  C     -10.048222     -3.092251      4.667320
  C      -9.021186     -2.171881      4.787014
  C      -9.007954     -0.998491      3.990641
  H      -3.190857      2.249044      2.134368
  H      -1.614647      1.516260      2.439584
  H      -3.480131     -0.431151      3.347654
  H      -2.569162     -0.493065      1.845257
  H      -5.952323      2.202874     -0.566323
  H      -8.533132     -1.537674      0.080508
  H      -8.305015     -3.618317      1.448815
  H      -6.296423     -3.950758      2.883099
  H      -4.533677     -2.227857      2.988705
  H      -5.399551      5.426639      4.386325
  H      -4.990059      6.385368      5.832243
  H      -4.033854      7.446972      3.926380
  H      -2.680324      6.782858      4.853593
  H      -4.490443      5.060552      0.100956
  H      -0.182479      3.500568      0.314700
  H       1.597150      3.478379      2.073469
  H       1.178579      4.553809      4.283377
  H      -0.978476      5.649182      4.751047
  H      -7.257134      0.703838      6.892722
  H      -7.354545      1.902702      5.587410
  H      -5.905818      0.123551      4.255056
  H      -6.642163     -1.051442      5.362139
  H      -9.130834      2.070077      1.759434
  H     -11.912606     -1.551100      2.240915
  H     -11.897780     -3.613004      3.661523
  H     -10.046836     -3.991586      5.285830
  H      -8.214700     -2.352334      5.498388
  N      -5.598213      2.646982      3.800784
  H      -6.450017      2.278117      3.323165
88
Coordinates from ORCA-job orca E -6085.863041293068
  N      -2.751023      1.868284      4.156740
  Mo     -4.340988      2.662441      5.027317
  N      -5.411243      1.508985      6.280380
  C      -4.877501      1.045741      7.549764
  C      -3.359078      1.082285      7.505866
  N      -2.922282      2.325728      6.838429
  C      -1.566308      2.202678      6.254183
  C      -1.636784      1.392878      4.967826
  C      -3.078673      3.519871      7.700296
  C      -3.185778      4.767586      6.835213
  N      -4.064312      4.507719      5.700331
  H      -0.687596      1.526684      4.417904
  H      -1.721905      0.307924      5.183865
  H      -1.218460      3.215528      6.010061
  H      -0.863554      1.759873      6.983025
  H      -3.584343      5.596907      7.449517
  H      -2.179211      5.088613      6.502618
  H      -4.014156      3.390617      8.260692
  H      -2.248598      3.596962      8.425946
  H      -5.200147      0.009306      7.756528
  H      -5.259600      1.659076      8.392596
  H      -2.996642      0.244073      6.895210
  H      -2.913441      0.995928      8.513720
  C      -2.669364      1.502618      2.745747
  C      -3.291205      0.125180      2.413414
  C      -4.549469      0.197888      1.576560
  N      -4.692177      1.251500      0.776344
  C      -5.800397      1.310304      0.001824
  N      -6.781765      0.429863     -0.075234
  C      -6.646823     -0.681818      0.711327
  C      -7.652954     -1.676345      0.670180
  C      -7.543212     -2.812378      1.448730
  C      -6.426117     -2.995166      2.291976
  C      -5.431621     -2.036497      2.356669
  C      -5.517507     -0.855987      1.575649
  C      -4.582880      5.706888      5.056788
  C      -3.549279      6.503372      4.222841
  C      -3.130589      5.780926      2.974306
  N      -4.050878      5.710403      2.011780
  C      -3.711630      5.073426      0.865770
  N      -2.551440      4.518191      0.561372
  C      -1.596933      4.559508      1.537769
  C      -0.340426      3.952095      1.294082
  C       0.635276      3.951199      2.271678
  C       0.397308      4.567471      3.521209
  C      -0.814599      5.178225      3.780551
  C      -1.843001      5.185900      2.803543
  C      -6.758791      1.053153      5.977818
  C      -6.774676     -0.077969      4.903994
  C      -7.982721     -0.023300      4.026573
  N      -8.062173      1.065696      3.241553
  C      -9.125767      1.169572      2.414636
  N     -10.127840      0.318323      2.280345
  C     -10.083420     -0.794090      3.080271
  C     -11.117069     -1.752671      2.981297
  C     -11.095821     -2.892067      3.769254
  C     -10.043301     -3.107808      4.682600
  C      -9.016109     -2.187104      4.798428
  C      -9.007464     -1.012792      4.003270
  H      -3.184452      2.255390      2.138419
  H      -1.609029      1.519638      2.444280
  H      -3.491450     -0.420613      3.346799
  H      -2.565182     -0.490998      1.854204
  H      -5.884083      2.199884     -0.631686
  H      -8.512332     -1.506030      0.020771
  H      -8.330700     -3.567465      1.424954
  H      -6.353076     -3.896976      2.902174
  H      -4.574544     -2.190567      3.013305
  H      -5.406381      5.420905      4.389939
  H      -4.990041      6.386374      5.830073
  H      -4.044633      7.435912      3.911736
  H      -2.687888      6.783566      4.843115
  H      -4.495462      5.024456      0.103105
  H      -0.182972      3.481294      0.322696
  H       1.599137      3.476197      2.079983
  H       1.180325      4.566517      4.281692
  H      -0.979584      5.658774      4.744626
  H      -7.252751      0.696243      6.897738
  H      -7.353208      1.892215      5.590484
  H      -5.905674      0.114219      4.257679
  H      -6.636298     -1.061514      5.368756
  H      -9.143958      2.059573      1.777811
  H     -11.921462     -1.563747      2.268771
  H     -11.897840     -3.627685      3.685725
  H     -10.038446     -4.007972      5.299828
  H      -8.205973     -2.367803      5.505470
  N      -5.597385      2.639859      3.804371
  H      -6.449657      2.267674      3.328509
88
Coordinates from ORCA-job orca E -6085.863071402612
  N      -2.752251      1.871349      4.149351
  Mo     -4.341417      2.663247      5.023142
  N      -5.408324      1.507552      6.276709
  C      -4.871723      1.041379      7.543852
  C      -3.353400      1.080900      7.497639
  N      -2.919666      2.326364      6.831802
  C      -1.564416      2.207192      6.245128
  C      -1.635051      1.398514      4.958075
  C      -3.077327      3.518822      7.695777
  C      -3.187473      4.767686      6.832695
  N      -4.065729      4.507852      5.697605
  H      -0.687256      1.535356      4.406503
  H      -1.716672      0.313139      5.173359
  H      -1.219423      3.221165      6.001588
  H      -0.859280      1.765253      6.972235
  H      -3.588030      5.594953      7.448497
  H      -2.181782      5.091751      6.500269
  H      -4.011991      3.387033      8.256931
  H      -2.246656      3.596239      8.420719
  H      -5.192085      0.003688      7.747938
  H      -5.253661      1.651445      8.389105
  H      -2.990282      0.244433      6.884994
  H      -2.906105      0.993556      8.504673
  C      -2.673188      1.505369      2.738272
  C      -3.290230      0.125160      2.408763
  C      -4.557724      0.192318      1.585884
  N      -4.720103      1.251727      0.797188
  C      -5.839248      1.307766      0.038227
  N      -6.814270      0.419779     -0.033122
  C      -6.659352     -0.697613      0.741645
  C      -7.657524     -1.700335      0.705293
  C      -7.526828     -2.842916      1.470927
  C      -6.396174     -3.024180      2.296212
  C      -5.409553     -2.057176      2.356762
  C      -5.516715     -0.869917      1.588653
  C      -4.585798      5.707251      5.055426
  C      -3.552086      6.506141      4.223991
  C      -3.130639      5.785065      2.975635
  N      -4.047902      5.717840      2.009976
  C      -3.705915      5.082487      0.863849
  N      -2.545870      4.525212      0.562602
  C      -1.594770      4.562571      1.542464
  C      -0.339024      3.952128      1.302547
  C       0.633031      3.947065      2.283768
  C       0.392095      4.561935      3.533428
  C      -0.819061      5.175691      3.789191
  C      -1.843780      5.187703      2.808278
  C      -6.756377      1.052486      5.975405
  C      -6.773478     -0.076682      4.899771
  C      -7.979433     -0.016474      4.019856
  N      -8.051988      1.073100      3.234999
  C      -9.112681      1.181589      2.404936
  N     -10.117894      0.334550      2.267306
  C     -10.080467     -0.778303      3.066980
  C     -11.117999     -1.732322      2.964727
  C     -11.104031     -2.872033      3.752379
  C     -10.054894     -3.092727      4.668464
  C      -9.024043     -2.176536      4.787549
  C      -9.008097     -1.001834      3.993053
  H      -3.192932      2.256038      2.132348
  H      -1.613902      1.526406      2.433393
  H      -3.477563     -0.424183      3.342722
  H      -2.566335     -0.485151      1.840428
  H      -5.939230      2.202286     -0.585902
  H      -8.527414     -1.531435      0.069635
  H      -8.307982     -3.604660      1.450850
  H      -6.306720     -3.931167      2.896465
  H      -4.541964     -2.210147      2.999677
  H      -5.408137      5.421085      4.387210
  H      -4.994862      6.384851      5.829343
  H      -4.048076      7.438470      3.913279
  H      -2.692088      6.786600      4.846081
  H      -4.487068      5.036826      0.098255
  H      -0.179219      3.482282      0.331079
  H       1.596297      3.469741      2.094831
  H       1.172192      4.557658      4.296902
  H      -0.986550      5.654643      4.753670
  H      -7.249730      0.694534      6.895281
  H      -7.350585      1.892365      5.589605
  H      -5.902594      0.113966      4.255560
  H      -6.638955     -1.061517      5.363010
  H      -9.125412      2.071916      1.768391
  H     -11.919557     -1.539578      2.250021
  H     -11.909119     -3.604044      3.666454
  H     -10.055653     -3.993141      5.285357
  H      -8.216703     -2.361097      5.496797
  N      -5.599904      2.640674      3.802213
  H      -6.451680      2.269744      3.325449
88
Coordinates from ORCA-job orca E -6085.863073019423
  N      -2.754857      1.869988      4.147118
  Mo     -4.342474      2.665613      5.019719
  N      -5.411987      1.512956      6.273865
  C      -4.876148      1.043594      7.540196
  C      -3.357789      1.081613      7.494492
  N      -2.922407      2.326878      6.829359
  C      -1.567197      2.206531      6.243217
  C      -1.637937      1.397297      4.956485
  C      -3.079545      3.519358      7.693534
  C      -3.187536      4.768475      6.830378
  N      -4.063595      4.509715      5.693415
  H      -0.689911      1.533821      4.405175
  H      -1.719535      0.311958      5.172002
  H      -1.221391      3.220148      5.999419
  H      -0.862548      1.764265      6.970653
  H      -3.589551      5.595366      7.445857
  H      -2.181192      5.092986      6.500360
  H      -4.014816      3.388461      8.253843
  H      -2.249388      3.595774      8.419175
  H      -5.197585      0.005786      7.741989
  H      -5.257749      1.652279      8.386569
  H      -2.995481      0.245074      6.881432
  H      -2.910755      0.993294      8.501537
  C      -2.675545      1.502452      2.736313
  C      -3.294846      0.123117      2.407191
  C      -4.563122      0.191943      1.586037
  N      -4.726813      1.253067      0.799841
  C      -5.847454      1.310651      0.043194
  N      -6.822957      0.423134     -0.027877
  C      -6.667117     -0.695669      0.744609
  C      -7.666524     -1.697224      0.709558
  C      -7.535012     -2.841081      1.473087
  C      -6.401882     -3.025194      2.294332
  C      -5.413944     -2.059449      2.353534
  C      -5.522385     -0.870298      1.588386
  C      -4.580921      5.710235      5.050640
  C      -3.543909      6.509492      4.223624
  C      -3.119588      5.789414      2.975651
  N      -4.034781      5.723345      2.007948
  C      -3.690656      5.088664      0.862090
  N      -2.530645      4.529945      0.563455
  C      -1.581740      4.565902      1.545522
  C      -0.326196      3.953986      1.308487
  C       0.643840      3.948181      2.291733
  C       0.400852      4.563398      3.540825
  C      -0.810215      5.178397      3.793953
  C      -1.832873      5.191285      2.810826
  C      -6.760487      1.059548      5.972034
  C      -6.777717     -0.069744      4.896537
  C      -7.986894     -0.014090      4.020559
  N      -8.068321      1.076223      3.237479
  C      -9.132055      1.179554      2.410571
  N     -10.132382      0.326526      2.274347
  C     -10.085778     -0.787374      3.072152
  C     -11.116930     -1.748249      2.970308
  C     -11.092917     -2.889951      3.754927
  C     -10.039871     -3.105553      4.667722
  C      -9.015165     -2.182420      4.786410
  C      -9.009516     -1.005597      3.994990
  H      -3.192384      2.253972      2.128983
  H      -1.615829      1.520488      2.432726
  H      -3.481977     -0.426199      3.341170
  H      -2.572331     -0.487883      1.837816
  H      -5.948755      2.206567     -0.578729
  H      -8.538193     -1.526280      0.076865
  H      -8.317363     -3.601676      1.454547
  H      -6.311652     -3.933331      2.892758
  H      -4.544710     -2.214501      2.993664
  H      -5.401280      5.425260      4.379481
  H      -4.992277      6.387087      5.824014
  H      -4.038381      7.442596      3.912895
  H      -2.685743      6.788516      4.848865
  H      -4.469848      5.044905      0.094388
  H      -0.164770      3.483820      0.337436
  H       1.607046      3.469931      2.104815
  H       1.179276      4.558668      4.306009
  H      -0.979290      5.657121      4.758316
  H      -7.254038      0.701748      6.891933
  H      -7.353968      1.899774      5.586138
  H      -5.909080      0.122904      4.249946
  H      -6.639257     -1.054196      5.359491
  H      -9.151596      2.070297      1.774796
  H     -11.921520     -1.559421      2.257958
  H     -11.892876     -3.627534      3.668922
  H     -10.032507     -4.007707      5.282037
  H      -8.204296     -2.363402      5.492615
  N      -5.600177      2.644365      3.797984
  H      -6.451841      2.275034      3.319646
88
Coordinates from ORCA-job orca E -6085.863078639442
  N      -2.753938      1.867221      4.146306
  Mo     -4.341604      2.662227      5.019674
  N      -5.409996      1.509565      6.274642
  C      -4.872726      1.039593      7.540164
  C      -3.354449      1.079140      7.493479
  N      -2.920516      2.324917      6.828264
  C      -1.565450      2.205824      6.241504
  C      -1.635995      1.396002      4.955135
  C      -3.078294      3.517086      7.692732
  C      -3.188302      4.766510      6.830173
  N      -4.063738      4.506673      5.692979
  H      -0.688493      1.533390      4.403162
  H      -1.716265      0.310673      5.171191
  H      -1.221041      3.219759      5.997133
  H      -0.859954      1.764708      6.968823
  H      -3.592141      5.592184      7.446091
  H      -2.182571      5.093264      6.500495
  H      -4.013091      3.385115      8.253590
  H      -2.247873      3.594093      8.418009
  H      -5.192866      0.001232      7.741259
  H      -5.254438      1.647089      8.387334
  H      -2.991596      0.242994      6.880221
  H      -2.906818      0.991088      8.500291
  C      -2.674759      1.499936      2.735394
  C      -3.294942      0.121090      2.406194
  C      -4.563016      0.190357      1.584673
  N      -4.725033      1.250301      0.796532
  C      -5.844623      1.307379      0.038238
  N      -6.820357      0.420144     -0.033049
  C      -6.666154     -0.697550      0.741394
  C      -7.665602     -1.699043      0.705827
  C      -7.535742     -2.841765      1.471345
  C      -6.404420     -3.024626      2.295360
  C      -5.416383     -2.059016      2.354896
  C      -5.522951     -0.871240      1.587419
  C      -4.584224      5.706183      5.050898
  C      -3.550361      6.508162      4.222462
  C      -3.123231      5.788351      2.975335
  N      -4.038127      5.717361      2.007688
  C      -3.691595      5.082120      0.862854
  N      -2.529346      4.527577      0.565040
  C      -1.580591      4.568772      1.547021
  C      -0.322613      3.961472      1.310874
  C       0.647483      3.961081      2.294073
  C       0.402092      4.577328      3.542180
  C      -0.811475      5.187743      3.794445
  C      -1.834239      5.194926      2.811390
  C      -6.758502      1.055981      5.973629
  C      -6.776341     -0.074289      4.899240
  C      -7.983996     -0.016383      4.021421
  N      -8.060338      1.072739      3.236256
  C      -9.122604      1.178472      2.407796
  N     -10.125920      0.328897      2.271777
  C     -10.084547     -0.783651      3.071745
  C     -11.119689     -1.740376      2.970990
  C     -11.101588     -2.880127      3.758564
  C     -10.050478     -3.098026      4.673072
  C      -9.021917     -2.179047      4.790664
  C      -9.010300     -1.004187      3.996386
  H      -3.191041      2.251863      2.128047
  H      -1.614979      1.517277      2.431988
  H      -3.482283     -0.428263      3.340129
  H      -2.572786     -0.490267      1.836726
  H      -5.944599      2.202431     -0.585157
  H      -8.535895     -1.528992      0.070994
  H      -8.317995     -3.602425      1.452101
  H      -6.315502     -3.931835      2.895400
  H      -4.548446     -2.213217      2.997020
  H      -5.404847      5.419561      4.380773
  H      -4.996021      6.382219      5.824766
  H      -4.048942      7.438650      3.910455
  H      -2.693243      6.791776      4.847128
  H      -4.470776      5.033711      0.095408
  H      -0.159342      3.490602      0.340465
  H       1.612641      3.486506      2.107820
  H       1.180623      4.576974      4.307280
  H      -0.982370      5.667428      4.757982
  H      -7.252267      0.699492      6.893931
  H      -7.351575      1.896014      5.586691
  H      -5.906456      0.116110      4.253625
  H      -6.640551     -1.058612      5.363299
  H      -9.138054      2.068174      1.770420
  H     -11.922746     -1.549699      2.257400
  H     -11.904808     -3.614322      3.673692
  H     -10.047802     -3.998566      5.289797
  H      -8.212847     -2.361637      5.498509
  N      -5.600427      2.639504      3.798980
  H      -6.451537      2.270872      3.319927
88
Coordinates from ORCA-job orca E -6085.863083272111
  N      -2.754954      1.870161      4.138619
  Mo     -4.342515      2.662264      5.015156
  N      -5.408197      1.507907      6.270804
  C      -4.867350      1.034388      7.533508
  C      -3.349165      1.077400      7.484073
  N      -2.919255      2.325564      6.820737
  C      -1.564475      2.211155      6.232237
  C      -1.634131      1.402207      4.945210
  C      -3.079205      3.515552      7.687778
  C      -3.192661      4.766808      6.828185
  N      -4.066089      4.506680      5.689587
  H      -0.687930      1.543443      4.391984
  H      -1.710242      0.316386      5.160325
  H      -1.223623      3.226369      5.988134
  H      -0.856753      1.771659      6.958345
  H      -3.599857      5.589525      7.445864
  H      -2.187710      5.097944      6.500497
  H      -4.013323      3.380125      8.248939
  H      -2.248507      3.592882      8.412682
  H      -5.184760     -0.005407      7.731532
  H      -5.248819      1.638021      8.383536
  H      -2.985581      0.243380      6.868385
  H      -2.899505      0.988161      8.489873
  C      -2.677861      1.503361      2.727531
  C      -3.297631      0.124191      2.399214
  C      -4.568011      0.192586      1.581058
  N      -4.732607      1.252118      0.792850
  C      -5.853829      1.307908      0.036933
  N      -6.828677      0.419562     -0.032435
  C      -6.671784     -0.697773      0.741981
  C      -7.669928     -1.700619      0.708162
  C      -7.537560     -2.842787      1.474087
  C      -6.405046     -3.023661      2.296871
  C      -5.418140     -2.056783      2.354539
  C      -5.527073     -0.869720      1.586300
  C      -4.586947      5.705561      5.047031
  C      -3.553186      6.508638      4.219545
  C      -3.119277      5.786479      2.976187
  N      -4.030227      5.709959      2.005236
  C      -3.678023      5.070854      0.864275
  N      -2.513717      4.516930      0.573394
  C      -1.568702      4.564266      1.558729
  C      -0.308840      3.958125      1.329837
  C       0.657828      3.964067      2.316428
  C       0.407061      4.586220      3.560483
  C      -0.808567      5.195531      3.805641
  C      -1.828166      5.195639      2.819312
  C      -6.756969      1.053869      5.971790
  C      -6.776908     -0.077152      4.898032
  C      -7.985816     -0.018846      4.021923
  N      -8.062366      1.069792      3.236137
  C      -9.126073      1.176271      2.409687
  N     -10.130746      0.327917      2.276216
  C     -10.088955     -0.784337      3.076479
  C     -11.125309     -1.740034      2.977995
  C     -11.106888     -2.879505      3.765876
  C     -10.054347     -3.098203      4.678548
  C      -9.024652     -2.180239      4.793962
  C      -9.013191     -1.005730      3.999127
  H      -3.195909      2.254821      2.121116
  H      -1.618621      1.521408      2.422352
  H      -3.481599     -0.426124      3.333243
  H      -2.576518     -0.485924      1.827081
  H      -5.956006      2.202634     -0.586577
  H      -8.541269     -1.531964      0.074414
  H      -8.318862     -3.604457      1.456331
  H      -6.314162     -3.930371      2.897344
  H      -4.549140     -2.209502      2.995582
  H      -5.406480      5.417947      4.376024
  H      -5.000009      6.381643      5.820219
  H      -4.054313      7.436165      3.902803
  H      -2.699284      6.797473      4.846244
  H      -4.454079      5.017834      0.093995
  H      -0.141387      3.483193      0.362127
  H       1.624476      3.490343      2.135879
  H       1.183143      4.591366      4.328039
  H      -0.983038      5.680435      4.765920
  H      -7.249639      0.698178      6.892978
  H      -7.350339      1.893751      5.584995
  H      -5.907968      0.112694      4.250921
  H      -6.640934     -1.061270      5.362391
  H      -9.141925      2.065874      1.772197
  H     -11.929501     -1.548792      2.265843
  H     -11.910974     -3.612931      3.682677
  H     -10.051493     -3.998507      5.295598
  H      -8.214513     -2.363296      5.500419
  N      -5.603227      2.638449      3.796435
  H      -6.454144      2.270619      3.316734
88
Coordinates from ORCA-job orca E -6085.863089095636
  N      -2.760691      1.872412      4.120250
  Mo     -4.345908      2.662048      5.003401
  N      -5.406734      1.507693      6.263036
  C      -4.857971      1.025190      7.519002
  C      -3.340098      1.073886      7.462793
  N      -2.917552      2.326191      6.802537
  C      -1.564094      2.219655      6.209569
  C      -1.633531      1.411410      4.921952
  C      -3.080351      3.512404      7.674285
  C      -3.200327      4.766948      6.819984
  N      -4.069366      4.506318      5.678297
  H      -0.690439      1.559734      4.365257
  H      -1.701212      0.324804      5.136021
  H      -1.229787      3.236937      5.965143
  H      -0.851634      1.783371      6.932967
  H      -3.614851      5.583670      7.440873
  H      -2.197005      5.107164      6.496641
  H      -4.012799      3.371111      8.236725
  H      -2.248583      3.590085      8.397896
  H      -5.170576     -0.017429      7.709843
  H      -5.237752      1.620327      8.375703
  H      -2.976317      0.243641      6.842155
  H      -2.885534      0.982150      8.466152
  C      -2.688496      1.504779      2.709043
  C      -3.309905      0.125861      2.383188
  C      -4.584817      0.194018      1.572120
  N      -4.754355      1.253649      0.784927
  C      -5.879117      1.308074      0.034210
  N      -6.852821      0.418203     -0.031600
  C      -6.691060     -0.699130      0.741803
  C      -7.687809     -1.703480      0.711812
  C      -7.550865     -2.845372      1.477327
  C      -6.414900     -3.024529      2.295695
  C      -5.429071     -2.056326      2.349304
  C      -5.542652     -0.869415      1.581443
  C      -4.590828      5.704303      5.034788
  C      -3.556198      6.511712      4.212542
  C      -3.103721      5.785531      2.978291
  N      -4.004646      5.693766      1.999312
  C      -3.636968      5.046730      0.867699
  N      -2.466565      4.496910      0.593912
  C      -1.531169      4.560751      1.587504
  C      -0.265642      3.959880      1.376865
  C       0.692409      3.983664      2.371671
  C       0.426956      4.619516      3.605602
  C      -0.794910      5.223344      3.833124
  C      -1.806381      5.204067      2.838636
  C      -6.756376      1.053598      5.968948
  C      -6.780362     -0.079768      4.897649
  C      -7.992691     -0.022957      4.026160
  N      -8.073200      1.064906      3.239777
  C      -9.140472      1.170103      2.417834
  N     -10.145205      0.321080      2.289156
  C     -10.099019     -0.790798      3.089616
  C     -11.134808     -1.747594      2.995495
  C     -11.111964     -2.886938      3.783355
  C     -10.055532     -3.104401      4.691838
  C      -9.026422     -2.185289      4.803017
  C      -9.019313     -1.010875      4.007962
  H      -3.207599      2.256142      2.103414
  H      -1.630103      1.521299      2.400907
  H      -3.487847     -0.425860      3.317538
  H      -2.591961     -0.482962      1.805676
  H      -5.985750      2.203008     -0.588280
  H      -8.561848     -1.536054      0.081467
  H      -8.331190     -3.608122      1.462807
  H      -6.320279     -3.931039      2.895893
  H      -4.557353     -2.207783      2.986933
  H      -5.406271      5.414494      4.359791
  H      -5.009310      6.378963      5.806386
  H      -4.063238      7.432340      3.885233
  H      -2.711388      6.812529      4.845911
  H      -4.404987      4.981342      0.090379
  H      -0.086643      3.475365      0.415984
  H       1.663705      3.514369      2.205091
  H       1.196648      4.639874      4.379306
  H      -0.979701      5.719727      4.785602
  H      -7.246760      0.700423      6.892382
  H      -7.349918      1.893019      5.581681
  H      -5.913883      0.108893      4.246856
  H      -6.642847     -1.063015      5.363361
  H      -9.159644      2.059354      1.779942
  H     -11.942037     -1.557334      2.286527
  H     -11.915484     -3.621327      3.703328
  H     -10.049157     -4.004678      5.308890
  H      -8.213135     -2.367362      5.506079
  N      -5.611331      2.635848      3.789524
  H      -6.462138      2.269974      3.309154
88
Coordinates from ORCA-job orca E -6085.863091672655
  N      -2.763471      1.872227      4.108247
  Mo     -4.347092      2.661672      4.994642
  N      -5.407245      1.508172      6.255656
  C      -4.855129      1.019510      7.507840
  C      -3.337372      1.069716      7.448678
  N      -2.917209      2.324076      6.790796
  C      -1.564234      2.220742      6.196136
  C      -1.633643      1.413729      4.907661
  C      -3.080485      3.507918      7.665714
  C      -3.202772      4.764791      6.814951
  N      -4.069357      4.505275      5.671240
  H      -0.691817      1.565229      4.349645
  H      -1.697891      0.326685      5.120615
  H      -1.232255      3.238950      5.952525
  H      -0.850134      1.785003      6.918232
  H      -3.620799      5.578162      7.437985
  H      -2.200040      5.109337      6.494482
  H      -4.012138      3.364038      8.228787
  H      -2.248019      3.584570      8.388611
  H      -5.166289     -0.024393      7.694086
  H      -5.233720      1.609936      8.368289
  H      -2.974055      0.241329      6.825301
  H      -2.880704      0.975842      8.450876
  C      -2.694342      1.503045      2.697244
  C      -3.316818      0.124076      2.373836
  C      -4.594701      0.191749      1.567565
  N      -4.767934      1.251688      0.781475
  C      -5.895534      1.305540      0.034995
  N      -6.868640      0.414785     -0.027919
  C      -6.703182     -0.702799      0.744340
  C      -7.699070     -1.708076      0.717256
  C      -7.558408     -2.850259      1.481658
  C      -6.419454     -3.028758      2.296008
  C      -5.434382     -2.059638      2.346735
  C      -5.551701     -0.872409      1.579893
  C      -4.591397      5.703460      5.028729
  C      -3.556677      6.514830      4.210338
  C      -3.092313      5.787129      2.981478
  N      -3.988252      5.682658      1.999199
  C      -3.611431      5.030023      0.873796
  N      -2.436764      4.484526      0.609757
  C      -1.505928      4.562152      1.606659
  C      -0.236256      3.966565      1.406301
  C       0.718470      4.006231      2.403867
  C       0.445174      4.653191      3.630197
  C      -0.781443      5.251097      3.847995
  C      -1.789925      5.214773      2.850962
  C      -6.757701      1.055400      5.963678
  C      -6.784855     -0.079501      4.893948
  C      -7.999972     -0.024168      4.026153
  N      -8.084057      1.062810      3.238948
  C      -9.154237      1.166321      2.420596
  N     -10.158729      0.316391      2.296081
  C     -10.108746     -0.794788      3.097237
  C     -11.143994     -1.752627      3.007406
  C     -11.117399     -2.891335      3.796021
  C     -10.057611     -3.107183      4.700991
  C      -9.029015     -2.187030      4.807951
  C      -9.025733     -1.013127      4.012093
  H      -3.214137      2.253881      2.091595
  H      -1.636512      1.518238      2.387102
  H      -3.490706     -0.428098      3.308665
  H      -2.600981     -0.484129      1.793036
  H      -6.005476      2.200819     -0.586431
  H      -8.575417     -1.541131      0.089992
  H      -8.337975     -3.613815      1.469312
  H      -6.321845     -3.935493      2.895389
  H      -4.560324     -2.210618      2.981246
  H      -5.404412      5.413017      4.351118
  H      -5.013195      6.376242      5.800214
  H      -4.068009      7.430918      3.877003
  H      -2.717831      6.823217      4.847954
  H      -4.375536      4.954052      0.093614
  H      -0.050987      3.474377      0.450508
  H       1.693286      3.541578      2.245026
  H       1.212529      4.686960      4.405739
  H      -0.971454      5.756903      4.794513
  H      -7.247403      0.704152      6.888258
  H      -7.350455      1.895094      5.575972
  H      -5.920299      0.108301      4.240311
  H      -6.646065     -1.062101      5.360641
  H      -9.176286      2.054959      1.781934
  H     -11.953836     -1.563641      2.301084
  H     -11.920520     -3.626522      3.719322
  H     -10.048251     -4.007014      5.318655
  H      -8.213111     -2.367788      5.508314
  N      -5.614323      2.635381      3.782653
  H      -6.465094      2.271715      3.301074
88
Coordinates from ORCA-job orca E -6085.863094594535
  N      -2.765653      1.871024      4.106557
  Mo     -4.347808      2.662907      4.993398
  N      -5.408985      1.511502      6.255615
  C      -4.857279      1.022949      7.508013
  C      -3.339505      1.070574      7.448373
  N      -2.917407      2.323696      6.789389
  C      -1.564922      2.217551      6.194160
  C      -1.636473      1.410523      4.905847
  C      -3.077580      3.508305      7.663871
  C      -3.198636      4.764622      6.812255
  N      -4.067714      4.506136      5.670224
  H      -0.694463      1.559861      4.347535
  H      -1.702888      0.323660      5.119079
  H      -1.230830      3.235101      5.950610
  H      -0.851468      1.780307      6.915981
  H      -3.613906      5.579403      7.435332
  H      -2.195719      5.106677      6.489708
  H      -4.008683      3.366450      8.228351
  H      -2.243866      3.583919      8.385434
  H      -5.170079     -0.020303      7.695176
  H      -5.234667      1.614680      8.368089
  H      -2.977778      0.241020      6.825598
  H      -2.882641      0.976817      8.450484
  C      -2.697630      1.499998      2.695949
  C      -3.320900      0.120960      2.373975
  C      -4.598159      0.188548      1.566846
  N      -4.770641      1.248263      0.780226
  C      -5.897831      1.302171      0.033128
  N      -6.871229      0.411706     -0.029870
  C      -6.706503     -0.705668      0.742828
  C      -7.702839     -1.710508      0.715816
  C      -7.562808     -2.852625      1.480429
  C      -6.423909     -3.031597      2.294779
  C      -5.438452     -2.062862      2.345520
  C      -5.555337     -0.875497      1.578792
  C      -4.589747      5.705295      5.029414
  C      -3.554327      6.517717      4.212887
  C      -3.089095      5.790475      2.984084
  N      -3.985385      5.684009      2.002362
  C      -3.608513      5.030329      0.877576
  N      -2.433910      4.484370      0.614289
  C      -1.502657      4.564132      1.610610
  C      -0.233240      3.967768      1.411107
  C       0.722515      4.011015      2.407562
  C       0.450284      4.661847      3.632062
  C      -0.776458      5.259759      3.849371
  C      -1.785972      5.219748      2.853503
  C      -6.759558      1.059104      5.963792
  C      -6.786230     -0.076057      4.894470
  C      -8.001549     -0.022212      4.026902
  N      -8.087847      1.064927      3.240155
  C      -9.158194      1.166339      2.421697
  N     -10.160778      0.314227      2.296660
  C     -10.108535     -0.797110      3.097477
  C     -11.141424     -1.757412      3.006898
  C     -11.112121     -2.896623      3.794718
  C     -10.051891     -3.110478      4.699647
  C      -9.025575     -2.187879      4.807313
  C      -9.025140     -1.013357      4.012367
  H      -3.217036      2.250424      2.089577
  H      -1.639877      1.513995      2.385341
  H      -3.495706     -0.430067      3.309311
  H      -2.605020     -0.488251      1.794275
  H      -6.007210      2.197294     -0.588614
  H      -8.579083     -1.543286      0.088468
  H      -8.342724     -3.615835      1.468098
  H      -6.326761     -3.938334      2.894244
  H      -4.564537     -2.214143      2.980138
  H      -5.402482      5.415929      4.351017
  H      -5.011884      6.376843      5.801780
  H      -4.065195      7.434285      3.880149
  H      -2.716054      6.824999      4.851681
  H      -4.372659      4.953253      0.097567
  H      -0.048650      3.472882      0.456571
  H       1.697323      3.546178      2.249183
  H       1.218487      4.698644      4.406615
  H      -0.965522      5.768538      4.794569
  H      -7.249263      0.707989      6.888452
  H      -7.352259      1.898710      5.575862
  H      -5.921837      0.112046      4.240729
  H      -6.646687     -1.058420      5.361458
  H      -9.182035      2.055009      1.783160
  H     -11.951561     -1.570014      2.300487
  H     -11.913381     -3.633770      3.717385
  H     -10.040294     -4.010802      5.316563
  H      -8.209138     -2.367282      5.507427
  N      -5.615234      2.637326      3.781688
  H      -6.466641      2.274375      3.300673
88
Coordinates from ORCA-job orca E -6085.863097350025
  N      -2.768337      1.871870      4.100464
  Mo     -4.349490      2.663363      4.989471
  N      -5.409547      1.512165      6.252940
  C      -4.856459      1.022441      7.504286
  C      -3.338790      1.069315      7.442720
  N      -2.917106      2.322702      6.784053
  C      -1.565274      2.216618      6.187292
  C      -1.638398      1.410672      4.898429
  C      -3.075817      3.506821      7.659510
  C      -3.197142      4.763331      6.808346
  N      -4.068453      4.506018      5.667657
  H      -0.696907      1.560076      4.339255
  H      -1.704916      0.323667      5.110949
  H      -1.230828      3.234296      5.944698
  H      -0.851302      1.778259      6.907924
  H      -3.610318      5.578636      7.432157
  H      -2.194435      5.103912      6.483849
  H      -4.006192      3.365052      8.225188
  H      -2.240977      3.581669      8.379845
  H      -5.169624     -0.020745      7.691179
  H      -5.232438      1.613838      8.365202
  H      -2.978150      0.239991      6.818975
  H      -2.880649      0.974802      8.444184
  C      -2.702504      1.499041      2.690236
  C      -3.325606      0.119269      2.370833
  C      -4.603385      0.185483      1.564419
  N      -4.777202      1.244585      0.777202
  C      -5.905121      1.297334      0.031092
  N      -6.878186      0.406387     -0.030226
  C      -6.712122     -0.710349      0.743095
  C      -7.707963     -1.715714      0.717752
  C      -7.566448     -2.857418      1.482712
  C      -6.426531     -3.035346      2.295889
  C      -5.441603     -2.065990      2.345126
  C      -5.559977     -0.879071      1.577937
  C      -4.590227      5.706182      5.028295
  C      -3.553319      6.520416      4.215343
  C      -3.083790      5.792916      2.988262
  N      -3.979136      5.680118      2.006413
  C      -3.599534      5.023705      0.884127
  N      -2.423633      4.478916      0.624339
  C      -1.493112      4.565534      1.620738
  C      -0.222524      3.970531      1.424857
  C       0.733251      4.022018      2.420935
  C       0.459900      4.680223      3.641203
  C      -0.768388      5.276276      3.855232
  C      -1.778277      5.226975      2.860119
  C      -6.760391      1.059803      5.962329
  C      -6.787774     -0.075801      4.893582
  C      -8.003588     -0.022380      4.026706
  N      -8.090649      1.064594      3.239812
  C      -9.161490      1.165324      2.421871
  N     -10.163835      0.312831      2.297575
  C     -10.110924     -0.798200      3.098812
  C     -11.143692     -1.758713      3.009291
  C     -11.113686     -2.897617      3.797546
  C     -10.052800     -3.110919      4.701830
  C      -9.026568     -2.188105      4.808439
  C      -9.026891     -1.013829      4.013107
  H      -3.223366      2.248347      2.083813
  H      -1.645238      1.513242      2.377842
  H      -3.499942     -0.430426      3.307051
  H      -2.609809     -0.490640      1.791776
  H      -6.015535      2.191929     -0.591222
  H      -8.585012     -1.549292      0.091310
  H      -8.345920     -3.621099      1.471504
  H      -6.328206     -3.941779      2.895631
  H      -4.566889     -2.216472      2.978844
  H      -5.401356      5.417555      4.347700
  H      -5.014390      6.375922      5.801126
  H      -4.063917      7.436736      3.881522
  H      -2.717313      6.827955      4.856867
  H      -4.362575      4.942326      0.103489
  H      -0.036767      3.470589      0.473185
  H       1.709095      3.558446      2.265233
  H       1.228405      4.724414      4.415058
  H      -0.957943      5.791276      4.796982
  H      -7.249428      0.709013      6.887472
  H      -7.353337      1.899326      5.574629
  H      -5.923659      0.111683      4.239290
  H      -6.648119     -1.057933      5.361032
  H      -9.185938      2.053694      1.782930
  H     -11.954299     -1.571773      2.303299
  H     -11.914880     -3.634925      3.721091
  H     -10.040573     -4.011049      5.319024
  H      -8.209591     -2.367208      5.508000
  N      -5.617812      2.637475      3.778817
  H      -6.469864      2.273601      3.299576
