92
Coordinates from ORCA-job orca E -6254.563643163904
  N      -2.599962      4.399255      7.346714
  Mo     -2.244497      2.859244      6.154403
  N      -2.451401      1.464545      7.523192
  C      -1.380160      1.273427      8.475534
  C      -0.651260      2.595688      8.722294
  N      -0.376325      3.269451      7.445224
  C      -0.256771      4.718721      7.637455
  C      -1.645202      5.286000      7.945468
  C       0.832768      2.744971      6.801810
  C       0.533865      2.695641      5.296203
  N      -0.726226      2.013444      5.159393
  H      -1.737151      6.308600      7.539852
  H      -1.816074      5.360364      9.034066
  H       0.110561      5.151875      6.704239
  H       0.454481      4.949290      8.440981
  H       1.349722      2.197849      4.760105
  H       0.451911      3.718865      4.904315
  H       1.011105      1.722813      7.144528
  H       1.710793      3.357291      7.029658
  H      -1.754430      0.903203      9.440835
  H      -0.668450      0.517594      8.095722
  H      -1.310113      3.233539      9.315019
  H       0.276544      2.430607      9.283566
  C      -3.971773      4.726618      7.584380
  C      -4.727517      3.938551      6.568820
  C      -5.974842      4.192833      6.148260
  C      -6.634081      3.542740      5.041935
  N      -5.847122      2.997135      4.095086
  C      -6.438812      2.482707      3.023154
  N      -7.704808      2.494177      2.720331
  C      -8.545245      3.010136      3.658397
  C      -9.925599      3.002972      3.408620
  C     -10.798732      3.490716      4.349602
  C     -10.320891      3.995811      5.561725
  C      -8.973594      4.022471      5.826964
  C      -8.050823      3.548533      4.879178
  C      -0.642713      0.723183      4.495792
  C      -1.398653     -0.368234      5.187232
  C      -2.341643     -1.177862      4.668926
  C      -2.976848     -1.122369      3.373548
  N      -2.927822      0.026421      2.677128
  C      -3.642877      0.111513      1.562169
  N      -4.434062     -0.786008      1.047069
  C      -4.474514     -1.990470      1.677468
  C      -5.278404     -3.006685      1.137097
  C      -5.312644     -4.243793      1.729430
  C      -4.542225     -4.502392      2.867597
  C      -3.758538     -3.520928      3.423492
  C      -3.716693     -2.234798      2.858364
  C      -3.559269      0.547970      7.717601
  C      -4.766598      1.253441      8.259682
  C      -6.010727      1.271074      7.749919
  C      -6.507376      0.689792      6.524154
  N      -5.630709      0.271991      5.598084
  C      -6.109546     -0.159046      4.436080
  N      -7.352134     -0.348299      4.096631
  C      -8.285024      0.018098      5.015769
  C      -9.641585     -0.153466      4.696703
  C     -10.614376      0.225485      5.587068
  C     -10.259644      0.776167      6.821534
  C      -8.940034      0.951086      7.157910
  C      -7.913706      0.579375      6.270453
  H      -4.165325      5.810369      7.468247
  H      -4.280574      4.457125      8.617962
  H      -4.136980      3.083270      6.200743
  H      -6.541067      4.975331      6.641548
  H      -5.772949      2.038529      2.287933
  H     -10.264952      2.595527      2.469659
  H     -11.859954      3.481417      4.155657
  H     -11.017920      4.368391      6.296220
  H      -8.618986      4.405848      6.772016
  H       0.409491      0.396189      4.470881
  H      -0.980690      0.802477      3.452176
  H      -1.058251     -0.583711      6.192184
  H      -2.694667     -1.985223      5.297338
  H      -3.571517      1.061817      1.037660
  H      -5.847345     -2.778728      0.250105
  H      -5.927496     -5.026076      1.312174
  H      -4.561529     -5.487585      3.310668
  H      -3.157599     -3.746469      4.290951
  H      -3.285875     -0.245939      8.432036
  H      -3.823777      0.068751      6.775009
  H      -4.597721      1.778492      9.193624
  H      -6.758605      1.803804      8.320682
  H      -5.373414     -0.405727      3.689888
  H      -9.877483     -0.580341      3.734582
  H     -11.655612      0.097123      5.337193
  H     -11.030693      1.064288      7.518365
  H      -8.696235      1.366627      8.123841
  N      -2.212491      4.307340      4.592708
  N      -2.193678      5.158522      3.674753
  H      -1.395371      5.796037      3.769387
92
Coordinates from ORCA-job orca E -6254.585207743624
  N      -2.571713      4.448128      7.312888
  Mo     -2.215286      2.874523      6.158790
  N      -2.449108      1.494361      7.553555
  C      -1.375981      1.316057      8.520687
  C      -0.646834      2.634165      8.758235
  N      -0.354054      3.289096      7.463472
  C      -0.225693      4.750904      7.625147
  C      -1.609820      5.336113      7.905216
  C       0.860609      2.737938      6.828286
  C       0.573078      2.676218      5.323672
  N      -0.699394      2.001045      5.189397
  H      -1.685041      6.352761      7.477047
  H      -1.794440      5.436007      8.992594
  H       0.157702      5.159381      6.682888
  H       0.484990      4.990210      8.430909
  H       1.386589      2.159786      4.795915
  H       0.508764      3.699971      4.918503
  H       1.025348      1.716278      7.191076
  H       1.745935      3.347020      7.057583
  H      -1.759840      0.958026      9.488967
  H      -0.661051      0.549776      8.157564
  H      -1.306236      3.289118      9.337795
  H       0.279804      2.474035      9.330352
  C      -3.955903      4.791047      7.521339
  C      -4.714734      3.991924      6.509575
  C      -5.948547      4.243264      6.056024
  C      -6.597101      3.547036      4.957952
  N      -5.802424      2.944181      4.060209
  C      -6.389078      2.363379      3.000534
  N      -7.667310      2.350844      2.692534
  C      -8.509777      2.929690      3.595340
  C      -9.896680      2.928396      3.334780
  C     -10.769882      3.502413      4.232761
  C     -10.289697      4.092035      5.417601
  C      -8.939804      4.114832      5.692710
  C      -8.015166      3.556033      4.782289
  C      -0.648600      0.690804      4.545121
  C      -1.450015     -0.380193      5.223693
  C      -2.404880     -1.158454      4.674572
  C      -2.999972     -1.065787      3.349411
  N      -2.890401      0.088252      2.672051
  C      -3.560286      0.209182      1.514846
  N      -4.359805     -0.670959      0.953128
  C      -4.457610     -1.880893      1.576346
  C      -5.269507     -2.879024      0.995587
  C      -5.358524     -4.122717      1.580395
  C      -4.635619     -4.411108      2.754544
  C      -3.847108     -3.450372      3.350598
  C      -3.751031     -2.155039      2.792428
  C      -3.556714      0.558268      7.765438
  C      -4.779129      1.217166      8.336830
  C      -6.036861      1.192762      7.854984
  C      -6.544123      0.598788      6.626959
  N      -5.676533      0.204399      5.684873
  C      -6.168706     -0.234650      4.516718
  N      -7.427939     -0.418532      4.187932
  C      -8.349818     -0.065216      5.129669
  C      -9.717959     -0.252400      4.838927
  C     -10.675926      0.090088      5.766510
  C     -10.297172      0.621080      7.014081
  C      -8.968257      0.810589      7.323872
  C      -7.956010      0.470988      6.397760
  H      -4.133936      5.874584      7.379168
  H      -4.282815      4.547770      8.558111
  H      -4.137903      3.109833      6.163404
  H      -6.514521      5.052970      6.519822
  H      -5.713844      1.866204      2.298704
  H     -10.240207      2.457215      2.417018
  H     -11.838680      3.496969      4.029092
  H     -10.991453      4.532418      6.122875
  H      -8.583528      4.564897      6.617262
  H       0.398984      0.338532      4.536869
  H      -0.974232      0.775895      3.497522
  H      -1.140091     -0.609176      6.244004
  H      -2.800347     -1.964631      5.291637
  H      -3.438201      1.166741      0.999325
  H      -5.801587     -2.630681      0.080487
  H      -5.981310     -4.892659      1.129735
  H      -4.697756     -5.405473      3.192659
  H      -3.282789     -3.701161      4.245646
  H      -3.249149     -0.224927      8.481173
  H      -3.819275      0.064430      6.826012
  H      -4.609879      1.751061      9.275322
  H      -6.790421      1.708720      8.447891
  H      -5.429222     -0.472860      3.753017
  H      -9.974589     -0.666066      3.866503
  H     -11.730123     -0.050390      5.537552
  H     -11.061762      0.883475      7.742015
  H      -8.704798      1.210374      8.300299
  N      -2.158903      4.272283      4.594397
  N      -2.147997      5.080159      3.690454
  H      -1.341128      5.736875      3.770682
92
Coordinates from ORCA-job orca E -6254.593033664436
  N      -2.566522      4.454145      7.299603
  Mo     -2.192800      2.864380      6.167098
  N      -2.438458      1.490393      7.580856
  C      -1.360551      1.328032      8.558829
  C      -0.637239      2.646440      8.786619
  N      -0.337810      3.294379      7.478887
  C      -0.219274      4.766907      7.622568
  C      -1.605614      5.348081      7.889349
  C       0.883822      2.737966      6.840183
  C       0.601670      2.675035      5.337171
  N      -0.673738      1.995692      5.206810
  H      -1.680183      6.362364      7.452135
  H      -1.798196      5.458151      8.976294
  H       0.170835      5.162112      6.674779
  H       0.492028      5.014893      8.427603
  H       1.413896      2.152990      4.808675
  H       0.541413      3.699551      4.927154
  H       1.047458      1.717925      7.214294
  H       1.768300      3.351663      7.074181
  H      -1.749048      0.979167      9.529952
  H      -0.643133      0.554517      8.208769
  H      -1.297997      3.313186      9.355169
  H       0.290806      2.498366      9.364275
  C      -3.966022      4.784568      7.492224
  C      -4.725005      3.977036      6.480372
  C      -5.951919      4.214193      6.008570
  C      -6.583529      3.502524      4.896849
  N      -5.776430      2.947692      3.989356
  C      -6.357432      2.368058      2.910315
  N      -7.647976      2.307280      2.620979
  C      -8.496103      2.832948      3.550944
  C      -9.893313      2.781141      3.316284
  C     -10.771472      3.307312      4.241793
  C     -10.290706      3.902115      5.434165
  C      -8.934932      3.975570      5.684350
  C      -8.005165      3.463189      4.742911
  C      -0.646901      0.672719      4.575518
  C      -1.480700     -0.382681      5.242758
  C      -2.444103     -1.134829      4.668234
  C      -3.009605     -1.008119      3.320638
  N      -2.861860      0.150996      2.667495
  C      -3.493093      0.298610      1.478338
  N      -4.290301     -0.569348      0.875749
  C      -4.425974     -1.783514      1.488614
  C      -5.237456     -2.769668      0.873802
  C      -5.363391     -4.018431      1.447682
  C      -4.678781     -4.329331      2.647954
  C      -3.893419     -3.383286      3.277478
  C      -3.761102     -2.080482      2.728643
  C      -3.554690      0.554515      7.804492
  C      -4.762652      1.247410      8.368100
  C      -6.025283      1.230630      7.894147
  C      -6.554830      0.558276      6.705008
  N      -5.702429      0.018248      5.828565
  C      -6.208119     -0.524499      4.699407
  N      -7.480356     -0.646986      4.358573
  C      -8.386450     -0.125527      5.238529
  C      -9.766863     -0.237179      4.939139
  C     -10.708620      0.267063      5.812213
  C     -10.305889      0.891429      7.017531
  C      -8.967505      1.010761      7.336125
  C      -7.970759      0.504936      6.461856
  H      -4.145534      5.866469      7.339424
  H      -4.297423      4.548705      8.529572
  H      -4.160006      3.078624      6.138518
  H      -6.526886      5.022692      6.472213
  H      -5.671515      1.912181      2.188481
  H     -10.238560      2.308918      2.393678
  H     -11.848045      3.262014      4.057729
  H     -10.999567      4.304479      6.162343
  H      -8.579011      4.426314      6.613940
  H       0.398582      0.307221      4.578242
  H      -0.967556      0.766229      3.527243
  H      -1.195724     -0.623568      6.272363
  H      -2.869144     -1.940423      5.272652
  H      -3.336871      1.260945      0.975811
  H      -5.739729     -2.506927     -0.060035
  H      -5.986361     -4.778748      0.969650
  H      -4.770372     -5.329771      3.077783
  H      -3.360281     -3.653009      4.191303
  H      -3.241742     -0.214419      8.535748
  H      -3.823266      0.044573      6.873732
  H      -4.577354      1.826021      9.282615
  H      -6.759325      1.815068      8.454536
  H      -5.466912     -0.902569      3.985264
  H     -10.045165     -0.726734      4.003055
  H     -11.772629      0.183671      5.575728
  H     -11.061993      1.281939      7.703530
  H      -8.685591      1.486122      8.277658
  N      -2.142369      4.205335      4.616238
  N      -2.169778      4.977486      3.720773
  H      -1.376140      5.675884      3.753379
92
Coordinates from ORCA-job orca E -6254.599253260844
  N      -2.552486      4.476898      7.275964
  Mo     -2.172348      2.863506      6.175349
  N      -2.438079      1.499285      7.608608
  C      -1.358001      1.348802      8.593599
  C      -0.634144      2.665655      8.811632
  N      -0.322758      3.299164      7.494398
  C      -0.202664      4.777940      7.614270
  C      -1.587227      5.369859      7.861241
  C       0.899370      2.726488      6.859638
  C       0.624840      2.656398      5.356941
  N      -0.655481      1.985561      5.229261
  H      -1.649741      6.379583      7.410313
  H      -1.789289      5.497356      8.945027
  H       0.199466      5.150957      6.662080
  H       0.508074      5.032427      8.418103
  H       1.431623      2.120829      4.832056
  H       0.576722      3.678009      4.937724
  H       1.052173      1.710455      7.249436
  H       1.785615      3.337606      7.097619
  H      -1.751703      1.008233      9.566025
  H      -0.642210      0.568000      8.254955
  H      -1.291771      3.347952      9.366073
  H       0.292773      2.525369      9.393932
  C      -3.959117      4.812340      7.442750
  C      -4.722757      3.995139      6.437586
  C      -5.937793      4.224956      5.938575
  C      -6.558331      3.464851      4.843882
  N      -5.744602      2.816386      4.015192
  C      -6.316783      2.173896      2.959973
  N      -7.602933      2.136043      2.636485
  C      -8.454814      2.770260      3.491779
  C      -9.846265      2.771375      3.206512
  C     -10.725105      3.421205      4.047862
  C     -10.255347      4.091462      5.208448
  C      -8.907682      4.114148      5.507302
  C      -7.975013      3.474724      4.646888
  C      -0.657281      0.654130      4.611781
  C      -1.531676     -0.377641      5.263658
  C      -2.504028     -1.101097      4.666254
  C      -3.044706     -0.946496      3.303763
  N      -2.872206      0.216496      2.672728
  C      -3.468243      0.380745      1.462076
  N      -4.254311     -0.477037      0.826324
  C      -4.416181     -1.693686      1.427318
  C      -5.219838     -2.670666      0.783265
  C      -5.370302     -3.922762      1.343732
  C      -4.718452     -4.250314      2.561120
  C      -3.942799     -3.315248      3.218827
  C      -3.787963     -2.007342      2.682582
  C      -3.547253      0.551203      7.831168
  C      -4.755470      1.220412      8.421594
  C      -6.030412      1.186778      7.977795
  C      -6.574663      0.533847      6.777124
  N      -5.734666      0.069245      5.851562
  C      -6.260040     -0.451659      4.715912
  N      -7.540368     -0.601615      4.409499
  C      -8.430700     -0.158313      5.345820
  C      -9.818076     -0.324228      5.098105
  C     -10.743509      0.081815      6.036966
  C     -10.320478      0.663122      7.260083
  C      -8.976975      0.837191      7.529016
  C      -7.995673      0.428356      6.585479
  H      -4.127040      5.892946      7.269641
  H      -4.301222      4.596302      8.479862
  H      -4.183068      3.071227      6.108649
  H      -6.503988      5.063281      6.359646
  H      -5.628286      1.638844      2.299307
  H     -10.184905      2.241988      2.312175
  H     -11.795811      3.417598      3.824938
  H     -10.967990      4.590788      5.870522
  H      -8.561965      4.625333      6.409257
  H       0.381364      0.267891      4.631272
  H      -0.965174      0.758396      3.561114
  H      -1.275456     -0.629492      6.298623
  H      -2.955414     -1.902028      5.257435
  H      -3.288165      1.344284      0.972435
  H      -5.695857     -2.397730     -0.162049
  H      -5.986703     -4.674678      0.843270
  H      -4.829143     -5.253916      2.979792
  H      -3.436145     -3.598752      4.143730
  H      -3.209630     -0.218443      8.551343
  H      -3.815895      0.044313      6.899534
  H      -4.566153      1.786953      9.343816
  H      -6.761647      1.735063      8.576791
  H      -5.525963     -0.775294      3.967050
  H     -10.114618     -0.779339      4.149642
  H     -11.812059     -0.045085      5.841056
  H     -11.065754      0.976056      7.996720
  H      -8.678132      1.274841      8.483518
  N      -2.120055      4.140969      4.634932
  N      -2.190581      4.890080      3.728347
  H      -1.422231      5.625650      3.696720
92
Coordinates from ORCA-job orca E -6254.603907835326
  N      -2.557061      4.475265      7.256254
  Mo     -2.166485      2.852860      6.174755
  N      -2.441132      1.493366      7.616244
  C      -1.362936      1.345650      8.599607
  C      -0.640319      2.663934      8.816639
  N      -0.322541      3.292244      7.501720
  C      -0.208521      4.770760      7.611509
  C      -1.594982      5.364286      7.848861
  C       0.899401      2.718130      6.873414
  C       0.633877      2.646904      5.368791
  N      -0.643687      1.979943      5.234661
  H      -1.651792      6.374885      7.399862
  H      -1.803910      5.491958      8.930503
  H       0.200030      5.134903      6.659988
  H       0.498164      5.031099      8.415917
  H       1.440207      2.107631      4.848531
  H       0.590609      3.666443      4.947142
  H       1.047996      1.704131      7.266939
  H       1.782607      3.328359      7.119779
  H      -1.758884      1.006220      9.571355
  H      -0.649049      0.563291      8.264816
  H      -1.297710      3.350975      9.363404
  H       0.284186      2.527892      9.401682
  C      -3.962167      4.808323      7.412685
  C      -4.726296      3.993181      6.408422
  C      -5.936879      4.233006      5.898964
  C      -6.557850      3.475654      4.804568
  N      -5.746018      2.822237      3.976616
  C      -6.320393      2.183759      2.924977
  N      -7.603119      2.142424      2.608818
  C      -8.454038      2.779163      3.461985
  C      -9.843233      2.779502      3.176844
  C     -10.719766      3.437732      4.010504
  C     -10.250005      4.115808      5.162541
  C      -8.904268      4.138011      5.461678
  C      -7.974226      3.489543      4.609543
  C      -0.647160      0.649629      4.619605
  C      -1.549580     -0.363177      5.259838
  C      -2.525878     -1.071978      4.653683
  C      -3.053560     -0.912983      3.289463
  N      -2.881537      0.253924      2.665695
  C      -3.451419      0.411779      1.446382
  N      -4.213202     -0.449535      0.795218
  C      -4.382660     -1.665855      1.391956
  C      -5.169238     -2.643866      0.733364
  C      -5.326764     -3.894430      1.290077
  C      -4.699629     -4.218811      2.517620
  C      -3.941307     -3.282163      3.189111
  C      -3.780200     -1.976625      2.656246
  C      -3.545496      0.544934      7.837802
  C      -4.745652      1.198495      8.456761
  C      -6.027591      1.153733      8.037949
  C      -6.583140      0.486670      6.853175
  N      -5.748841     -0.008359      5.937620
  C      -6.279088     -0.549997      4.818332
  N      -7.556573     -0.671930      4.506587
  C      -8.441609     -0.191273      5.427887
  C      -9.828552     -0.330068      5.172728
  C     -10.750410      0.102157      6.100181
  C     -10.324854      0.685467      7.317647
  C      -8.981760      0.836885      7.592279
  C      -8.004310      0.400498      6.660613
  H      -4.128186      5.889079      7.238103
  H      -4.307487      4.593149      8.447904
  H      -4.206178      3.055435      6.080717
  H      -6.494661      5.080055      6.309000
  H      -5.634712      1.651047      2.262166
  H     -10.181730      2.244791      2.288568
  H     -11.788125      3.435087      3.788268
  H     -10.961097      4.620587      5.818013
  H      -8.559203      4.653967      6.358093
  H       0.385357      0.251790      4.660789
  H      -0.934697      0.757911      3.563190
  H      -1.315678     -0.614487      6.297671
  H      -2.991986     -1.864874      5.240615
  H      -3.272872      1.377349      0.963822
  H      -5.626601     -2.373191     -0.218959
  H      -5.929905     -4.646758      0.779491
  H      -4.816350     -5.220482      2.933570
  H      -3.454370     -3.562328      4.122788
  H      -3.195042     -0.233927      8.540865
  H      -3.823841      0.051642      6.903013
  H      -4.542598      1.769515      9.370320
  H      -6.750248      1.702376      8.642756
  H      -5.549016     -0.910382      4.086463
  H     -10.127941     -0.788387      4.229452
  H     -11.817639     -0.005623      5.899717
  H     -11.067365      1.019252      8.043995
  H      -8.680802      1.278606      8.541557
  N      -2.121256      4.092755      4.628577
  N      -2.234036      4.841432      3.696849
  H      -1.499277      5.598419      3.634405
92
Coordinates from ORCA-job orca E -6254.607709827132
  N      -2.569001      4.455742      7.234046
  Mo     -2.151095      2.824640      6.180191
  N      -2.423593      1.470788      7.635687
  C      -1.345609      1.340321      8.619298
  C      -0.634599      2.666918      8.827595
  N      -0.315254      3.289438      7.511122
  C      -0.224158      4.770680      7.604279
  C      -1.617821      5.351141      7.831899
  C       0.911997      2.723903      6.887403
  C       0.655318      2.646156      5.380976
  N      -0.614547      1.971697      5.244538
  H      -1.679009      6.361939      7.383644
  H      -1.833430      5.478934      8.912180
  H       0.186437      5.126619      6.651037
  H       0.477196      5.048260      8.407666
  H       1.465165      2.107859      4.865428
  H       0.608186      3.662903      4.953612
  H       1.066367      1.713563      7.287401
  H       1.787020      3.342494      7.141563
  H      -1.740823      1.004138      9.592932
  H      -0.627066      0.559327      8.292801
  H      -1.297599      3.356787      9.363470
  H       0.289295      2.546441      9.416779
  C      -3.977998      4.769009      7.377994
  C      -4.739068      3.942584      6.381538
  C      -5.949169      4.177514      5.865025
  C      -6.568175      3.406770      4.778972
  N      -5.755850      2.726741      3.972498
  C      -6.326192      2.085127      2.922165
  N      -7.602410      2.063139      2.589168
  C      -8.455573      2.729150      3.418064
  C      -9.840905      2.737981      3.118111
  C     -10.719681      3.412834      3.934966
  C     -10.256273      4.097712      5.084099
  C      -8.914321      4.109258      5.398776
  C      -7.982528      3.439116      4.567300
  C      -0.616506      0.639869      4.634637
  C      -1.544131     -0.354313      5.266547
  C      -2.531608     -1.042116      4.656580
  C      -3.056014     -0.863564      3.295957
  N      -2.882396      0.314746      2.694067
  C      -3.432436      0.485165      1.469208
  N      -4.178132     -0.369838      0.795818
  C      -4.359407     -1.592786      1.375394
  C      -5.138103     -2.560750      0.694435
  C      -5.305068     -3.817087      1.233144
  C      -4.695017     -4.157520      2.463431
  C      -3.944271     -3.230975      3.155854
  C      -3.775268     -1.919927      2.641944
  C      -3.520029      0.516081      7.848904
  C      -4.711411      1.165370      8.486546
  C      -5.999593      1.133422      8.083656
  C      -6.577831      0.477327      6.903835
  N      -5.763012     -0.035223      5.978819
  C      -6.314558     -0.576851      4.870808
  N      -7.595274     -0.669654      4.571861
  C      -8.461183     -0.168459      5.500620
  C      -9.852256     -0.260586      5.249019
  C     -10.756609      0.202097      6.178022
  C     -10.309307      0.773326      7.392045
  C      -8.961456      0.885478      7.660159
  C      -8.002225      0.420646      6.724717
  H      -4.155379      5.847224      7.197354
  H      -4.322075      4.554949      8.413607
  H      -4.242039      2.989910      6.053866
  H      -6.501906      5.036550      6.255707
  H      -5.639359      1.536416      2.273142
  H     -10.174940      2.195949      2.233061
  H     -11.785311      3.419210      3.701830
  H     -10.970180      4.616289      5.724871
  H      -8.575425      4.629130      6.294636
  H       0.410809      0.232673      4.696258
  H      -0.885766      0.751900      3.572686
  H      -1.325853     -0.608996      6.306224
  H      -3.013166     -1.827657      5.240671
  H      -3.250987      1.458211      1.002813
  H      -5.582281     -2.277922     -0.260147
  H      -5.902804     -4.561838      0.706184
  H      -4.819467     -5.163803      2.864826
  H      -3.470406     -3.523818      4.091758
  H      -3.162507     -0.276560      8.533731
  H      -3.805855      0.041806      6.907567
  H      -4.495018      1.732601      9.398718
  H      -6.708361      1.683478      8.702683
  H      -5.597627     -0.963429      4.138877
  H     -10.169716     -0.708973      4.307328
  H     -11.827123      0.127420      5.982193
  H     -11.038950      1.129992      8.119857
  H      -8.642762      1.321711      8.605864
  N      -2.139614      3.998585      4.623104
  N      -2.338355      4.717336      3.675777
  H      -1.657450      5.506552      3.564822
92
Coordinates from ORCA-job orca E -6254.610994607096
  N      -2.585813      4.425715      7.206755
  Mo     -2.138837      2.788720      6.182452
  N      -2.403880      1.446441      7.654592
  C      -1.328008      1.338242      8.639364
  C      -0.632081      2.675904      8.834246
  N      -0.312572      3.290185      7.514846
  C      -0.247754      4.773002      7.591195
  C      -1.650283      5.333060      7.810211
  C       0.923487      2.737066      6.901411
  C       0.677314      2.644242      5.393359
  N      -0.582369      1.955723      5.255567
  H      -1.721555      6.343667      7.362893
  H      -1.871703      5.458902      8.889790
  H       0.161190      5.124837      6.635882
  H       0.445609      5.072949      8.393889
  H       1.495650      2.109824      4.887361
  H       0.621452      3.656647      4.956266
  H       1.088164      1.731463      7.309170
  H       1.788617      3.367938      7.159528
  H      -1.720714      1.008516      9.616694
  H      -0.600921      0.560784      8.323497
  H      -1.305414      3.364667      9.358568
  H       0.289921      2.573334      9.429921
  C      -3.998228      4.715493      7.340649
  C      -4.752620      3.873946      6.353402
  C      -5.965655      4.107311      5.838553
  C      -6.591669      3.338219      4.757761
  N      -5.786844      2.642271      3.956111
  C      -6.359788      2.017742      2.898700
  N      -7.630714      2.027109      2.550741
  C      -8.479496      2.707886      3.372702
  C      -9.860328      2.744054      3.058599
  C     -10.735132      3.428118      3.873020
  C     -10.270437      4.094239      5.031455
  C      -8.931198      4.079422      5.359181
  C      -8.004036      3.397389      4.533501
  C      -0.572706      0.622406      4.651216
  C      -1.515232     -0.359404      5.279676
  C      -2.516623     -1.027398      4.671378
  C      -3.043879     -0.823345      3.319403
  N      -2.869039      0.369880      2.745186
  C      -3.413641      0.565769      1.523136
  N      -4.154565     -0.274607      0.828305
  C      -4.345051     -1.508490      1.381959
  C      -5.126773     -2.457620      0.679510
  C      -5.303991     -3.722984      1.194023
  C      -4.701501     -4.090090      2.419519
  C      -3.946809     -3.181848      3.132079
  C      -3.767329     -1.863273      2.643643
  C      -3.492461      0.486977      7.861101
  C      -4.673096      1.144023      8.510068
  C      -5.964561      1.124017      8.116956
  C      -6.557053      0.462268      6.950395
  N      -5.754340     -0.090254      6.036323
  C      -6.318035     -0.647696      4.943339
  N      -7.599727     -0.717545      4.646732
  C      -8.454606     -0.173397      5.562136
  C      -9.846289     -0.229797      5.305496
  C     -10.740889      0.280957      6.219208
  C     -10.281898      0.865627      7.421594
  C      -8.932019      0.945251      7.692524
  C      -7.982952      0.434281      6.771507
  H      -4.193138      5.789778      7.153741
  H      -4.340378      4.501427      8.377413
  H      -4.275838      2.910931      6.027404
  H      -6.512428      4.975083      6.218315
  H      -5.677167      1.459293      2.253245
  H     -10.195182      2.214680      2.166393
  H     -11.798230      3.456134      3.630583
  H     -10.981283      4.620812      5.669002
  H      -8.591877      4.585665      6.262768
  H       0.451445      0.211104      4.730829
  H      -0.824566      0.732084      3.584222
  H      -1.300463     -0.619582      6.318508
  H      -3.010202     -1.807767      5.253026
  H      -3.233356      1.550227      1.080539
  H      -5.565971     -2.153707     -0.270767
  H      -5.905035     -4.453669      0.651562
  H      -4.835165     -5.102672      2.801532
  H      -3.479236     -3.494326      4.064944
  H      -3.134738     -0.320176      8.529583
  H      -3.789527      0.030216      6.914082
  H      -4.443161      1.714083      9.417091
  H      -6.662684      1.685793      8.737398
  H      -5.610559     -1.072819      4.223596
  H     -10.172927     -0.689096      4.372396
  H     -11.812258      0.233654      6.020195
  H     -11.003937      1.258612      8.138100
  H      -8.603915      1.393964      8.629144
  N      -2.169524      3.894997      4.592470
  N      -2.447638      4.558485      3.628689
  H      -1.817089      5.374455      3.475876
92
Coordinates from ORCA-job orca E -6254.614138104484
  N      -2.602645      4.394501      7.175632
  Mo     -2.127056      2.755847      6.178954
  N      -2.385411      1.420802      7.660707
  C      -1.314409      1.332558      8.649073
  C      -0.636119      2.681372      8.837720
  N      -0.313810      3.292123      7.517712
  C      -0.274355      4.775837      7.582121
  C      -1.686082      5.313286      7.791114
  C       0.933538      2.754058      6.917770
  C       0.702225      2.647368      5.407731
  N      -0.546450      1.942253      5.264937
  H      -1.768240      6.324963      7.348270
  H      -1.916303      5.432044      8.870011
  H       0.133893      5.127896      6.626409
  H       0.407989      5.096969      8.386565
  H       1.532147      2.118602      4.914736
  H       0.638066      3.655852      4.961451
  H       1.108577      1.752032      7.330509
  H       1.788202      3.397018      7.181522
  H      -1.705757      1.005060      9.628179
  H      -0.575361      0.562483      8.342230
  H      -1.322855      3.363709      9.353218
  H       0.281971      2.593860      9.442052
  C      -4.018977      4.659771      7.300829
  C      -4.766060      3.806068      6.319359
  C      -5.984292      4.044180      5.814470
  C      -6.630848      3.285436      4.741566
  N      -5.846225      2.571399      3.934635
  C      -6.435493      1.967075      2.875462
  N      -7.705442      2.013466      2.525854
  C      -8.536989      2.710677      3.352495
  C      -9.916998      2.777675      3.042861
  C     -10.776233      3.469161      3.869259
  C     -10.294280      4.111209      5.033561
  C      -8.953866      4.066401      5.356494
  C      -8.042901      3.375398      4.520889
  C      -0.517190      0.606657      4.669037
  C      -1.465106     -0.369884      5.298288
  C      -2.477485     -1.027320      4.696566
  C      -3.016464     -0.801791      3.355801
  N      -2.863052      0.409676      2.811055
  C      -3.415509      0.626141      1.596490
  N      -4.143666     -0.209509      0.882237
  C      -4.317678     -1.458322      1.407508
  C      -5.091102     -2.400240      0.687223
  C      -5.253602     -3.678326      1.176764
  C      -4.644139     -4.064059      2.392968
  C      -3.895721     -3.162898      3.122067
  C      -3.731577     -1.833387      2.659998
  C      -3.463555      0.450781      7.854856
  C      -4.640680      1.100104      8.520017
  C      -5.934916      1.091615      8.133823
  C      -6.541251      0.443828      6.969226
  N      -5.753874     -0.133004      6.055614
  C      -6.332840     -0.679563      4.965188
  N      -7.616117     -0.716786      4.669144
  C      -8.456446     -0.145196      5.581745
  C      -9.847483     -0.152886      5.317477
  C     -10.728174      0.396566      6.223328
  C     -10.253939      0.971340      7.424295
  C      -8.902928      1.004448      7.701111
  C      -7.967734      0.455810      6.787717
  H      -4.233180      5.729846      7.111278
  H      -4.360153      4.442220      8.338032
  H      -4.310113      2.834503      5.993125
  H      -6.520789      4.920247      6.191061
  H      -5.766739      1.395481      2.226420
  H     -10.265071      2.264238      2.146235
  H     -11.839729      3.520755      3.631620
  H     -10.992523      4.643915      5.680320
  H      -8.601649      4.554026      6.265840
  H       0.506518      0.198278      4.767363
  H      -0.751382      0.707431      3.597268
  H      -1.244513     -0.634248      6.335084
  H      -2.971247     -1.809319      5.276874
  H      -3.260347      1.627068      1.181972
  H      -5.537192     -2.081065     -0.254994
  H      -5.849354     -4.403958      0.621484
  H      -4.767309     -5.085506      2.754946
  H      -3.422533     -3.487295      4.048631
  H      -3.102439     -0.373808      8.500067
  H      -3.768725      0.015239      6.899457
  H      -4.401354      1.664087      9.428580
  H      -6.624338      1.655583      8.762187
  H      -5.638773     -1.126298      4.245442
  H     -10.185412     -0.604302      4.384367
  H     -11.799613      0.387686      6.018504
  H     -10.964885      1.393955      8.135365
  H      -8.563170      1.448326      8.636152
  N      -2.203405      3.795875      4.543935
  N      -2.550722      4.384866      3.554550
  H      -1.968524      5.226369      3.353055
92
Coordinates from ORCA-job orca E -6254.617302962058
  N      -2.612507      4.365055      7.133602
  Mo     -2.110247      2.724156      6.169216
  N      -2.367229      1.400212      7.658118
  C      -1.305293      1.331543      8.656077
  C      -0.645027      2.690659      8.840896
  N      -0.314910      3.296584      7.519980
  C      -0.297115      4.781102      7.571557
  C      -1.718085      5.297081      7.763479
  C       0.946266      2.771897      6.939508
  C       0.734537      2.649143      5.427344
  N      -0.503183      1.925712      5.277707
  H      -1.810564      6.308263      7.322315
  H      -1.962706      5.409508      8.840064
  H       0.113707      5.132302      6.616281
  H       0.370902      5.123250      8.379720
  H       1.578089      2.125869      4.951677
  H       0.663544      3.652554      4.970014
  H       1.129810      1.773863      7.358833
  H       1.790266      3.426803      7.208629
  H      -1.699624      1.007571      9.635409
  H      -0.552828      0.569247      8.361800
  H      -1.347208      3.365564      9.345568
  H       0.266169      2.616813      9.457534
  C      -4.034136      4.607228      7.248553
  C      -4.773610      3.740910      6.271482
  C      -5.997980      3.986678      5.782538
  C      -6.673998      3.238634      4.722555
  N      -5.917311      2.502896      3.907916
  C      -6.530638      1.917282      2.851621
  N      -7.802007      2.003668      2.507933
  C      -8.607555      2.720729      3.343985
  C      -9.987720      2.825787      3.046204
  C     -10.823156      3.530723      3.887015
  C     -10.315091      4.149261      5.053073
  C      -8.972727      4.069264      5.363306
  C      -8.085670      3.363626      4.513758
  C      -0.452009      0.586827      4.693262
  C      -1.395566     -0.392458      5.327091
  C      -2.422120     -1.038834      4.737216
  C      -2.986441     -0.778876      3.414520
  N      -2.859304      0.454643      2.912660
  C      -3.438373      0.707101      1.716955
  N      -4.164950     -0.114594      0.982523
  C      -4.314065     -1.383429      1.465873
  C      -5.088361     -2.310332      0.727271
  C      -5.229713     -3.605672      1.179106
  C      -4.598030     -4.023287      2.373865
  C      -3.846690     -3.137604      3.119895
  C      -3.703075     -1.792582      2.696625
  C      -3.438236      0.422123      7.841119
  C      -4.614190      1.061117      8.520808
  C      -5.909402      1.056574      8.137838
  C      -6.520830      0.412772      6.975402
  N      -5.741485     -0.197476      6.076392
  C      -6.326755     -0.744535      4.989025
  N      -7.609749     -0.756776      4.684418
  C      -8.442206     -0.149017      5.581130
  C      -9.830086     -0.119827      5.302336
  C     -10.702519      0.474871      6.188403
  C     -10.221985      1.056649      7.383890
  C      -8.873245      1.052397      7.674729
  C      -7.945465      0.459380      6.781039
  H      -4.265903      5.672363      7.054140
  H      -4.376383      4.388776      8.285787
  H      -4.336674      2.762073      5.948773
  H      -6.520661      4.871912      6.158837
  H      -5.882107      1.328419      2.196832
  H     -10.356144      2.328223      2.148442
  H     -11.887426      3.610068      3.659346
  H     -10.994042      4.692667      5.711953
  H      -8.600806      4.539162      6.274563
  H       0.573389      0.186225      4.806056
  H      -0.672780      0.675841      3.617705
  H      -1.157782     -0.665191      6.358365
  H      -2.909466     -1.827751      5.314179
  H      -3.312092      1.726759      1.340362
  H      -5.553582     -1.966162     -0.197038
  H      -5.827095     -4.319759      0.610227
  H      -4.706134     -5.056877      2.705751
  H      -3.356136     -3.483149      4.030189
  H      -3.073419     -0.416816      8.465125
  H      -3.750248      0.004009      6.879066
  H      -4.369091      1.621753      9.430252
  H      -6.594962      1.622718      8.768657
  H      -5.641803     -1.220330      4.279340
  H     -10.172032     -0.576868      4.373158
  H     -11.771605      0.496707      5.971326
  H     -10.926191      1.514351      8.080293
  H      -8.529927      1.503504      8.605209
  N      -2.232825      3.691872      4.478825
  N      -2.634559      4.180566      3.456366
  H      -2.099569      5.040744      3.189372
92
Coordinates from ORCA-job orca E -6254.620403569586
  N      -2.624510      4.340026      7.093679
  Mo     -2.100334      2.702167      6.151269
  N      -2.353650      1.379190      7.634252
  C      -1.301456      1.322802      8.643849
  C      -0.660168      2.690746      8.836580
  N      -0.322456      3.300784      7.518580
  C      -0.323135      4.785785      7.566885
  C      -1.752421      5.281026      7.743610
  C       0.951628      2.792300      6.953375
  C       0.757444      2.663064      5.439072
  N      -0.469396      1.921422      5.280930
  H      -1.855239      6.293564      7.308956
  H      -2.013206      5.380269      8.817637
  H       0.090575      5.140913      6.614030
  H       0.331345      5.141375      8.380392
  H       1.613484      2.147443      4.977264
  H       0.679403      3.663094      4.975674
  H       1.143256      1.796149      7.373912
  H       1.785337      3.457290      7.229827
  H      -1.700521      0.993881      9.619611
  H      -0.535324      0.571602      8.356724
  H      -1.377285      3.354694      9.335018
  H       0.243911      2.625899      9.464605
  C      -4.051785      4.560142      7.203466
  C      -4.788878      3.690175      6.225530
  C      -6.021290      3.949938      5.762090
  C      -6.740137      3.221538      4.716843
  N      -6.026197      2.462398      3.885422
  C      -6.679308      1.904286      2.836895
  N      -7.953948      2.040949      2.514634
  C      -8.716861      2.780841      3.370321
  C     -10.097785      2.938948      3.098591
  C     -10.892783      3.664094      3.961412
  C     -10.341992      4.251965      5.124419
  C      -8.997622      4.122101      5.408447
  C      -8.150725      3.394811      4.535479
  C      -0.391420      0.578916      4.709794
  C      -1.308107     -0.417437      5.358619
  C      -2.339446     -1.072076      4.788126
  C      -2.941072     -0.787762      3.486582
  N      -2.870419      0.467970      3.032229
  C      -3.490358      0.745005      1.861789
  N      -4.201796     -0.076742      1.109916
  C      -4.291935     -1.367742      1.546910
  C      -5.050026     -2.296405      0.793387
  C      -5.137355     -3.610312      1.204982
  C      -4.467114     -4.045489      2.373040
  C      -3.729359     -3.159361      3.132375
  C      -3.639788     -1.797414      2.749351
  C      -3.415719      0.388437      7.800089
  C      -4.594078      1.003344      8.499525
  C      -5.890224      1.000240      8.119654
  C      -6.504811      0.370027      6.951347
  N      -5.733302     -0.267714      6.065067
  C      -6.323046     -0.803176      4.973682
  N      -7.603459     -0.780754      4.654100
  C      -8.427159     -0.141488      5.536680
  C      -9.809555     -0.067958      5.238750
  C     -10.672497      0.565567      6.107164
  C     -10.187709      1.140741      7.304622
  C      -8.844303      1.091426      7.614945
  C      -7.924901      0.458944      6.739088
  H      -4.297642      5.622060      7.011526
  H      -4.392211      4.335250      8.239891
  H      -4.368145      2.706799      5.900280
  H      -6.522803      4.843324      6.149028
  H      -6.064131      1.297049      2.166949
  H     -10.499810      2.463401      2.203075
  H     -11.957695      3.782555      3.753638
  H     -10.988731      4.811723      5.802111
  H      -8.593239      4.569086      6.317582
  H       0.641738      0.200519      4.828224
  H      -0.609945      0.650726      3.632435
  H      -1.038529     -0.694866      6.381261
  H      -2.800700     -1.878508      5.362510
  H      -3.423204      1.785039      1.529175
  H      -5.548245     -1.938430     -0.108438
  H      -5.723250     -4.325248      0.624975
  H      -4.534886     -5.092203      2.673494
  H      -3.209486     -3.513138      4.023501
  H      -3.041202     -0.464484      8.398590
  H      -3.730524     -0.010210      6.829586
  H      -4.346810      1.553872      9.414741
  H      -6.573571      1.561191      8.757513
  H      -5.647566     -1.304193      4.273067
  H     -10.154027     -0.520139      4.307938
  H     -11.736868      0.624261      5.873674
  H     -10.884359      1.629773      7.987484
  H      -8.499462      1.539952      8.546123
  N      -2.265974      3.604601      4.414183
  N      -2.710160      3.985507      3.362695
  H      -2.225315      4.854670      3.022212
92
Coordinates from ORCA-job orca E -6254.625120957405
  N      -2.629869      4.318174      7.048160
  Mo     -2.086751      2.683162      6.128723
  N      -2.340582      1.362509      7.599554
  C      -1.301409      1.314920      8.627387
  C      -0.679683      2.690843      8.834238
  N      -0.329505      3.306655      7.519902
  C      -0.344948      4.792982      7.565509
  C      -1.782585      5.269993      7.719441
  C       0.959213      2.812617      6.973852
  C       0.786421      2.676999      5.456945
  N      -0.431240      1.917402      5.287891
  H      -1.894587      6.282116      7.287718
  H      -2.065119      5.357589      8.788698
  H       0.075501      5.151358      6.616415
  H       0.293348      5.160245      8.386516
  H       1.655579      2.167658      5.012507
  H       0.704390      3.672941      4.986341
  H       1.156288      1.818044      7.395958
  H       1.783087      3.486340      7.258429
  H      -1.709742      0.979168      9.596677
  H      -0.520875      0.575792      8.348873
  H      -1.413344      3.342491      9.325161
  H       0.214397      2.632489      9.476954
  C      -4.064830      4.521481      7.149116
  C      -4.801460      3.647997      6.169173
  C      -6.041964      3.924289      5.737033
  C      -6.809318      3.217608      4.709638
  N      -6.144570      2.437781      3.857830
  C      -6.843527      1.907597      2.821683
  N      -8.122972      2.093947      2.530934
  C      -8.834657      2.854229      3.411752
  C     -10.216651      3.065426      3.177618
  C     -10.963444      3.808967      4.066924
  C     -10.362524      4.365616      5.221853
  C      -9.016747      4.186298      5.468809
  C      -8.217447      3.438796      4.566391
  C      -0.325753      0.571692      4.730036
  C      -1.208524     -0.447784      5.393641
  C      -2.242191     -1.114729      4.844929
  C      -2.892576     -0.801311      3.570799
  N      -2.889376      0.474319      3.175287
  C      -3.566901      0.777788      2.041628
  N      -4.268249     -0.042495      1.274005
  C      -4.285464     -1.354162      1.654372
  C      -5.029997     -2.285543      0.889362
  C      -5.049840     -3.616770      1.252658
  C      -4.325047     -4.068744      2.382951
  C      -3.598346     -3.181657      3.151814
  C      -3.575914     -1.804004      2.816012
  C      -3.396883      0.359578      7.746449
  C      -4.581730      0.946716      8.461001
  C      -5.877375      0.940886      8.079974
  C      -6.490981      0.321732      6.903189
  N      -5.724302     -0.338308      6.030583
  C      -6.315400     -0.862458      4.933116
  N      -7.592650     -0.810332      4.596416
  C      -8.409356     -0.144387      5.464869
  C      -9.785266     -0.032086      5.147299
  C     -10.639791      0.634739      5.998505
  C     -10.153622      1.203524      7.199585
  C      -8.817513      1.114574      7.530475
  C      -7.904860      0.447704      6.671814
  H      -4.320040      5.580400      6.957069
  H      -4.405710      4.293568      8.184209
  H      -4.393098      2.661727      5.845760
  H      -6.518307      4.825765      6.138124
  H      -6.267392      1.283232      2.132950
  H     -10.658277      2.612858      2.288476
  H     -12.028729      3.965668      3.886620
  H     -10.970584      4.940540      5.922723
  H      -8.574295      4.609725      6.371597
  H       0.715604      0.218376      4.854237
  H      -0.541253      0.625812      3.651018
  H      -0.901998     -0.729023      6.405546
  H      -2.669788     -1.943478      5.413430
  H      -3.571394      1.835403      1.763881
  H      -5.574169     -1.915364      0.019212
  H      -5.626336     -4.332674      0.663969
  H      -4.342466     -5.127702      2.646029
  H      -3.036900     -3.540540      4.015905
  H      -3.012624     -0.503560      8.323073
  H      -3.709128     -0.023827      6.767361
  H      -4.337098      1.488028      9.382695
  H      -6.561531      1.495886      8.722254
  H      -5.648415     -1.383861      4.240629
  H     -10.129752     -0.479508      4.213891
  H     -11.698172      0.725872      5.747822
  H     -10.843502      1.719883      7.869467
  H      -8.474433      1.560740      8.463392
  N      -2.295214      3.520465      4.339401
  N      -2.767199      3.772422      3.259285
  H      -2.335508      4.638560      2.828723
92
Coordinates from ORCA-job orca E -6254.623902386767
  N      -2.626902      4.306593      7.001609
  Mo     -2.075073      2.673210      6.099945
  N      -2.334666      1.357027      7.545032
  C      -1.308842      1.305139      8.601478
  C      -0.704095      2.685887      8.836522
  N      -0.336339      3.313274      7.526233
  C      -0.357883      4.804230      7.573147
  C      -1.803929      5.270050      7.697072
  C       0.967977      2.827348      7.000057
  C       0.818256      2.687751      5.480082
  N      -0.398876      1.914646      5.298088
  H      -1.922781      6.280325      7.265558
  H      -2.114932      5.346135      8.758442
  H       0.073447      5.165807      6.629538
  H       0.264353      5.176255      8.403498
  H       1.698400      2.179078      5.056035
  H       0.740284      3.678820      5.001249
  H       1.163531      1.832680      7.422840
  H       1.786101      3.504327      7.292798
  H      -1.732538      0.957323      9.558804
  H      -0.516254      0.577773      8.329215
  H      -1.453654      3.324144      9.321585
  H       0.177231      2.626383      9.496151
  C      -4.075021      4.505734      7.093662
  C      -4.815863      3.632121      6.106500
  C      -6.061925      3.931124      5.711487
  C      -6.881935      3.252829      4.697080
  N      -6.271397      2.468733      3.812541
  C      -7.025021      1.972511      2.790346
  N      -8.314862      2.202770      2.551922
  C      -8.963512      2.966663      3.474518
  C     -10.349873      3.225938      3.301480
  C     -11.038436      3.972824      4.231044
  C     -10.376223      4.491583      5.373880
  C      -9.028710      4.269019      5.562165
  C      -8.286434      3.515274      4.612610
  C      -0.269842      0.564116      4.754958
  C      -1.111881     -0.485118      5.431482
  C      -2.135347     -1.175588      4.900925
  C      -2.835463     -0.839247      3.649243
  N      -2.910942      0.445158      3.311968
  C      -3.650522      0.758912      2.214698
  N      -4.333795     -0.072439      1.433052
  C      -4.260443     -1.395698      1.761879
  C      -4.976940     -2.348221      0.992223
  C      -4.908911     -3.688207      1.315405
  C      -4.122695     -4.134142      2.410811
  C      -3.422274     -3.228989      3.181796
  C      -3.489288     -1.843405      2.882666
  C      -3.393121      0.341275      7.672220
  C      -4.589467      0.891312      8.400103
  C      -5.883638      0.880082      8.015970
  C      -6.496404      0.282666      6.819945
  N      -5.731313     -0.371094      5.946010
  C      -6.325090     -0.868013      4.834244
  N      -7.602689     -0.793934      4.487220
  C      -8.412908     -0.129354      5.360299
  C      -9.786380      0.011037      5.036919
  C     -10.632501      0.680648      5.891987
  C     -10.142816      1.223885      7.106136
  C      -8.812209      1.106070      7.445654
  C      -7.905087      0.434203      6.581916
  H      -4.330363      5.563440      6.902622
  H      -4.416597      4.276106      8.126225
  H      -4.404847      2.649854      5.791205
  H      -6.507732      4.837107      6.138055
  H      -6.495097      1.342518      2.070110
  H     -10.840228      2.803153      2.422576
  H     -12.105319      4.161569      4.093022
  H     -10.937084      5.070439      6.110513
  H      -8.539850      4.662729      6.454252
  H       0.778973      0.237195      4.889250
  H      -0.478647      0.599358      3.673777
  H      -0.769079     -0.762528      6.434093
  H      -2.521796     -2.030984      5.458141
  H      -3.741948      1.824594      1.992764
  H      -5.572338     -1.985970      0.152182
  H      -5.464939     -4.417536      0.722721
  H      -4.073289     -5.199465      2.643329
  H      -2.813153     -3.569110      4.021725
  H      -2.996727     -0.526514      8.231801
  H      -3.694633     -0.031855      6.682901
  H      -4.352896      1.417881      9.332813
  H      -6.570262      1.420456      8.668150
  H      -5.666112     -1.385073      4.133533
  H     -10.132321     -0.416352      4.094197
  H     -11.687303      0.795177      5.634394
  H     -10.826241      1.744027      7.780197
  H      -8.471797      1.534333      8.387632
  N      -2.320843      3.467537      4.253021
  N      -2.791586      3.575936      3.142343
  H      -2.415322      4.421133      2.598632
92
Coordinates from ORCA-job orca E -6254.627625675154
  N      -2.661541      4.297848      7.025656
  Mo     -2.096139      2.691364      6.088706
  N      -2.336421      1.328796      7.507551
  C      -1.309009      1.261584      8.545936
  C      -0.713323      2.641573      8.806700
  N      -0.358471      3.302806      7.516857
  C      -0.397299      4.786274      7.603464
  C      -1.843466      5.232229      7.756768
  C       0.942005      2.845761      6.971693
  C       0.786001      2.744851      5.449860
  N      -0.416757      1.967312      5.255064
  H      -1.969098      6.260377      7.370663
  H      -2.145090      5.262387      8.823730
  H       0.023544      5.178172      6.667859
  H       0.226589      5.142966      8.439870
  H       1.667954      2.255482      5.008382
  H       0.693818      3.747246      4.996148
  H       1.149978      1.842373      7.366722
  H       1.753544      3.522845      7.281853
  H      -1.722463      0.887166      9.498513
  H      -0.513668      0.546319      8.250692
  H      -1.463497      3.264100      9.310283
  H       0.172776      2.574211      9.459172
  C      -4.102263      4.467034      7.133047
  C      -4.839365      3.621083      6.126535
  C      -6.089689      3.924178      5.739303
  C      -6.914978      3.261304      4.726574
  N      -6.318294      2.452794      3.850956
  C      -7.075827      1.967953      2.832279
  N      -8.351101      2.229331      2.578426
  C      -8.993363      3.018040      3.485783
  C     -10.368101      3.307908      3.293255
  C     -11.050159      4.074056      4.214061
  C     -10.389626      4.577486      5.361097
  C      -9.048975      4.324381      5.565940
  C      -8.314167      3.553346      4.628461
  C      -0.268653      0.622693      4.702147
  C      -1.073929     -0.436720      5.404574
  C      -2.099859     -1.152742      4.908446
  C      -2.821971     -0.865366      3.666038
  N      -2.938986      0.414562      3.308125
  C      -3.682530      0.686382      2.207440
  N      -4.332423     -0.173601      1.435815
  C      -4.224815     -1.490556      1.780049
  C      -4.911005     -2.466423      1.015606
  C      -4.810598     -3.800995      1.351839
  C      -4.019878     -4.213644      2.453103
  C      -3.345750     -3.284009      3.219089
  C      -3.446153     -1.903330      2.909809
  C      -3.381048      0.308277      7.604106
  C      -4.558272      0.836370      8.375350
  C      -5.859098      0.841966      8.013939
  C      -6.486491      0.272114      6.819620
  N      -5.740590     -0.414483      5.949805
  C      -6.344543     -0.903406      4.843201
  N      -7.616270     -0.794820      4.496465
  C      -8.410441     -0.097421      5.360984
  C      -9.776179      0.080730      5.029789
  C     -10.605736      0.788097      5.872378
  C     -10.105186      1.329666      7.080038
  C      -8.779719      1.172812      7.426680
  C      -7.890731      0.464045      6.576347
  H      -4.376551      5.526885      6.980672
  H      -4.433063      4.195891      8.160571
  H      -4.446594      2.641734      5.769338
  H      -6.535459      4.825209      6.175235
  H      -6.559034      1.312271      2.126111
  H     -10.857313      2.893379      2.410569
  H     -12.110173      4.288508      4.065581
  H     -10.946470      5.169942      6.089214
  H      -8.560702      4.707398      6.462865
  H       0.789951      0.321076      4.814863
  H      -0.499410      0.650830      3.624991
  H      -0.695625     -0.708104      6.394734
  H      -2.457351     -2.004363      5.490952
  H      -3.793870      1.745850      1.966794
  H      -5.510264     -2.127267      0.169466
  H      -5.343737     -4.550544      0.764363
  H      -3.944915     -5.274906      2.695433
  H      -2.733872     -3.605601      4.063006
  H      -2.978790     -0.590952      8.108422
  H      -3.706751     -0.009905      6.605935
  H      -4.300835      1.334892      9.317316
  H      -6.534620      1.366463      8.689700
  H      -5.697949     -1.450964      4.151930
  H     -10.130895     -0.345976      4.090711
  H     -11.654567      0.933974      5.608634
  H     -10.775323      1.879127      7.743355
  H      -8.427458      1.601101      8.364243
  N      -2.339732      3.494477      4.270671
  N      -2.839351      3.630640      3.181552
  H      -2.470217      4.492196      2.684246
92
Coordinates from ORCA-job orca E -6254.628218639536
  N      -2.653753      4.323423      7.054860
  Mo     -2.097019      2.729143      6.082588
  N      -2.350628      1.340959      7.467463
  C      -1.325806      1.235100      8.506407
  C      -0.718240      2.599993      8.801118
  N      -0.358430      3.288530      7.529774
  C      -0.386982      4.768440      7.656687
  C      -1.830593      5.221044      7.823271
  C       0.935593      2.833172      6.969397
  C       0.773095      2.772252      5.447103
  N      -0.434264      2.009250      5.234517
  H      -1.946050      6.264232      7.475546
  H      -2.136818      5.212878      8.888827
  H       0.037258      5.181431      6.732310
  H       0.242689      5.093167      8.501209
  H       1.648696      2.289191      4.987258
  H       0.684544      3.785594      5.020068
  H       1.135570      1.819886      7.341315
  H       1.752567      3.496233      7.294393
  H      -1.748974      0.841401      9.446405
  H      -0.541194      0.516563      8.194899
  H      -1.461591      3.220169      9.316745
  H       0.167552      2.511862      9.451201
  C      -4.091705      4.491331      7.170582
  C      -4.823532      3.674882      6.138262
  C      -6.061676      3.986498      5.728041
  C      -6.849218      3.302742      4.697769
  N      -6.214418      2.480407      3.862875
  C      -6.939476      1.945308      2.847280
  N      -8.211802      2.168386      2.562408
  C      -8.889945      2.973382      3.427266
  C     -10.267303      3.221913      3.197693
  C     -10.986608      3.999525      4.077337
  C     -10.364262      4.556889      5.220477
  C      -9.023384      4.344871      5.460329
  C      -8.250640      3.564249      4.562900
  C      -0.296090      0.670593      4.653214
  C      -1.079796     -0.410832      5.346094
  C      -2.110000     -1.126322      4.859004
  C      -2.841719     -0.856294      3.615935
  N      -2.927864      0.411802      3.214476
  C      -3.640567      0.661564      2.087948
  N      -4.291860     -0.209342      1.334420
  C      -4.221107     -1.515473      1.725900
  C      -4.908556     -2.502028      0.976577
  C      -4.837966     -3.826436      1.351764
  C      -4.074176     -4.220353      2.477364
  C      -3.398769     -3.280930      3.227832
  C      -3.471439     -1.908384      2.880257
  C      -3.413446      0.337326      7.549012
  C      -4.565185      0.846064      8.367707
  C      -5.877702      0.850127      8.051889
  C      -6.534217      0.294871      6.865394
  N      -5.801492     -0.374239      5.971929
  C      -6.426131     -0.864474      4.878831
  N      -7.707631     -0.776358      4.571393
  C      -8.489868     -0.100468      5.463756
  C      -9.870043      0.044111      5.180240
  C     -10.688637      0.724487      6.053713
  C     -10.162486      1.276243      7.244527
  C      -8.822940      1.151844      7.546143
  C      -7.947122      0.466929      6.664696
  H      -4.360334      5.557053      7.048830
  H      -4.421968      4.191013      8.189114
  H      -4.411344      2.712243      5.764114
  H      -6.519488      4.880244      6.163451
  H      -6.402552      1.262262      2.184455
  H     -10.727588      2.766561      2.320284
  H     -12.047473      4.182256      3.900240
  H     -10.951807      5.156953      5.916381
  H      -8.564583      4.766452      6.354226
  H       0.766497      0.376871      4.742593
  H      -0.546815      0.715299      3.580995
  H      -0.684027     -0.697573      6.323847
  H      -2.463396     -1.972731      5.450497
  H      -3.691469      1.711715      1.795539
  H      -5.483806     -2.178328      0.108826
  H      -5.371605     -4.583433      0.775491
  H      -4.020778     -5.275078      2.749414
  H      -2.805308     -3.589921      4.087779
  H      -3.010853     -0.583039      8.013624
  H      -3.759603      0.060456      6.547659
  H      -4.282416      1.316484      9.316004
  H      -6.538013      1.339881      8.767297
  H      -5.783722     -1.392556      4.167193
  H     -10.245406     -0.387932      4.252440
  H     -11.748797      0.843111      5.827331
  H     -10.823923      1.806257      7.930665
  H      -8.449927      1.585366      8.472745
  N      -2.290679      3.609384      4.311112
  N      -2.766910      3.822483      3.219931
  H      -2.386092      4.696321      2.771445
92
Coordinates from ORCA-job orca E -6254.630447563906
  N      -2.662272      4.303061      7.019742
  Mo     -2.084154      2.713442      6.061473
  N      -2.336609      1.319904      7.444563
  C      -1.323440      1.223301      8.490764
  C      -0.729772      2.593256      8.791214
  N      -0.363644      3.289422      7.526764
  C      -0.410857      4.766826      7.657169
  C      -1.859673      5.198946      7.811408
  C       0.940514      2.852598      6.978885
  C       0.793435      2.792652      5.454086
  N      -0.399893      2.013914      5.227709
  H      -1.982713      6.245851      7.477751
  H      -2.177966      5.171398      8.873572
  H       0.015998      5.188227      6.737420
  H       0.204695      5.100995      8.509152
  H       1.680550      2.322870      5.002346
  H       0.694783      3.806744      5.029393
  H       1.151815      1.840186      7.347868
  H       1.745929      3.525379      7.313533
  H      -1.750817      0.825331      9.427655
  H      -0.528043      0.512883      8.186545
  H      -1.485203      3.202611      9.302439
  H       0.149963      2.510754      9.450747
  C      -4.101524      4.446375      7.129916
  C      -4.824848      3.628447      6.093875
  C      -6.067985      3.943479      5.697284
  C      -6.870303      3.266030      4.680452
  N      -6.248907      2.434083      3.844003
  C      -6.980498      1.907553      2.831861
  N      -8.248882      2.149021      2.543711
  C      -8.918518      2.963509      3.408537
  C     -10.291359      3.229493      3.178035
  C     -11.002085      4.013644      4.061644
  C     -10.372632      4.558909      5.205961
  C      -9.033161      4.330662      5.445301
  C      -8.269631      3.543513      4.546391
  C      -0.236065      0.675772      4.653520
  C      -0.989593     -0.417916      5.360272
  C      -2.035466     -1.132010      4.901762
  C      -2.814041     -0.833225      3.698905
  N      -2.921290      0.451362      3.348382
  C      -3.670556      0.739102      2.255774
  N      -4.340399     -0.105797      1.490719
  C      -4.254644     -1.426029      1.829807
  C      -4.965122     -2.383030      1.064920
  C      -4.884364     -3.721434      1.388343
  C      -4.088051     -4.156325      2.474964
  C      -3.387798     -3.245772      3.240027
  C      -3.467934     -1.860501      2.946459
  C      -3.393977      0.314096      7.510594
  C      -4.540625      0.806870      8.347770
  C      -5.856507      0.808221      8.042913
  C      -6.520263      0.254027      6.863526
  N      -5.803066     -0.450412      5.982418
  C      -6.436646     -0.942519      4.895366
  N      -7.715547     -0.831513      4.585116
  C      -8.483347     -0.118737      5.462346
  C      -9.857625      0.056684      5.169699
  C     -10.660159      0.783082      6.022970
  C     -10.121614      1.350054      7.200766
  C      -8.786491      1.193739      7.510981
  C      -7.927708      0.461156      6.651710
  H      -4.387085      5.508446      7.013335
  H      -4.432035      4.135525      8.146553
  H      -4.428500      2.661586      5.709371
  H      -6.521448      4.838705      6.134996
  H      -6.450043      1.221074      2.167681
  H     -10.756761      2.782307      2.298799
  H     -12.061010      4.210339      3.885737
  H     -10.953203      5.163552      5.904435
  H      -8.568899      4.744070      6.340969
  H       0.833047      0.402956      4.730545
  H      -0.498341      0.711190      3.584290
  H      -0.557400     -0.713102      6.320343
  H      -2.365725     -1.988990      5.492812
  H      -3.740294      1.800612      2.009234
  H      -5.566865     -2.026706      0.228061
  H      -5.436271     -4.456843      0.800774
  H      -4.028922     -5.220787      2.706348
  H      -2.770691     -3.588523      4.070669
  H      -2.989162     -0.620598      7.944457
  H      -3.751227      0.061034      6.507005
  H      -4.249537      1.271395      9.296844
  H      -6.512823      1.294007      8.765259
  H      -5.806731     -1.497932      4.192916
  H     -10.241658     -0.386621      4.250408
  H     -11.715818      0.927363      5.788752
  H     -10.769465      1.917618      7.870359
  H      -8.402761      1.641939      8.426749
  N      -2.302903      3.533457      4.259849
  N      -2.800215      3.663899      3.169091
  H      -2.448390      4.531210      2.684284
92
Coordinates from ORCA-job orca E -6254.630352294113
  N      -2.677515      4.293601      7.026005
  Mo     -2.093064      2.729031      6.032616
  N      -2.330605      1.306908      7.362660
  C      -1.315100      1.179256      8.420227
  C      -0.734604      2.544840      8.771726
  N      -0.373749      3.288145      7.524263
  C      -0.435505      4.766921      7.695787
  C      -1.891392      5.176538      7.857447
  C       0.940196      2.882131      6.961679
  C       0.792522      2.860657      5.434456
  N      -0.399300      2.066483      5.192769
  H      -2.030861      6.232000      7.561822
  H      -2.217868      5.102739      8.914593
  H      -0.016110      5.218895      6.786116
  H       0.177203      5.086480      8.555158
  H       1.687069      2.413721      4.972799
  H       0.680107      3.882698      5.034125
  H       1.164132      1.861739      7.301254
  H       1.740144      3.554403      7.310710
  H      -1.743996      0.747144      9.340403
  H      -0.513106      0.486199      8.094900
  H      -1.498915      3.125806      9.303470
  H       0.143653      2.448310      9.431541
  C      -4.128541      4.415972      7.156626
  C      -4.852255      3.615173      6.099829
  C      -6.105060      3.939555      5.743225
  C      -6.951720      3.293274      4.731909
  N      -6.384008      2.452534      3.869838
  C      -7.166724      1.961915      2.868737
  N      -8.439042      2.260039      2.617802
  C      -9.045486      3.089716      3.511988
  C     -10.414173      3.421421      3.325885
  C     -11.064109      4.222595      4.238574
  C     -10.378752      4.724986      5.374746
  C      -9.045324      4.434535      5.572559
  C      -8.341779      3.624443      4.640648
  C      -0.212664      0.732507      4.616772
  C      -0.889249     -0.393363      5.354556
  C      -1.915596     -1.156265      4.941336
  C      -2.763170     -0.886115      3.770240
  N      -2.970466      0.388294      3.445467
  C      -3.791282      0.637757      2.388629
  N      -4.446318     -0.247699      1.647734
  C      -4.259571     -1.559941      1.976944
  C      -4.947916     -2.565015      1.250366
  C      -4.764583     -3.895076      1.569775
  C      -3.884809     -4.277167      2.616002
  C      -3.205709     -3.320096      3.342559
  C      -3.390581     -1.943811      3.049589
  C      -3.391765      0.289784      7.399249
  C      -4.546421      0.732174      8.254158
  C      -5.859999      0.721603      7.942924
  C      -6.512296      0.184693      6.741673
  N      -5.797019     -0.546182      5.884603
  C      -6.422341     -1.019774      4.780323
  N      -7.691304     -0.864440      4.433407
  C      -8.450599     -0.117590      5.286839
  C      -9.808522      0.117642      4.954251
  C     -10.598852      0.887961      5.778537
  C     -10.066526      1.442505      6.968762
  C      -8.749850      1.229246      7.318902
  C      -7.901944      0.447259      6.489654
  H      -4.432430      5.475513      7.076759
  H      -4.440399      4.068509      8.166385
  H      -4.430155      2.671007      5.693501
  H      -6.541399      4.821611      6.224244
  H      -6.680171      1.270803      2.174815
  H     -10.924118      3.008150      2.453532
  H     -12.118734      4.467002      4.092948
  H     -10.911019      5.345646      6.098598
  H      -8.538293      4.817869      6.459398
  H       0.867591      0.498422      4.659168
  H      -0.511798      0.755949      3.557609
  H      -0.396536     -0.668753      6.293528
  H      -2.172339     -2.035831      5.535604
  H      -3.955322      1.693793      2.164681
  H      -5.615681     -2.251083      0.445879
  H      -5.299682     -4.665921      1.011048
  H      -3.745674     -5.335344      2.845368
  H      -2.522766     -3.612769      4.142170
  H      -2.977430     -0.658295      7.792099
  H      -3.747743      0.072374      6.383121
  H      -4.263883      1.181771      9.213958
  H      -6.524890      1.191027      8.669086
  H      -5.800667     -1.602584      4.095700
  H     -10.186625     -0.315582      4.026483
  H     -11.640743      1.078073      5.512127
  H     -10.704829      2.048187      7.615475
  H      -8.372571      1.674713      8.239169
  N      -2.346120      3.591736      4.215930
  N      -2.832794      3.669060      3.111083
  H      -2.517536      4.541650      2.578512
92
Coordinates from ORCA-job orca E -6254.633435077969
  N      -2.685318      4.288303      7.019768
  Mo     -2.088499      2.734164      6.018002
  N      -2.333477      1.294344      7.334667
  C      -1.328229      1.155621      8.390611
  C      -0.749898      2.515306      8.758434
  N      -0.383711      3.274529      7.528202
  C      -0.453743      4.745959      7.722632
  C      -1.910316      5.145638      7.882649
  C       0.931189      2.883411      6.967802
  C       0.789626      2.885954      5.440786
  N      -0.389434      2.090584      5.177251
  H      -2.048233      6.209537      7.616927
  H      -2.245170      5.040814      8.934699
  H      -0.030169      5.213510      6.823391
  H       0.151748      5.054766      8.591170
  H       1.688377      2.454943      4.973320
  H       0.669332      3.914258      5.059552
  H       1.160293      1.859690      7.292894
  H       1.724364      3.555209      7.332564
  H      -1.763187      0.712722      9.303103
  H      -0.526164      0.465239      8.061935
  H      -1.516914      3.089994      9.292559
  H       0.125400      2.412639      9.421095
  C      -4.131230      4.389936      7.145615
  C      -4.846353      3.605431      6.075547
  C      -6.095245      3.934791      5.708883
  C      -6.923650      3.279074      4.694901
  N      -6.337315      2.423856      3.857423
  C      -7.096801      1.914605      2.853998
  N      -8.360674      2.200991      2.574096
  C      -8.991288      3.044224      3.439353
  C     -10.356144      3.361292      3.218453
  C     -11.030467      4.173493      4.104248
  C     -10.372443      4.699621      5.243114
  C      -9.040830      4.423280      5.472834
  C      -8.313305      3.603698      4.570989
  C      -0.189480      0.763530      4.584396
  C      -0.836102     -0.380140      5.319998
  C      -1.875813     -1.138294      4.928151
  C      -2.751133     -0.858327      3.786230
  N      -2.949274      0.422801      3.470309
  C      -3.769147      0.687129      2.419143
  N      -4.432365     -0.184001      1.675733
  C      -4.265643     -1.501307      1.996003
  C      -4.972445     -2.487308      1.263869
  C      -4.812176     -3.822366      1.572847
  C      -3.937989     -4.225826      2.612439
  C      -3.239282     -3.286700      3.343556
  C      -3.399273     -1.905993      3.062903
  C      -3.396171      0.287922      7.353854
  C      -4.524190      0.708317      8.253632
  C      -5.847619      0.698108      7.985724
  C      -6.526751      0.180981      6.796476
  N      -5.832775     -0.555053      5.924145
  C      -6.479420     -1.020034      4.831034
  N      -7.752087     -0.858013      4.512109
  C      -8.493102     -0.108342      5.380911
  C      -9.856327      0.128613      5.077230
  C     -10.628018      0.903090      5.916128
  C     -10.069310      1.460928      7.090141
  C      -8.745546      1.244196      7.412307
  C      -7.919281      0.455703      6.570071
  H      -4.443603      5.448733      7.084022
  H      -4.444792      4.021397      8.147835
  H      -4.433592      2.664284      5.650545
  H      -6.538287      4.815386      6.184476
  H      -6.597907      1.205940      2.188295
  H     -10.844731      2.929172      2.343817
  H     -12.083016      4.408266      3.934589
  H     -10.924756      5.327704      5.944301
  H      -8.555045      4.824245      6.362957
  H       0.895112      0.550498      4.604413
  H      -0.506923      0.791133      3.530320
  H      -0.314190     -0.672688      6.236513
  H      -2.117392     -2.021653      5.523253
  H      -3.906177      1.746787      2.196434
  H      -5.636386     -2.155618      0.464267
  H      -5.361769     -4.579738      1.010936
  H      -3.818567     -5.287533      2.834188
  H      -2.562658     -3.600377      4.139308
  H      -2.981167     -0.679015      7.697424
  H      -3.776656      0.110799      6.340257
  H      -4.213641      1.133367      9.215194
  H      -6.494527      1.139500      8.744735
  H      -5.868925     -1.601429      4.133411
  H     -10.255001     -0.305447      4.159336
  H     -11.674203      1.095285      5.672207
  H     -10.691836      2.071643      7.746198
  H      -8.344584      1.693021      8.320692
  N      -2.329743      3.589228      4.216605
  N      -2.830505      3.664892      3.118946
  H      -2.523678      4.537579      2.601837
92
Coordinates from ORCA-job orca E -6254.634803086089
  N      -2.692714      4.279049      7.017843
  Mo     -2.084855      2.741793      5.995914
  N      -2.335312      1.280401      7.284687
  C      -1.340717      1.123032      8.344975
  C      -0.766556      2.474412      8.741283
  N      -0.395098      3.260167      7.531563
  C      -0.474175      4.724731      7.758294
  C      -1.932579      5.111499      7.915658
  C       0.924248      2.891448      6.969920
  C       0.787810      2.928891      5.443221
  N      -0.378560      2.127564      5.153366
  H      -2.073465      6.182863      7.683500
  H      -2.277883      4.970086      8.960249
  H      -0.048014      5.213501      6.871652
  H       0.123612      5.019007      8.637271
  H       1.693285      2.522936      4.966575
  H       0.654203      3.965354      5.089798
  H       1.163316      1.863117      7.272856
  H       1.709410      3.562986      7.352256
  H      -1.784012      0.662206      9.244500
  H      -0.536601      0.439303      8.009577
  H      -1.538994      3.035708      9.281946
  H       0.105020      2.361569      9.407238
  C      -4.137427      4.357321      7.145784
  C      -4.846389      3.589940      6.061076
  C      -6.095665      3.925079      5.698870
  C      -6.924057      3.272515      4.685120
  N      -6.340512      2.402727      3.859738
  C      -7.097829      1.887833      2.859918
  N      -8.357276      2.178878      2.570610
  C      -8.987197      3.038149      3.420876
  C     -10.347451      3.362296      3.186743
  C     -11.020481      4.192842      4.056998
  C     -10.364879      4.729818      5.191434
  C      -9.036729      4.446114      5.433484
  C      -8.310481      3.607777      4.548725
  C      -0.159974      0.813083      4.536502
  C      -0.743549     -0.362401      5.274303
  C      -1.786671     -1.134249      4.917999
  C      -2.720213     -0.849645      3.827528
  N      -2.945655      0.434996      3.538923
  C      -3.803795      0.705808      2.520429
  N      -4.479662     -0.161535      1.787093
  C      -4.294622     -1.481713      2.085091
  C      -5.021828     -2.461483      1.365726
  C      -4.847799     -3.799439      1.654875
  C      -3.939810     -4.210375      2.660931
  C      -3.219000     -3.276791      3.377921
  C      -3.390248     -1.893979      3.117072
  C      -3.403815      0.284363      7.283131
  C      -4.512274      0.678683      8.217361
  C      -5.841052      0.660921      7.978626
  C      -6.531405      0.151795      6.794998
  N      -5.851857     -0.607825      5.930474
  C      -6.508774     -1.073020      4.843746
  N      -7.779213     -0.894992      4.528067
  C      -8.505189     -0.120357      5.388380
  C      -9.865592      0.133943      5.087428
  C     -10.620168      0.936302      5.916522
  C     -10.045724      1.507267      7.075968
  C      -8.723945      1.272686      7.395691
  C      -7.917783      0.452338      6.565812
  H      -4.461628      5.413858      7.108435
  H      -4.446541      3.962657      8.139772
  H      -4.428788      2.660569      5.616448
  H      -6.538727      4.799373      6.184727
  H      -6.601650      1.165653      2.207053
  H     -10.833959      2.922246      2.315019
  H     -12.069879      4.434323      3.877942
  H     -10.916523      5.372535      5.879681
  H      -8.553276      4.856411      6.320517
  H       0.930495      0.636624      4.513221
  H      -0.516058      0.844722      3.495112
  H      -0.170889     -0.666134      6.156163
  H      -1.980041     -2.034111      5.505839
  H      -3.950797      1.767195      2.314514
  H      -5.713668     -2.123223      0.593102
  H      -5.413755     -4.552671      1.103914
  H      -3.812014     -5.273852      2.868892
  H      -2.518683     -3.597865      4.149474
  H      -2.990362     -0.698369      7.580104
  H      -3.801003      0.144308      6.269975
  H      -4.183371      1.087520      9.179635
  H      -6.479356      1.082630      8.756399
  H      -5.908340     -1.671359      4.151764
  H     -10.276365     -0.308746      4.179116
  H     -11.664194      1.141807      5.674590
  H     -10.653683      2.142869      7.721880
  H      -8.307147      1.734026      8.290946
  N      -2.330871      3.613980      4.205444
  N      -2.832635      3.677498      3.109040
  H      -2.539409      4.554633      2.597286
92
Coordinates from ORCA-job orca E -6254.636172951743
  N      -2.704155      4.277273      7.006100
  Mo     -2.089764      2.735453      5.984726
  N      -2.343741      1.277361      7.270264
  C      -1.354407      1.109714      8.338488
  C      -0.781657      2.458588      8.746553
  N      -0.405516      3.250604      7.542039
  C      -0.491564      4.715861      7.773230
  C      -1.952981      5.096897      7.925122
  C       0.917634      2.884616      6.984692
  C       0.787799      2.933802      5.458213
  N      -0.379272      2.135354      5.148864
  H      -2.095466      6.171852      7.711744
  H      -2.306230      4.936647      8.964398
  H      -0.063847      5.207960      6.889248
  H       0.103174      5.008691      8.654437
  H       1.695892      2.538308      4.977684
  H       0.651891      3.974060      5.118400
  H       1.157717      1.855722      7.285030
  H       1.699785      3.555490      7.374247
  H      -1.806474      0.644273      9.230867
  H      -0.553211      0.424010      8.003590
  H      -1.555475      3.018892      9.286570
  H       0.087378      2.344383      9.415308
  C      -4.152614      4.336089      7.141142
  C      -4.854316      3.567914      6.050726
  C      -6.098813      3.905245      5.675040
  C      -6.910761      3.244106      4.649776
  N      -6.311960      2.369560      3.841497
  C      -7.052048      1.845484      2.832056
  N      -8.309949      2.127275      2.525271
  C      -8.953717      2.990588      3.359260
  C     -10.312971      3.306057      3.104441
  C     -10.999996      4.143762      3.955099
  C     -10.361067      4.698617      5.091110
  C      -9.035582      4.423873      5.353572
  C      -8.294679      3.576489      4.488961
  C      -0.157176      0.826675      4.518179
  C      -0.722058     -0.365093      5.243692
  C      -1.772183     -1.127555      4.890698
  C      -2.717229     -0.826558      3.812600
  N      -2.940954      0.459367      3.532848
  C      -3.783229      0.738125      2.501045
  N      -4.441502     -0.126090      1.748666
  C      -4.267118     -1.447365      2.046582
  C      -4.986699     -2.422976      1.313643
  C      -4.826204     -3.761689      1.605787
  C      -3.938965     -4.178066      2.628366
  C      -3.225032     -3.248421      3.356528
  C      -3.383939     -1.865185      3.092621
  C      -3.422710      0.289871      7.268765
  C      -4.502441      0.663273      8.243129
  C      -5.837759      0.637119      8.048478
  C      -6.551734      0.147910      6.869428
  N      -5.892496     -0.616540      5.995286
  C      -6.570376     -1.063706      4.912568
  N      -7.842104     -0.865174      4.613754
  C      -8.545283     -0.084791      5.487357
  C      -9.907199      0.189785      5.210097
  C     -10.636397      0.998649      6.054643
  C     -10.034902      1.560431      7.205381
  C      -8.711562      1.306769      7.502307
  C      -7.933715      0.474307      6.658130
  H      -4.489974      5.388733      7.116666
  H      -4.451599      3.926438      8.131692
  H      -4.416220      2.647854      5.602571
  H      -6.547670      4.774513      6.162756
  H      -6.542672      1.123075      2.189712
  H     -10.786481      2.853949      2.231857
  H     -12.047901      4.378498      3.759742
  H     -10.924363      5.347751      5.763436
  H      -8.566433      4.847879      6.241391
  H       0.934352      0.666857      4.472288
  H      -0.536041      0.867437      3.485040
  H      -0.131413     -0.693121      6.104950
  H      -1.951044     -2.041159      5.460360
  H      -3.925625      1.799993      2.299260
  H      -5.663638     -2.080707      0.529840
  H      -5.387206     -4.511359      1.045352
  H      -3.822392     -5.241914      2.840029
  H      -2.542202     -3.572926      4.141499
  H      -3.009879     -0.703956      7.525214
  H      -3.841885      0.178079      6.259789
  H      -4.146660      1.059204      9.200832
  H      -6.458527      1.032535      8.854088
  H      -5.984203     -1.662534      4.210116
  H     -10.339832     -0.243341      4.307454
  H     -11.681651      1.218153      5.831531
  H     -10.622992      2.204049      7.861393
  H      -8.269871      1.762203      8.388714
  N      -2.317597      3.613041      4.195866
  N      -2.810133      3.665414      3.090950
  H      -2.524061      4.537819      2.567389
92
Coordinates from ORCA-job orca E -6254.637576196912
  N      -2.701782      4.273689      6.994329
  Mo     -2.079187      2.752900      5.943325
  N      -2.345854      1.269876      7.188371
  C      -1.367496      1.070547      8.263770
  C      -0.798774      2.406615      8.717317
  N      -0.411297      3.233527      7.540076
  C      -0.503587      4.691961      7.809300
  C      -1.967262      5.064084      7.952518
  C       0.919293      2.888366      6.986993
  C       0.804471      2.977352      5.460861
  N      -0.356086      2.179709      5.118246
  H      -2.111251      6.145109      7.775164
  H      -2.335610      4.865329      8.979813
  H      -0.069239      5.207802      6.942076
  H       0.080403      4.964751      8.703952
  H       1.720116      2.602376      4.978301
  H       0.663689      4.025559      5.148417
  H       1.163069      1.853580      7.263373
  H       1.694943      3.553292      7.399198
  H      -1.830101      0.579249      9.136268
  H      -0.563492      0.394533      7.916209
  H      -1.578739      2.949066      9.266663
  H       0.063544      2.273090      9.391140
  C      -4.153521      4.314201      7.131585
  C      -4.850325      3.568406      6.021246
  C      -6.096088      3.916576      5.659378
  C      -6.923521      3.277467      4.631943
  N      -6.343341      2.402633      3.810826
  C      -7.100323      1.890827      2.807212
  N      -8.362350      2.181679      2.521115
  C      -8.987066      3.044865      3.369149
  C     -10.348997      3.368486      3.138069
  C     -11.017342      4.207809      4.001739
  C     -10.356319      4.756622      5.128385
  C      -9.028608      4.473137      5.368777
  C      -8.306114      3.623230      4.490307
  C      -0.116217      0.880056      4.476042
  C      -0.610949     -0.333018      5.219075
  C      -1.661412     -1.117174      4.917482
  C      -2.673129     -0.824980      3.898789
  N      -2.939924      0.458563      3.649355
  C      -3.844881      0.731642      2.669235
  N      -4.521071     -0.139097      1.940447
  C      -4.307312     -1.459193      2.215303
  C      -5.047464     -2.440995      1.511652
  C      -4.850128     -3.779127      1.783608
  C      -3.904255     -4.188287      2.755526
  C      -3.167862     -3.252244      3.452657
  C      -3.362327     -1.869415      3.208877
  C      -3.431819      0.287735      7.158872
  C      -4.504957      0.622515      8.154157
  C      -5.842013      0.576934      7.976193
  C      -6.558463      0.097829      6.793574
  N      -5.907425     -0.678317      5.923631
  C      -6.592018     -1.118429      4.840625
  N      -7.862383     -0.908053      4.542459
  C      -8.555582     -0.115941      5.413088
  C      -9.915825      0.171393      5.139513
  C     -10.632949      0.992608      5.982531
  C     -10.020840      1.556362      7.127161
  C      -8.699161      1.290284      7.420651
  C      -7.935123      0.441910      6.579556
  H      -4.500819      5.363542      7.136732
  H      -4.447215      3.874347      8.110761
  H      -4.399254      2.665558      5.554116
  H      -6.538168      4.774037      6.172897
  H      -6.603956      1.169012      2.153663
  H     -10.839078      2.921551      2.271969
  H     -12.066956      4.448913      3.823881
  H     -10.904419      5.407664      5.811422
  H      -8.543969      4.892621      6.250333
  H       0.976982      0.758878      4.386674
  H      -0.537183      0.909665      3.459092
  H       0.031260     -0.654132      6.045956
  H      -1.785659     -2.040350      5.485835
  H      -4.022965      1.791673      2.490224
  H      -5.770457     -2.104109      0.767592
  H      -5.427276     -4.533653      1.246530
  H      -3.759579     -5.251494      2.952544
  H      -2.439459     -3.571931      4.197181
  H      -3.020656     -0.717596      7.369549
  H      -3.856314      0.213088      6.148628
  H      -4.143153      1.002505      9.115849
  H      -6.461643      0.944247      8.795941
  H      -6.014412     -1.725855      4.139012
  H     -10.356963     -0.261835      4.241000
  H     -11.676856      1.221083      5.762276
  H     -10.599058      2.211681      7.780354
  H      -8.246380      1.748032      8.300190
  N      -2.305973      3.664855      4.156727
  N      -2.777948      3.697698      3.041549
  H      -2.500580      4.574834      2.516171
92
Coordinates from ORCA-job orca E -6254.638837871280
  N      -2.713436      4.263633      6.986723
  Mo     -2.092194      2.747291      5.922581
  N      -2.360951      1.260850      7.163755
  C      -1.379689      1.050677      8.233365
  C      -0.808314      2.379562      8.698927
  N      -0.423189      3.218465      7.530955
  C      -0.519035      4.673049      7.812766
  C      -1.982623      5.037875      7.959738
  C       0.906690      2.884197      6.973300
  C       0.790003      2.995268      5.449685
  N      -0.364536      2.196735      5.093081
  H      -2.129475      6.121856      7.803685
  H      -2.351144      4.818319      8.982848
  H      -0.087826      5.197350      6.948913
  H       0.064999      4.940994      8.709100
  H       1.707422      2.636782      4.958186
  H       0.640634      4.048155      5.155390
  H       1.155600      1.847541      7.238139
  H       1.680583      3.547686      7.391696
  H      -1.840581      0.550087      9.101371
  H      -0.577613      0.377304      7.874718
  H      -1.586183      2.915927      9.256968
  H       0.056224      2.238350      9.368703
  C      -4.162971      4.281963      7.144726
  C      -4.867035      3.541409      6.036696
  C      -6.115837      3.892595      5.686150
  C      -6.956473      3.263388      4.665257
  N      -6.394043      2.368615      3.854099
  C      -7.159462      1.857868      2.857324
  N      -8.418603      2.162813      2.572100
  C      -9.027451      3.048788      3.409279
  C     -10.383782      3.392398      3.175590
  C     -11.033735      4.262118      4.023747
  C     -10.358649      4.821246      5.136650
  C      -9.036148      4.516186      5.380692
  C      -8.332471      3.633909      4.519251
  C      -0.114399      0.906667      4.435949
  C      -0.550188     -0.321268      5.190002
  C      -1.599272     -1.119051      4.917907
  C      -2.639549     -0.832623      3.928514
  N      -2.935943      0.450010      3.703484
  C      -3.858492      0.721206      2.739245
  N      -4.516358     -0.151418      1.997249
  C      -4.278246     -1.471579      2.250169
  C      -5.004212     -2.453961      1.533011
  C      -4.789383     -3.792791      1.788934
  C      -3.840030     -4.200345      2.757868
  C      -3.114563     -3.263104      3.465396
  C      -3.324244     -1.879825      3.236370
  C      -3.455475      0.288808      7.145692
  C      -4.515168      0.624812      8.153575
  C      -5.852895      0.569535      7.989872
  C      -6.565787      0.075116      6.811981
  N      -5.920542     -0.744267      5.977334
  C      -6.598990     -1.197793      4.895116
  N      -7.856521     -0.960320      4.566863
  C      -8.541881     -0.121201      5.399259
  C      -9.887205      0.199101      5.091141
  C     -10.593233      1.068152      5.895240
  C      -9.984905      1.649692      7.032997
  C      -8.677353      1.352913      7.359176
  C      -7.926782      0.453574      6.559922
  H      -4.523548      5.326430      7.168960
  H      -4.436331      3.825166      8.122559
  H      -4.410041      2.648640      5.557077
  H      -6.550031      4.747631      6.210837
  H      -6.668921      1.125363      2.209345
  H     -10.884111      2.938354      2.318927
  H     -12.079132      4.520221      3.843860
  H     -10.892061      5.497727      5.806824
  H      -8.541741      4.946108      6.252040
  H       0.976719      0.819353      4.300188
  H      -0.579644      0.927393      3.438523
  H       0.126514     -0.639240      5.990580
  H      -1.686533     -2.053221      5.475590
  H      -4.073318      1.778708      2.588844
  H      -5.732743     -2.117365      0.793962
  H      -5.356760     -4.548545      1.242849
  H      -3.682918     -5.263833      2.944395
  H      -2.383936     -3.584485      4.207088
  H      -3.050938     -0.722636      7.342651
  H      -3.891354      0.221754      6.140702
  H      -4.143189      1.018479      9.105848
  H      -6.472013      0.944006      8.806749
  H      -6.026866     -1.843927      4.223597
  H     -10.326249     -0.247313      4.197818
  H     -11.625776      1.320884      5.648552
  H     -10.554348      2.344019      7.653098
  H      -8.222086      1.824958      8.229862
  N      -2.336501      3.670508      4.141609
  N      -2.812093      3.690225      3.027813
  H      -2.544883      4.569747      2.500954
92
Coordinates from ORCA-job orca E -6254.640175250913
  N      -2.718942      4.250901      6.972107
  Mo     -2.095756      2.741855      5.889078
  N      -2.374816      1.248692      7.123945
  C      -1.392790      1.019646      8.186984
  C      -0.819264      2.338718      8.674738
  N      -0.431168      3.193020      7.521525
  C      -0.529157      4.642828      7.819430
  C      -1.993061      5.003622      7.964026
  C       0.898974      2.866813      6.965141
  C       0.788798      3.005054      5.444726
  N      -0.360820      2.214065      5.064214
  H      -2.138961      6.091049      7.831337
  H      -2.366428      4.762785      8.980712
  H      -0.094792      5.177201      6.963473
  H       0.051452      4.900557      8.721123
  H       1.708528      2.660135      4.947939
  H       0.638219      4.063700      5.170422
  H       1.146976      1.827091      7.218253
  H       1.671430      3.524515      7.395778
  H      -1.854066      0.504080      9.045891
  H      -0.593280      0.350689      7.813798
  H      -1.594653      2.869385      9.241378
  H       0.045358      2.184963      9.342043
  C      -4.165369      4.244203      7.147671
  C      -4.874183      3.514422      6.037175
  C      -6.121556      3.869205      5.685681
  C      -6.953674      3.252236      4.652077
  N      -6.381427      2.361565      3.844075
  C      -7.130245      1.856753      2.833162
  N      -8.386954      2.156373      2.537366
  C      -9.007966      3.038437      3.370516
  C     -10.363036      3.376159      3.123264
  C     -11.023578      4.247511      3.961631
  C     -10.360131      4.813855      5.077492
  C      -9.039501      4.512504      5.336299
  C      -8.326203      3.626795      4.487331
  C      -0.103581      0.931405      4.395516
  C      -0.487829     -0.302253      5.164874
  C      -1.548408     -1.096933      4.928856
  C      -2.612008     -0.805814      3.967163
  N      -2.914325      0.478471      3.751749
  C      -3.851539      0.753427      2.803353
  N      -4.509291     -0.116772      2.060447
  C      -4.268985     -1.438043      2.304423
  C      -4.997439     -2.415223      1.583177
  C      -4.784955     -3.755450      1.832530
  C      -3.835120     -4.168390      2.798148
  C      -3.104267     -3.236295      3.506904
  C      -3.309807     -1.851259      3.283650
  C      -3.478960      0.290269      7.109233
  C      -4.517703      0.627802      8.136485
  C      -5.857874      0.564638      8.001978
  C      -6.583843      0.072507      6.830673
  N      -5.948586     -0.752430      5.993401
  C      -6.638169     -1.201760      4.915411
  N      -7.894879     -0.955009      4.595308
  C      -8.570151     -0.111433      5.431970
  C      -9.917107      0.214182      5.137599
  C     -10.612416      1.083234      5.951314
  C      -9.991746      1.662476      7.083254
  C      -8.681490      1.362096      7.394902
  C      -7.943679      0.459996      6.587079
  H      -4.538443      5.283514      7.195624
  H      -4.419498      3.766123      8.120921
  H      -4.405704      2.635709      5.544387
  H      -6.557676      4.715492      6.223186
  H      -6.621734      1.134999      2.185776
  H     -10.853328      2.918011      2.263047
  H     -12.067807      4.502565      3.771268
  H     -10.901372      5.493403      5.738178
  H      -8.555361      4.949262      6.210041
  H       0.982181      0.875732      4.211856
  H      -0.615439      0.938321      3.421720
  H       0.218600     -0.621584      5.938447
  H      -1.614863     -2.036567      5.480340
  H      -4.079938      1.809267      2.665140
  H      -5.727505     -2.073564      0.848039
  H      -5.354900     -4.507712      1.284365
  H      -3.680406     -5.232854      2.980813
  H      -2.372231     -3.567203      4.243623
  H      -3.086171     -0.729982      7.287195
  H      -3.926667      0.242319      6.109740
  H      -4.127189      1.023726      9.080328
  H      -6.466024      0.930405      8.830844
  H      -6.073704     -1.852632      4.240968
  H     -10.367978     -0.228756      4.248443
  H     -11.647223      1.337937      5.716538
  H     -10.554182      2.357121      7.709249
  H      -8.211811      1.829175      8.260538
  N      -2.330712      3.692564      4.128266
  N      -2.797680      3.725784      3.010452
  H      -2.526782      4.611003      2.499587
92
Coordinates from ORCA-job orca E -6254.641434989593
  N      -2.728368      4.239876      6.956765
  Mo     -2.102559      2.736392      5.861897
  N      -2.390978      1.240289      7.098003
  C      -1.403957      0.997567      8.151323
  C      -0.829184      2.310210      8.656089
  N      -0.437652      3.173436      7.513307
  C      -0.540304      4.620160      7.816937
  C      -2.005111      4.973546      7.963669
  C       0.891457      2.851110      6.958236
  C       0.787400      3.012988      5.441202
  N      -0.358940      2.230318      5.041755
  H      -2.152678      6.063386      7.852950
  H      -2.378766      4.713999      8.975634
  H      -0.105167      5.161571      6.966038
  H       0.038120      4.874435      8.721133
  H       1.708720      2.675080      4.942354
  H       0.639961      4.075627      5.180646
  H       1.133270      1.807553      7.200171
  H       1.665413      3.499254      7.401076
  H      -1.860185      0.469180      9.005321
  H      -0.606190      0.334251      7.764734
  H      -1.601105      2.838623      9.229273
  H       0.034696      2.145371      9.322108
  C      -4.170016      4.205740      7.153492
  C      -4.886792      3.488750      6.042377
  C      -6.133782      3.845765      5.693060
  C      -6.965191      3.241540      4.651340
  N      -6.399312      2.339765      3.851262
  C      -7.145560      1.841650      2.834318
  N      -8.396144      2.153244      2.531172
  C      -9.010889      3.046785      3.356442
  C     -10.362056      3.394344      3.102106
  C     -11.018450      4.276311      3.932084
  C     -10.354353      4.844767      5.046328
  C      -9.037778      4.532997      5.312583
  C      -8.330328      3.634170      4.473700
  C      -0.098024      0.952336      4.362750
  C      -0.445589     -0.278760      5.151824
  C      -1.515770     -1.069784      4.947340
  C      -2.585564     -0.788548      3.987910
  N      -2.897032      0.491710      3.761275
  C      -3.832007      0.753977      2.807875
  N      -4.473694     -0.125964      2.062364
  C      -4.224041     -1.443403      2.316153
  C      -4.933245     -2.430755      1.589501
  C      -4.711403     -3.767268      1.848007
  C      -3.769453     -4.166039      2.827242
  C      -3.055533     -3.224356      3.539783
  C      -3.272076     -1.842787      3.308090
  C      -3.500956      0.290056      7.081619
  C      -4.526541      0.622383      8.123342
  C      -5.868534      0.555535      8.007591
  C      -6.609320      0.072414      6.839328
  N      -5.990318     -0.757107      5.994863
  C      -6.694241     -1.196618      4.921440
  N      -7.949884     -0.934597      4.612610
  C      -8.610666     -0.089059      5.459051
  C      -9.956801      0.250650      5.178250
  C     -10.636822      1.120544      6.003471
  C     -10.001945      1.688064      7.132989
  C      -8.691818      1.375246      7.430821
  C      -7.968779      0.471913      6.610370
  H      -4.558953      5.237819      7.228700
  H      -4.399502      3.705053      8.121774
  H      -4.419708      2.619254      5.533823
  H      -6.568470      4.687549      6.239513
  H      -6.638384      1.110028      2.197092
  H     -10.852757      2.934676      2.243149
  H     -12.059552      4.539038      3.736464
  H     -10.891638      5.534565      5.699201
  H      -8.553347      4.972151      6.184779
  H       0.982808      0.918193      4.147309
  H      -0.638708      0.946048      3.405800
  H       0.280633     -0.591333      5.908268
  H      -1.579108     -2.002920      5.510067
  H      -4.073607      1.805175      2.661983
  H      -5.656266     -2.099420      0.843130
  H      -5.266226     -4.527539      1.295776
  H      -3.606205     -5.227835      3.016814
  H      -2.326797     -3.548108      4.282992
  H      -3.119343     -0.738044      7.238971
  H      -3.958904      0.268598      6.087567
  H      -4.123858      1.015833      9.063112
  H      -6.466136      0.911597      8.847714
  H      -6.142489     -1.853242      4.240775
  H     -10.420478     -0.181925      4.290846
  H     -11.671230      1.385571      5.779488
  H     -10.554276      2.382576      7.767599
  H      -8.208918      1.830546      8.295052
  N      -2.326235      3.700070      4.118759
  N      -2.801515      3.742220      3.001288
  H      -2.535756      4.630370      2.495567
92
Coordinates from ORCA-job orca E -6254.642650256635
  N      -2.718352      4.220954      6.932819
  Mo     -2.089977      2.725503      5.823862
  N      -2.406534      1.231962      7.064481
  C      -1.424475      0.977313      8.117938
  C      -0.843837      2.279101      8.638859
  N      -0.436172      3.147565      7.508507
  C      -0.537612      4.590409      7.819067
  C      -2.002076      4.945104      7.950971
  C       0.896015      2.827758      6.963757
  C       0.807042      3.014749      5.449271
  N      -0.332092      2.240303      5.021516
  H      -2.146405      6.036144      7.847624
  H      -2.386908      4.678846      8.957110
  H      -0.091284      5.136441      6.977167
  H       0.029622      4.840002      8.731860
  H       1.733969      2.686334      4.954164
  H       0.663176      4.081608      5.205359
  H       1.132042      1.780045      7.192594
  H       1.669146      3.466624      7.421784
  H      -1.884718      0.441219      8.965202
  H      -0.626830      0.317559      7.727440
  H      -1.615681      2.807566      9.211958
  H       0.012846      2.098442      9.310389
  C      -4.155679      4.170316      7.144094
  C      -4.877731      3.463810      6.033435
  C      -6.125128      3.821651      5.688064
  C      -6.955063      3.226017      4.642212
  N      -6.388669      2.320245      3.845462
  C      -7.131379      1.818767      2.828415
  N      -8.381508      2.126239      2.523568
  C      -8.997292      3.024514      3.343558
  C     -10.348748      3.367300      3.086913
  C     -11.006540      4.256064      3.908992
  C     -10.342565      4.836733      5.016554
  C      -9.025514      4.528369      5.285786
  C      -8.318238      3.621167      4.456859
  C      -0.061807      0.976042      4.317454
  C      -0.357979     -0.270308      5.103733
  C      -1.437591     -1.059558      4.934117
  C      -2.547757     -0.766040      4.024533
  N      -2.878779      0.516532      3.832164
  C      -3.851043      0.789975      2.921540
  N      -4.510909     -0.080448      2.180657
  C      -4.240708     -1.400076      2.398230
  C      -4.966000     -2.378438      1.675529
  C      -4.727473     -3.717935      1.901363
  C      -3.753356     -4.127814      2.843439
  C      -3.022715     -3.195181      3.550877
  C      -3.253395     -1.811164      3.351068
  C      -3.531009      0.300278      7.059680
  C      -4.550910      0.654711      8.101065
  C      -5.893326      0.585195      7.993020
  C      -6.639999      0.085628      6.835431
  N      -6.023704     -0.749568      5.994863
  C      -6.732987     -1.202175      4.930778
  N      -7.990868     -0.946894      4.627470
  C      -8.650454     -0.096436      5.470455
  C      -9.999082      0.235508      5.194350
  C     -10.677564      1.110338      6.016067
  C     -10.038620      1.689832      7.136641
  C      -8.725721      1.384324      7.429540
  C      -8.003284      0.477095      6.612375
  H      -4.552766      5.198121      7.236826
  H      -4.370841      3.656834      8.109738
  H      -4.407289      2.602783      5.518618
  H      -6.561608      4.657447      6.242092
  H      -6.620176      1.083668      2.199544
  H     -10.838524      2.899269      2.232132
  H     -12.047980      4.515188      3.711386
  H     -10.879407      5.533654      5.661906
  H      -8.540578      4.978385      6.152007
  H       1.011284      0.972493      4.064342
  H      -0.631980      0.968171      3.379588
  H       0.399340     -0.583697      5.827364
  H      -1.481555     -1.999666      5.486571
  H      -4.108523      1.840237      2.802150
  H      -5.714378     -2.037840      0.959223
  H      -5.294128     -4.471539      1.352391
  H      -3.578469     -5.191608      3.009407
  H      -2.271239     -3.530217      4.265234
  H      -3.167583     -0.731705      7.228556
  H      -3.992722      0.277910      6.067564
  H      -4.141954      1.060483      9.032848
  H      -6.487032      0.952485      8.830900
  H      -6.184850     -1.863465      4.251872
  H     -10.466773     -0.205864      4.313674
  H     -11.714012      1.369799      5.795506
  H     -10.590392      2.387790      7.767730
  H      -8.238301      1.847666      8.286868
  N      -2.310454      3.722817      4.097486
  N      -2.778345      3.781856      2.979157
  H      -2.506320      4.678779      2.493384
92
Coordinates from ORCA-job orca E -6254.643780066031
  N      -2.731505      4.195388      6.918532
  Mo     -2.095627      2.714247      5.792770
  N      -2.415128      1.211623      7.026967
  C      -1.428184      0.942132      8.070700
  C      -0.849817      2.237022      8.613307
  N      -0.443587      3.123211      7.497167
  C      -0.555289      4.561135      7.822806
  C      -2.021485      4.904589      7.953248
  C       0.890605      2.820171      6.950385
  C       0.802700      3.039721      5.439954
  N      -0.327638      2.265649      4.991265
  H      -2.172158      5.996560      7.870275
  H      -2.409924      4.617709      8.952251
  H      -0.108517      5.120497      6.990080
  H       0.005750      4.806503      8.740887
  H       1.734175      2.728500      4.941883
  H       0.652017      4.109815      5.218009
  H       1.130660      1.768152      7.154034
  H       1.660637      3.450949      7.424758
  H      -1.881193      0.388413      8.910829
  H      -0.628073      0.294307      7.666862
  H      -1.622111      2.754697      9.195416
  H       0.005581      2.044330      9.283378
  C      -4.162046      4.112714      7.153616
  C      -4.891665      3.426191      6.039971
  C      -6.142126      3.785065      5.706551
  C      -6.970686      3.197182      4.656653
  N      -6.407962      2.281079      3.868858
  C      -7.147570      1.785142      2.847731
  N      -8.387907      2.111533      2.525637
  C      -8.999564      3.023506      3.333496
  C     -10.341108      3.388188      3.056810
  C     -10.994825      4.291465      3.866087
  C     -10.336345      4.866313      4.979609
  C      -9.028478      4.536746      5.268045
  C      -8.326108      3.612662      4.453641
  C      -0.040984      1.014705      4.268381
  C      -0.292528     -0.236836      5.061169
  C      -1.377933     -1.024212      4.941971
  C      -2.518505     -0.736422      4.070685
  N      -2.860821      0.545282      3.881249
  C      -3.845003      0.810876      2.981399
  N      -4.513271     -0.066380      2.255754
  C      -4.233830     -1.383753      2.474642
  C      -4.963743     -2.369447      1.766603
  C      -4.710099     -3.706679      1.989564
  C      -3.715070     -4.107253      2.913248
  C      -2.979968     -3.167524      3.606267
  C      -3.228102     -1.786253      3.410838
  C      -3.544233      0.287572      7.014383
  C      -4.551013      0.622533      8.077193
  C      -5.894291      0.556306      7.979976
  C      -6.653456      0.074376      6.825099
  N      -6.051256     -0.761661      5.976020
  C      -6.769697     -1.203583      4.915268
  N      -8.026293     -0.933035      4.620306
  C      -8.671847     -0.078054      5.470006
  C     -10.015215      0.274410      5.195640
  C     -10.679246      1.159680      6.018037
  C     -10.029973      1.726520      7.138655
  C      -8.722099      1.399159      7.430595
  C      -8.013323      0.483320      6.611668
  H      -4.576696      5.130362      7.281069
  H      -4.350530      3.571922      8.110286
  H      -4.428365      2.574040      5.503671
  H      -6.580804      4.612672      6.269727
  H      -6.639016      1.042519      2.227541
  H     -10.826936      2.925346      2.197089
  H     -12.028904      4.566923      3.653015
  H     -10.869403      5.575881      5.613996
  H      -8.546163      4.983946      6.136823
  H       1.025914      1.037351      3.992306
  H      -0.627273      1.002851      3.340834
  H       0.495534     -0.539059      5.755806
  H      -1.408735     -1.958519      5.504827
  H      -4.103196      1.859987      2.853620
  H      -5.726391     -2.035894      1.062239
  H      -5.279530     -4.465728      1.451311
  H      -3.527606     -5.169309      3.076288
  H      -2.211332     -3.494453      4.305494
  H      -3.188459     -0.750526      7.154842
  H      -4.023932      0.296667      6.028985
  H      -4.131468      1.012118      9.010934
  H      -6.478245      0.912145      8.829877
  H      -6.233938     -1.869906      4.232000
  H     -10.489648     -0.158004      4.314338
  H     -11.711019      1.437155      5.797842
  H     -10.569509      2.433127      7.770626
  H      -8.228064      1.855752      8.287952
  N      -2.322233      3.731797      4.083608
  N      -2.809166      3.799028      2.973756
  H      -2.546324      4.699455      2.492332
92
Coordinates from ORCA-job orca E -6254.644730545384
  N      -2.744505      4.161602      6.910001
  Mo     -2.112972      2.681397      5.777563
  N      -2.425523      1.193093      7.040695
  C      -1.425575      0.925484      8.069958
  C      -0.841697      2.221950      8.607477
  N      -0.445532      3.104168      7.486243
  C      -0.561691      4.543514      7.803183
  C      -2.028032      4.883556      7.935383
  C       0.885380      2.805333      6.931568
  C       0.784641      3.037381      5.423151
  N      -0.341426      2.259593      4.968309
  H      -2.184393      5.973959      7.843051
  H      -2.413715      4.604326      8.937293
  H      -0.118483      5.101287      6.967739
  H      -0.000968      4.800011      8.718870
  H       1.716921      2.736595      4.919878
  H       0.625953      4.107744      5.213216
  H       1.128958      1.750751      7.117816
  H       1.657728      3.431753      7.407726
  H      -1.863271      0.368447      8.916258
  H      -0.624643      0.283343      7.657948
  H      -1.608149      2.740322      9.196324
  H       0.016668      2.024586      9.272572
  C      -4.164679      4.059532      7.188326
  C      -4.915032      3.383019      6.090081
  C      -6.168376      3.740594      5.762580
  C      -6.983993      3.154707      4.702321
  N      -6.415353      2.226161      3.933285
  C      -7.141662      1.731845      2.903185
  N      -8.366498      2.078004      2.546268
  C      -8.983278      3.007126      3.330171
  C     -10.309114      3.395916      3.013791
  C     -10.966320      4.318821      3.797334
  C     -10.327699      4.890785      4.923263
  C      -9.035220      4.537347      5.250554
  C      -8.329288      3.591177      4.463786
  C      -0.033931      1.029077      4.217760
  C      -0.257084     -0.226349      5.010071
  C      -1.347273     -1.002954      4.918474
  C      -2.486240     -0.712952      4.050323
  N      -2.819656      0.572084      3.850918
  C      -3.804129      0.836293      2.953333
  N      -4.489593     -0.043681      2.247141
  C      -4.217082     -1.360987      2.473262
  C      -4.958233     -2.348530      1.779371
  C      -4.706626     -3.685655      2.004855
  C      -3.702898     -4.085920      2.918240
  C      -2.958662     -3.144972      3.599549
  C      -3.205731     -1.763294      3.401532
  C      -3.560126      0.279285      7.047307
  C      -4.565077      0.636468      8.109248
  C      -5.907718      0.579208      8.001005
  C      -6.667757      0.088402      6.855461
  N      -6.064722     -0.749629      6.009714
  C      -6.776986     -1.203623      4.954333
  N      -8.034762     -0.938606      4.657309
  C      -8.681706     -0.076529      5.499238
  C     -10.020933      0.277160      5.208628
  C     -10.688885      1.176660      6.012338
  C     -10.045547      1.751186      7.132014
  C      -8.741991      1.420266      7.440238
  C      -8.027388      0.495181      6.639071
  H      -4.587982      5.070940      7.341171
  H      -4.319196      3.508056      8.145284
  H      -4.465101      2.530042      5.542995
  H      -6.614147      4.565384      6.321425
  H      -6.628011      0.983764      2.294951
  H     -10.780333      2.936558      2.144265
  H     -11.988397      4.612133      3.552670
  H     -10.862809      5.617008      5.536485
  H      -8.565038      4.983870      6.125814
  H       1.029282      1.073396      3.931830
  H      -0.623118      1.025541      3.290949
  H       0.546569     -0.510260      5.694984
  H      -1.395398     -1.927456      5.495917
  H      -4.056096      1.886840      2.816620
  H      -5.726469     -2.015467      1.080763
  H      -5.283840     -4.445172      1.475874
  H      -3.516266     -5.147988      3.081937
  H      -2.181721     -3.468079      4.289496
  H      -3.214773     -0.758735      7.207472
  H      -4.054766      0.281658      6.068610
  H      -4.146577      1.033001      9.039944
  H      -6.491134      0.954610      8.843823
  H      -6.241442     -1.875860      4.278372
  H     -10.486861     -0.164868      4.327768
  H     -11.716472      1.458183      5.778615
  H     -10.585289      2.468766      7.751427
  H      -8.259153      1.888932      8.298085
  N      -2.344755      3.725478      4.086477
  N      -2.847866      3.837229      2.991802
  H      -2.579009      4.746072      2.536397
92
Coordinates from ORCA-job orca E -6254.646159368944
  N      -2.740453      4.146689      6.881373
  Mo     -2.106398      2.671457      5.738350
  N      -2.440340      1.185866      6.996424
  C      -1.446054      0.899942      8.027820
  C      -0.860164      2.185023      8.584971
  N      -0.451533      3.076638      7.476949
  C      -0.566037      4.512889      7.806580
  C      -2.031933      4.856975      7.922547
  C       0.882536      2.783549      6.928567
  C       0.793034      3.040071      5.423544
  N      -0.327538      2.264852      4.947449
  H      -2.184980      5.948258      7.838844
  H      -2.432877      4.567229      8.915195
  H      -0.111258      5.076716      6.981333
  H      -0.014798      4.759232      8.730667
  H       1.730024      2.750620      4.922998
  H       0.630696      4.113249      5.229639
  H       1.122887      1.725539      7.099100
  H       1.652297      3.401279      7.420048
  H      -1.890769      0.332146      8.862795
  H      -0.644725      0.260953      7.609430
  H      -1.629089      2.701038      9.173040
  H      -0.008047      1.976051      9.254600
  C      -4.160096      4.028666      7.171675
  C      -4.919705      3.373769      6.066225
  C      -6.172423      3.740946      5.746918
  C      -6.992140      3.161776      4.684454
  N      -6.432251      2.225200      3.920607
  C      -7.166347      1.724906      2.899016
  N      -8.396579      2.066204      2.552534
  C      -9.004298      3.004343      3.332709
  C     -10.333467      3.391548      3.025720
  C     -10.980284      4.325979      3.803769
  C     -10.328647      4.911361      4.915939
  C      -9.033954      4.559129      5.234708
  C      -8.337054      3.602178      4.451929
  C      -0.002556      1.039166      4.197877
  C      -0.205800     -0.212449      5.001519
  C      -1.301724     -0.984879      4.947823
  C      -2.457364     -0.697966      4.100518
  N      -2.810608      0.585331      3.921829
  C      -3.802977      0.846445      3.029034
  N      -4.470287     -0.034942      2.308989
  C      -4.184477     -1.350790      2.521932
  C      -4.912310     -2.339466      1.815278
  C      -4.645254     -3.675766      2.026762
  C      -3.638539     -4.074443      2.938306
  C      -2.906712     -3.131729      3.630546
  C      -3.170328     -1.750549      3.446930
  C      -3.586568      0.285970      7.004177
  C      -4.577433      0.639077      8.081106
  C      -5.921527      0.580780      7.989139
  C      -6.693220      0.090130      6.851624
  N      -6.103208     -0.760051      6.008287
  C      -6.828108     -1.217707      4.962729
  N      -8.086790     -0.944309      4.673188
  C      -8.718316     -0.068458      5.512290
  C     -10.058089      0.293526      5.231363
  C     -10.712649      1.202758      6.035284
  C     -10.054428      1.779588      7.145866
  C      -8.750512      1.440639      7.444974
  C      -8.050784      0.505046      6.643843
  H      -4.585269      5.034088      7.353548
  H      -4.300105      3.454669      8.117080
  H      -4.472528      2.526326      5.508612
  H      -6.615216      4.559188      6.318129
  H      -6.659711      0.965901      2.296372
  H     -10.814983      2.922304      2.166910
  H     -12.004503      4.618071      3.565616
  H     -10.856184      5.646253      5.525780
  H      -8.554726      5.015121      6.100539
  H       1.057434      1.100255      3.904976
  H      -0.597428      1.024389      3.274781
  H       0.616189     -0.491111      5.667415
  H      -1.338451     -1.908064      5.528587
  H      -4.063501      1.895341      2.896879
  H      -5.683473     -2.008314      1.118515
  H      -5.212522     -4.436312      1.488118
  H      -3.439013     -5.136062      3.089754
  H      -2.124792     -3.450807      4.317178
  H      -3.249129     -0.757993      7.149629
  H      -4.090936      0.299856      6.032441
  H      -4.148025      1.029244      9.009396
  H      -6.495781      0.953793      8.839847
  H      -6.302108     -1.898225      4.287173
  H     -10.534490     -0.151906      4.357508
  H     -11.740248      1.490614      5.808943
  H     -10.582136      2.505926      7.765712
  H      -8.257828      1.912288      8.295852
  N      -2.339187      3.752116      4.065135
  N      -2.845133      3.877215      2.973248
  H      -2.570626      4.785018      2.516761
92
Coordinates from ORCA-job orca E -6254.645859669850
  N      -2.745003      4.122590      6.850532
  Mo     -2.100149      2.647055      5.704227
  N      -2.442754      1.168912      6.967374
  C      -1.451289      0.876392      8.001346
  C      -0.872672      2.158540      8.570870
  N      -0.458918      3.055226      7.470320
  C      -0.579496      4.490285      7.802983
  C      -2.046925      4.835126      7.899013
  C       0.879040      2.770629      6.928159
  C       0.799283      3.041232      5.425416
  N      -0.313503      2.260790      4.932741
  H      -2.199943      5.925868      7.812231
  H      -2.461271      4.543996      8.885489
  H      -0.114520      5.056026      6.984655
  H      -0.038864      4.733213      8.733924
  H       1.740885      2.765393      4.926990
  H       0.626633      4.115145      5.241937
  H       1.120659      1.711911      7.091717
  H       1.643598      3.386514      7.430242
  H      -1.899281      0.297958      8.826678
  H      -0.646457      0.244211      7.577951
  H      -1.646966      2.671367      9.155323
  H      -0.023467      1.950054      9.244451
  C      -4.165920      3.989519      7.150654
  C      -4.933150      3.345961      6.042132
  C      -6.184631      3.718205      5.724219
  C      -6.997682      3.140811      4.653237
  N      -6.429072      2.214812      3.884283
  C      -7.154410      1.717788      2.855141
  N      -8.390916      2.043841      2.514178
  C      -9.007185      2.972417      3.299264
  C     -10.339780      3.349693      2.993509
  C     -10.991525      4.281056      3.770954
  C     -10.342074      4.872406      4.881748
  C      -9.045433      4.528645      5.200515
  C      -8.343001      3.575095      4.418795
  C       0.034815      1.038334      4.189121
  C      -0.162668     -0.207426      5.001068
  C      -1.271849     -0.964244      4.976361
  C      -2.432852     -0.662217      4.142509
  N      -2.774516      0.626656      3.970487
  C      -3.771024      0.900306      3.081385
  N      -4.446370      0.026857      2.363692
  C      -4.178251     -1.292837      2.574808
  C      -4.922859     -2.269747      1.869782
  C      -4.669732     -3.609546      2.075018
  C      -3.660298     -4.023618      2.977451
  C      -2.912095     -3.092580      3.667932
  C      -3.162418     -1.706584      3.491834
  C      -3.592928      0.272207      6.978906
  C      -4.567751      0.606101      8.074644
  C      -5.913475      0.547215      7.999976
  C      -6.696331      0.076805      6.860534
  N      -6.119994     -0.771569      6.003736
  C      -6.858137     -1.208426      4.956903
  N      -8.114857     -0.914548      4.676133
  C      -8.728850     -0.038955      5.527370
  C     -10.065476      0.346478      5.258947
  C     -10.703034      1.253614      6.078708
  C     -10.030548      1.806406      7.193616
  C      -8.729749      1.445062      7.481062
  C      -8.049144      0.510009      6.663767
  H      -4.592118      4.989305      7.355220
  H      -4.290646      3.397278      8.086072
  H      -4.485308      2.500774      5.481562
  H      -6.630139      4.530122      6.303928
  H      -6.638032      0.968823      2.246735
  H     -10.818933      2.877472      2.134835
  H     -12.017661      4.566999      3.532999
  H     -10.874029      5.605029      5.490769
  H      -8.569189      4.989116      6.066225
  H       1.093266      1.114047      3.896608
  H      -0.561845      1.010726      3.267533
  H       0.667278     -0.490207      5.655463
  H      -1.311400     -1.884523      5.562034
  H      -4.020070      1.951780      2.950172
  H      -5.694888     -1.927853      1.179011
  H      -5.249802     -4.361537      1.537678
  H      -3.471757     -5.088180      3.121919
  H      -2.126097     -3.424085      4.346869
  H      -3.254164     -0.775774      7.102007
  H      -4.109821      0.297087      6.015660
  H      -4.126997      0.981280      9.003765
  H      -6.478858      0.907629      8.861893
  H      -6.342908     -1.887568      4.270299
  H     -10.551980     -0.081476      4.381615
  H     -11.727748      1.559005      5.862200
  H     -10.543307      2.532426      7.826347
  H      -8.226589      1.899260      8.335164
  N      -2.342191      3.764431      4.051169
  N      -2.857042      3.911562      2.964673
  H      -2.578214      4.821015      2.510747
92
Coordinates from ORCA-job orca E -6254.647667829827
  N      -2.754235      4.139884      6.837027
  Mo     -2.095475      2.645886      5.711398
  N      -2.425539      1.172200      6.967381
  C      -1.444077      0.881600      8.016182
  C      -0.887370      2.173470      8.592471
  N      -0.469752      3.069933      7.492014
  C      -0.597973      4.508604      7.816694
  C      -2.068175      4.857747      7.892451
  C       0.872176      2.784763      6.957486
  C       0.804240      3.044733      5.452842
  N      -0.310556      2.254689      4.959160
  H      -2.218665      5.947602      7.798483
  H      -2.496297      4.567511      8.872864
  H      -0.124500      5.068500      6.998798
  H      -0.063720      4.751049      8.750530
  H       1.746941      2.771138      4.957950
  H       0.622427      4.117251      5.262678
  H       1.110728      1.727420      7.132858
  H       1.632434      3.404193      7.461950
  H      -1.902008      0.294697      8.828843
  H      -0.631367      0.255712      7.596363
  H      -1.674150      2.683822      9.163832
  H      -0.040125      1.983281      9.273659
  C      -4.186916      4.009068      7.128425
  C      -4.954681      3.367992      6.009895
  C      -6.199900      3.750331      5.681934
  C      -7.006920      3.156983      4.607056
  N      -6.436016      2.233292      3.838576
  C      -7.161686      1.729207      2.811068
  N      -8.409039      2.035994      2.484188
  C      -9.026078      2.961604      3.271362
  C     -10.367250      3.322412      2.979401
  C     -11.019030      4.250378      3.760475
  C     -10.362003      4.853417      4.862067
  C      -9.058598      4.526340      5.166979
  C      -8.354324      3.578090      4.380714
  C       0.051775      1.026902      4.227400
  C      -0.179115     -0.219811      5.030010
  C      -1.293089     -0.978853      4.994847
  C      -2.444310     -0.677015      4.142977
  N      -2.792405      0.609327      3.979253
  C      -3.786726      0.888340      3.078476
  N      -4.445052      0.018613      2.349526
  C      -4.178181     -1.302518      2.556721
  C      -4.920298     -2.273933      1.842460
  C      -4.665517     -3.614381      2.040593
  C      -3.656361     -4.034326      2.943100
  C      -2.911069     -3.107784      3.642563
  C      -3.164345     -1.719957      3.475839
  C      -3.567237      0.257273      6.956832
  C      -4.531773      0.532300      8.072120
  C      -5.879843      0.464314      8.017402
  C      -6.676814      0.028067      6.869607
  N      -6.129368     -0.829713      5.998327
  C      -6.894911     -1.231893      4.951953
  N      -8.146252     -0.898079      4.684173
  C      -8.722632     -0.011889      5.547436
  C     -10.050021      0.423197      5.299302
  C     -10.647554      1.341399      6.136088
  C      -9.944131      1.860423      7.249930
  C      -8.652802      1.452300      7.519096
  C      -8.016570      0.502234      6.683995
  H      -4.604558      5.008172      7.342789
  H      -4.311388      3.403560      8.053025
  H      -4.510347      2.513336      5.456203
  H      -6.646180      4.565280      6.261003
  H      -6.650311      0.976360      2.199151
  H     -10.852428      2.840939      2.128806
  H     -12.051011      4.525338      3.533523
  H     -10.896484      5.581743      5.474806
  H      -8.579876      4.994038      6.028785
  H       1.117179      1.099195      3.963891
  H      -0.526264      0.998174      3.293470
  H       0.642475     -0.520738      5.687716
  H      -1.327829     -1.902895      5.576027
  H      -4.034442      1.941809      2.961272
  H      -5.691330     -1.930250      1.151098
  H      -5.244025     -4.363655      1.496904
  H      -3.467402     -5.099999      3.078680
  H      -2.123169     -3.440603      4.323875
  H      -3.206981     -0.791697      7.027655
  H      -4.085894      0.300598      5.997664
  H      -4.085231      0.881938      9.008707
  H      -6.436568      0.795418      8.895904
  H      -6.402616     -1.917719      4.252076
  H     -10.558501      0.019926      4.421923
  H     -11.664056      1.683438      5.935068
  H     -10.422819      2.596719      7.897600
  H      -8.126778      1.881853      8.371634
  N      -2.350493      3.769628      4.052423
  N      -2.878260      3.912874      2.965621
  H      -2.610074      4.818289      2.486741
92
Coordinates from ORCA-job orca E -6254.649045971179
  N      -2.756578      4.118383      6.836483
  Mo     -2.100175      2.631467      5.698062
  N      -2.440145      1.164979      6.971209
  C      -1.453987      0.874240      8.012865
  C      -0.885284      2.160327      8.583641
  N      -0.467973      3.052636      7.481150
  C      -0.594297      4.488820      7.805404
  C      -2.063838      4.835111      7.887167
  C       0.871633      2.766323      6.942676
  C       0.797512      3.036630      5.440552
  N      -0.312815      2.249259      4.939762
  H      -2.213921      5.925640      7.794622
  H      -2.485407      4.546890      8.871358
  H      -0.122833      5.051515      6.988791
  H      -0.060725      4.733597      8.739846
  H       1.740892      2.768656      4.942173
  H       0.615662      4.108893      5.257933
  H       1.109510      1.707215      7.109175
  H       1.636445      3.380733      7.446873
  H      -1.905460      0.290377      8.831878
  H      -0.644690      0.247910      7.590706
  H      -1.665840      2.673705      9.159308
  H      -0.038378      1.960268      9.262813
  C      -4.178935      3.975664      7.148710
  C      -4.955447      3.348073      6.037159
  C      -6.201106      3.733727      5.713193
  C      -7.013418      3.160392      4.636619
  N      -6.453899      2.223264      3.874112
  C      -7.185996      1.720714      2.852123
  N      -8.423334      2.048010      2.515302
  C      -9.030590      2.986936      3.294334
  C     -10.365576      3.361476      2.995969
  C     -11.009612      4.302555      3.768211
  C     -10.349454      4.905601      4.866308
  C      -9.050834      4.563588      5.178218
  C      -8.355957      3.600212      4.402192
  C       0.058369      1.033671      4.186154
  C      -0.132805     -0.219903      4.986596
  C      -1.245479     -0.974840      4.961396
  C      -2.393476     -0.672214      4.108078
  N      -2.719896      0.615856      3.911599
  C      -3.712488      0.889316      3.013633
  N      -4.391227      0.013315      2.307368
  C      -4.138916     -1.306661      2.539815
  C      -4.894111     -2.284240      1.848360
  C      -4.657971     -3.623548      2.076808
  C      -3.656099     -4.034622      2.988961
  C      -2.899109     -3.102008      3.667161
  C      -3.131488     -1.716847      3.467804
  C      -3.591492      0.266241      6.980271
  C      -4.561402      0.591045      8.079498
  C      -5.907430      0.531748      8.010484
  C      -6.693919      0.068363      6.868444
  N      -6.128795     -0.793035      6.015730
  C      -6.880360     -1.231591      4.977578
  N      -8.137040     -0.931738      4.703238
  C      -8.737151     -0.042511      5.548709
  C     -10.075356      0.348353      5.292598
  C     -10.699298      1.264139      6.112418
  C     -10.011225      1.824766      7.213989
  C      -8.708882      1.459513      7.489910
  C      -8.043752      0.512104      6.673371
  H      -4.602652      4.970455      7.377262
  H      -4.288858      3.361861      8.072143
  H      -4.514917      2.501847      5.477793
  H      -6.642426      4.547122      6.293209
  H      -6.677804      0.966374      2.243678
  H     -10.852821      2.879902      2.147238
  H     -12.037049      4.587955      3.535787
  H     -10.875643      5.646075      5.470736
  H      -8.568351      5.033027      6.035266
  H       1.117931      1.128049      3.906001
  H      -0.530529      1.001358      3.259923
  H       0.696453     -0.507569      5.639410
  H      -1.289418     -1.892127      5.550602
  H      -3.948255      1.942943      2.872420
  H      -5.659674     -1.945073      1.149483
  H      -5.245589     -4.377282      1.550383
  H      -3.481091     -5.098982      3.150534
  H      -2.119629     -3.430618      4.353885
  H      -3.251785     -0.783306      7.088244
  H      -4.108852      0.296531      6.017184
  H      -4.119159      0.959487      9.010809
  H      -6.471249      0.880493      8.877603
  H      -6.377522     -1.925688      4.296626
  H     -10.573195     -0.086499      4.425113
  H     -11.725155      1.572031      5.905718
  H     -10.512693      2.557842      7.847500
  H      -8.195544      1.916628      8.335977
  N      -2.358015      3.785761      4.061872
  N      -2.887752      3.972648      2.989274
  H      -2.580848      4.876693      2.541580
92
Coordinates from ORCA-job orca E -6254.650798687467
  N      -2.779013      4.083899      6.816140
  Mo     -2.101800      2.594722      5.685738
  N      -2.430809      1.135239      6.977318
  C      -1.441627      0.859325      8.019258
  C      -0.887162      2.156340      8.586018
  N      -0.475467      3.045381      7.479542
  C      -0.619286      4.482456      7.790056
  C      -2.092996      4.816751      7.861398
  C       0.867172      2.765840      6.945589
  C       0.794751      3.030398      5.443174
  N      -0.307354      2.231559      4.937104
  H      -2.250383      5.905466      7.758776
  H      -2.514807      4.534511      8.847053
  H      -0.147135      5.044665      6.973731
  H      -0.095773      4.740824      8.726999
  H       1.742110      2.768753      4.948783
  H       0.603508      4.099263      5.255512
  H       1.109523      1.707814      7.113533
  H       1.628455      3.383944      7.451262
  H      -1.885222      0.272340      8.840478
  H      -0.623581      0.242953      7.600220
  H      -1.674720      2.665092      9.155854
  H      -0.041328      1.967015      9.269836
  C      -4.198018      3.927415      7.141715
  C      -4.982685      3.308935      6.035905
  C      -6.226927      3.697180      5.710045
  C      -7.029393      3.120519      4.630220
  N      -6.460610      2.178470      3.880156
  C      -7.178427      1.673342      2.851125
  N      -8.407806      2.004168      2.490931
  C      -9.025158      2.949457      3.254951
  C     -10.352502      3.328167      2.931343
  C     -11.006225      4.275584      3.688255
  C     -10.362937      4.880683      4.794503
  C      -9.071112      4.534356      5.130649
  C      -8.367392      3.563756      4.372053
  C       0.088833      1.019510      4.187713
  C      -0.124741     -0.228877      4.987198
  C      -1.248792     -0.964421      4.961565
  C      -2.395308     -0.644606      4.114725
  N      -2.734130      0.646025      3.942360
  C      -3.728017      0.925827      3.046167
  N      -4.400822      0.055993      2.326860
  C      -4.136588     -1.265960      2.535800
  C      -4.884472     -2.238858      1.830732
  C      -4.634102     -3.579903      2.036097
  C      -3.625152     -3.995563      2.937334
  C      -2.875743     -3.066730      3.629153
  C      -3.124197     -1.681697      3.454646
  C      -3.580916      0.234749      6.993716
  C      -4.538045      0.557399      8.105450
  C      -5.884540      0.517211      8.042798
  C      -6.686480      0.078385      6.903463
  N      -6.143943     -0.787127      6.041351
  C      -6.912593     -1.211630      5.011396
  N      -8.166891     -0.891515      4.751200
  C      -8.743825      0.007066      5.603024
  C     -10.076093      0.422563      5.357038
  C     -10.676062      1.350914      6.180334
  C      -9.968535      1.898814      7.275371
  C      -8.671391      1.508726      7.541686
  C      -8.029777      0.548401      6.720979
  H      -4.627115      4.915721      7.388341
  H      -4.290661      3.300019      8.058513
  H      -4.557743      2.458547      5.473736
  H      -6.672354      4.513399      6.281300
  H      -6.662326      0.918055      2.252975
  H     -10.826688      2.845195      2.076153
  H     -12.028015      4.564586      3.436471
  H     -10.896161      5.626682      5.385707
  H      -8.600476      5.006438      5.992353
  H       1.155464      1.114350      3.936494
  H      -0.473851      0.989250      3.245099
  H       0.701622     -0.533259      5.635870
  H      -1.303410     -1.884875      5.544183
  H      -3.974100      1.980291      2.924680
  H      -5.655339     -1.895829      1.139772
  H      -5.215873     -4.330893      1.499567
  H      -3.438336     -5.060752      3.079557
  H      -2.090732     -3.397481      4.307373
  H      -3.244485     -0.815912      7.090354
  H      -4.114715      0.276569      6.037614
  H      -4.085745      0.910124      9.038091
  H      -6.437490      0.861761      8.918618
  H      -6.430601     -1.913982      4.325070
  H     -10.587803     -0.003795      4.493581
  H     -11.697088      1.678967      5.980900
  H     -10.450498      2.641925      7.912404
  H      -8.144629      1.957285      8.384308
  N      -2.381531      3.761373      4.059918
  N      -2.939581      3.974310      3.009288
  H      -2.623024      4.877052      2.568449
92
Coordinates from ORCA-job orca E -6254.650158264834
  N      -2.788572      4.066754      6.772328
  Mo     -2.092569      2.557083      5.660984
  N      -2.413683      1.109298      6.973200
  C      -1.429437      0.850829      8.022962
  C      -0.893936      2.162766      8.587991
  N      -0.478997      3.040861      7.476559
  C      -0.632223      4.482804      7.758753
  C      -2.107888      4.822914      7.804003
  C       0.868328      2.752901      6.958537
  C       0.808732      2.994636      5.453836
  N      -0.291321      2.187998      4.941908
  H      -2.258208      5.910104      7.676603
  H      -2.538415      4.564065      8.792072
  H      -0.148658      5.031409      6.939944
  H      -0.123202      4.757862      8.699126
  H       1.759449      2.729350      4.968594
  H       0.616000      4.060061      5.248783
  H       1.106358      1.697045      7.146120
  H       1.628104      3.376430      7.460916
  H      -1.873068      0.261616      8.842069
  H      -0.600685      0.243310      7.611688
  H      -1.691183      2.670029      9.145874
  H      -0.052159      1.986785      9.280427
  C      -4.211563      3.922591      7.105841
  C      -5.013346      3.304315      6.015401
  C      -6.253211      3.704244      5.687193
  C      -7.055506      3.120254      4.613573
  N      -6.477359      2.181812      3.865991
  C      -7.183589      1.672499      2.832985
  N      -8.416003      1.988580      2.468896
  C      -9.045030      2.929605      3.230404
  C     -10.374634      3.294607      2.902966
  C     -11.037605      4.241689      3.653615
  C     -10.399900      4.859596      4.755629
  C      -9.105507      4.525471      5.096098
  C      -8.394119      3.554501      4.346481
  C       0.127291      0.974980      4.203016
  C      -0.084934     -0.272523      4.999910
  C      -1.221855     -0.988808      4.982133
  C      -2.377723     -0.630245      4.168935
  N      -2.711816      0.670875      4.043652
  C      -3.723308      0.983952      3.174378
  N      -4.411621      0.140771      2.441610
  C      -4.152634     -1.189864      2.601390
  C      -4.920396     -2.132026      1.878143
  C      -4.674785     -3.481438      2.033006
  C      -3.650709     -3.932549      2.898385
  C      -2.880934     -3.032974      3.607321
  C      -3.125754     -1.640556      3.487288
  C      -3.561322      0.201831      7.001947
  C      -4.516567      0.529520      8.112503
  C      -5.863147      0.493151      8.052299
  C      -6.667533      0.060273      6.911205
  N      -6.129211     -0.804041      6.044917
  C      -6.904647     -1.221211      5.015462
  N      -8.157699     -0.895324      4.759689
  C      -8.728457      0.005100      5.613720
  C     -10.058391      0.430630      5.372394
  C     -10.648549      1.361995      6.199372
  C      -9.933955      1.904377      7.292612
  C      -8.638543      1.505034      7.553959
  C      -8.007654      0.539968      6.729518
  H      -4.628635      4.914888      7.354113
  H      -4.298004      3.296102      8.023770
  H      -4.602646      2.442602      5.464413
  H      -6.693088      4.532099      6.247202
  H      -6.651898      0.928477      2.234609
  H     -10.843103      2.803064      2.049446
  H     -12.061362      4.521382      3.399167
  H     -10.939622      5.606181      5.340331
  H      -8.639688      5.008335      5.954763
  H       1.193694      1.078842      3.958393
  H      -0.432386      0.935793      3.257974
  H       0.742369     -0.600330      5.635708
  H      -1.275828     -1.919547      5.547851
  H      -3.977124      2.040432      3.098577
  H      -5.701997     -1.761170      1.214152
  H      -5.271655     -4.210462      1.482917
  H      -3.466959     -5.003056      2.999159
  H      -2.083277     -3.395455      4.255150
  H      -3.221902     -0.847552      7.102669
  H      -4.098105      0.234997      6.047200
  H      -4.063072      0.881478      9.044992
  H      -6.416530      0.837261      8.927972
  H      -6.429152     -1.923939      4.324817
  H     -10.575991      0.009280      4.509848
  H     -11.668188      1.697108      6.003917
  H     -10.408799      2.650335      7.931792
  H      -8.103091      1.947843      8.394227
  N      -2.386978      3.741085      4.036306
  N      -2.951548      3.989331      2.998597
  H      -2.613714      4.893423      2.572969
92
Coordinates from ORCA-job orca E -6254.652902718158
  N      -2.805094      4.034402      6.742791
  Mo     -2.081229      2.515998      5.640673
  N      -2.400262      1.077106      6.973119
  C      -1.417492      0.833265      8.027590
  C      -0.897127      2.153734      8.587467
  N      -0.481012      3.025776      7.472328
  C      -0.648762      4.468813      7.737720
  C      -2.127916      4.802813      7.767629
  C       0.871825      2.737709      6.964718
  C       0.822962      2.965870      5.459762
  N      -0.273374      2.153713      4.939714
  H      -2.276779      5.889476      7.631043
  H      -2.560786      4.554217      8.757576
  H      -0.159315      5.012739      6.919362
  H      -0.151780      4.756098      8.681024
  H       1.776906      2.700435      4.981346
  H       0.629762      4.029588      5.243428
  H       1.109361      1.684137      7.165023
  H       1.627478      3.366031      7.467841
  H      -1.858505      0.244263      8.848261
  H      -0.580780      0.232395      7.622389
  H      -1.702429      2.658489      9.136292
  H      -0.058450      1.988902      9.286355
  C      -4.228722      3.893311      7.080648
  C      -5.039598      3.280069      5.997891
  C      -6.275053      3.689408      5.663328
  C      -7.078263      3.107333      4.590216
  N      -6.501226      2.168603      3.841684
  C      -7.206662      1.660939      2.807640
  N      -8.440128      1.974136      2.445515
  C      -9.069282      2.913822      3.209342
  C     -10.400342      3.276090      2.886012
  C     -11.062630      4.223064      3.638024
  C     -10.421917      4.843804      4.736577
  C      -9.125708      4.511796      5.073174
  C      -8.416441      3.540760      4.322885
  C       0.152829      0.946310      4.196842
  C      -0.064731     -0.290201      5.003348
  C      -1.222621     -0.971997      5.002228
  C      -2.372148     -0.591757      4.192028
  N      -2.705018      0.714809      4.066016
  C      -3.714657      1.022974      3.188824
  N      -4.394639      0.179686      2.450634
  C      -4.136356     -1.150731      2.608796
  C      -4.896125     -2.090621      1.875352
  C      -4.647871     -3.440332      2.026031
  C      -3.627533     -3.890783      2.895495
  C      -2.865245     -2.992204      3.614525
  C      -3.116205     -1.599874      3.501830
  C      -3.552858      0.173434      7.016423
  C      -4.503506      0.518001      8.125448
  C      -5.850801      0.495264      8.068216
  C      -6.662775      0.067935      6.928135
  N      -6.132451     -0.797607      6.058175
  C      -6.914202     -1.207041      5.029031
  N      -8.164944     -0.871871      4.777986
  C      -8.728172      0.030202      5.636095
  C     -10.055706      0.465435      5.399935
  C     -10.635887      1.399022      6.231474
  C      -9.914564      1.934436      7.323745
  C      -8.621250      1.525542      7.579918
  C      -8.000364      0.557367      6.750624
  H      -4.641944      4.885598      7.335029
  H      -4.310109      3.263508      7.997113
  H      -4.636201      2.413088      5.449458
  H      -6.710521      4.525090      6.216717
  H      -6.669774      0.920762      2.209049
  H     -10.870599      2.782705      2.034417
  H     -12.087981      4.500720      3.387567
  H     -10.960768      5.590826      5.321657
  H      -8.657134      4.997036      5.929462
  H       1.218604      1.051441      3.951660
  H      -0.410024      0.901250      3.253335
  H       0.758540     -0.637664      5.633407
  H      -1.292801     -1.900337      5.570620
  H      -3.981187      2.074769      3.111536
  H      -5.673175     -1.718550      1.206650
  H      -5.238009     -4.168903      1.468057
  H      -3.438650     -4.960897      2.991320
  H      -2.067498     -3.359752      4.260686
  H      -3.220863     -0.877721      7.123720
  H      -4.094295      0.207901      6.065020
  H      -4.045207      0.868340      9.056296
  H      -6.400356      0.846446      8.943396
  H      -6.444880     -1.910444      4.333608
  H     -10.580176      0.050940      4.538119
  H     -11.653898      1.741783      6.039985
  H     -10.383421      2.682294      7.965219
  H      -8.076519      1.960737      8.418121
  N      -2.386208      3.728496      4.040433
  N      -2.969089      4.030304      3.027478
  H      -2.607026      4.932135      2.617442
92
Coordinates from ORCA-job orca E -6254.639995128922
  N      -2.773319      4.040465      6.694071
  Mo     -2.035142      2.508512      5.598220
  N      -2.381337      1.075478      6.931111
  C      -1.411527      0.829914      7.995866
  C      -0.890995      2.156094      8.556598
  N      -0.456600      3.019836      7.440876
  C      -0.616462      4.467870      7.699464
  C      -2.091614      4.810627      7.717923
  C       0.902205      2.716331      6.956728
  C       0.879167      2.925265      5.449263
  N      -0.215291      2.118517      4.920331
  H      -2.235569      5.896885      7.574321
  H      -2.536823      4.567645      8.703602
  H      -0.116333      5.005673      6.882787
  H      -0.126932      4.757625      8.645624
  H       1.839625      2.645202      4.990516
  H       0.698966      3.986393      5.219936
  H       1.131238      1.662171      7.165071
  H       1.651709      3.344325      7.467771
  H      -1.862397      0.244245      8.812878
  H      -0.569799      0.228106      7.602398
  H      -1.700264      2.666147      9.093660
  H      -0.060742      1.990894      9.265018
  C      -4.201551      3.936864      7.047564
  C      -5.030847      3.327310      5.970062
  C      -6.262771      3.753076      5.656444
  C      -7.047278      3.148133      4.586771
  N      -6.416333      2.232587      3.860509
  C      -7.074359      1.687383      2.819308
  N      -8.315088      1.941572      2.428404
  C      -9.001406      2.857463      3.172468
  C     -10.341489      3.157760      2.818894
  C     -11.059859      4.081674      3.546202
  C     -10.472017      4.743300      4.651219
  C      -9.170247      4.473742      5.018816
  C      -8.399745      3.526032      4.293136
  C       0.217612      0.910061      4.178269
  C       0.008410     -0.353450      4.962284
  C      -1.158204     -1.023260      5.015577
  C      -2.367140     -0.587514      4.336023
  N      -2.685104      0.731119      4.369669
  C      -3.758570      1.136347      3.606387
  N      -4.507049      0.368528      2.854647
  C      -4.266173     -0.977438      2.867758
  C      -5.103626     -1.838120      2.120830
  C      -4.871559     -3.199346      2.128693
  C      -3.791033     -3.740327      2.865186
  C      -2.954024     -2.919665      3.593416
  C      -3.185038     -1.518851      3.627230
  C      -3.538815      0.178886      6.973843
  C      -4.505468      0.512869      8.078176
  C      -5.852330      0.469738      8.009568
  C      -6.664064      0.033067      6.879543
  N      -6.130413     -0.826353      6.007883
  C      -6.909942     -1.248420      4.987765
  N      -8.172043     -0.937163      4.744920
  C      -8.739923     -0.043851      5.606200
  C     -10.079679      0.360349      5.381597
  C     -10.674544      1.282536      6.215487
  C      -9.951497      1.835835      7.298146
  C      -8.646925      1.455803      7.543424
  C      -8.010773      0.499701      6.714415
  H      -4.598340      4.937401      7.301080
  H      -4.285859      3.316493      7.969464
  H      -4.645061      2.454245      5.424347
  H      -6.697653      4.586269      6.205075
  H      -6.485387      0.978618      2.236342
  H     -10.772525      2.636788      1.963355
  H     -12.090592      4.309223      3.269147
  H     -11.055790      5.471206      5.216628
  H      -8.742659      4.986266      5.877800
  H       1.280425      1.009160      3.915589
  H      -0.352716      0.893577      3.239748
  H       0.862471     -0.718876      5.540474
  H      -1.207075     -1.973450      5.545308
  H      -4.017659      2.196279      3.645745
  H      -5.926057     -1.397062      1.556689
  H      -5.521211     -3.866425      1.560543
  H      -3.616248     -4.816871      2.849238
  H      -2.115227     -3.347389      4.134153
  H      -3.202020     -0.867662      7.094345
  H      -4.082809      0.196411      6.020636
  H      -4.060690      0.868936      9.013451
  H      -6.403030      0.815971      8.886064
  H      -6.433999     -1.942067      4.295200
  H     -10.600739     -0.070966      4.526664
  H     -11.701291      1.601447      6.033686
  H     -10.427629      2.574963      7.944206
  H      -8.112647      1.910080      8.378336
  N      -2.319868      3.733390      3.995921
  N      -2.881437      4.034011      2.978035
  H      -2.505274      4.924236      2.552087
92
Coordinates from ORCA-job orca E -6254.641783171082
  N      -2.797087      4.024565      6.682211
  Mo     -2.036860      2.494594      5.581720
  N      -2.382354      1.048295      6.904798
  C      -1.410723      0.798529      7.967289
  C      -0.899493      2.124551      8.542177
  N      -0.467797      3.002979      7.435768
  C      -0.642379      4.447583      7.703090
  C      -2.119975      4.778771      7.720839
  C       0.895233      2.713844      6.953363
  C       0.875857      2.930993      5.448667
  N      -0.210891      2.118420      4.909945
  H      -2.267910      5.867490      7.599759
  H      -2.565409      4.515206      8.701343
  H      -0.143056      4.994517      6.892030
  H      -0.158716      4.735269      8.652945
  H       1.839519      2.662181      4.990001
  H       0.687920      3.991993      5.223331
  H       1.131425      1.660497      7.157409
  H       1.637689      3.343865      7.472180
  H      -1.858840      0.202449      8.778262
  H      -0.564606      0.206256      7.569234
  H      -1.713465      2.623510      9.082538
  H      -0.069333      1.958687      9.250436
  C      -4.223001      3.907749      7.043423
  C      -5.057108      3.311980      5.963753
  C      -6.285153      3.748651      5.649402
  C      -7.066122      3.149708      4.574825
  N      -6.431884      2.234883      3.851397
  C      -7.084626      1.688684      2.808269
  N      -8.326086      1.936007      2.416188
  C      -9.017080      2.849338      3.159496
  C     -10.357798      3.144613      2.804163
  C     -11.079460      4.068265      3.528434
  C     -10.494636      4.734860      4.632109
  C      -9.192292      4.470451      5.001324
  C      -8.418617      3.523815      4.278141
  C       0.238199      0.918639      4.162350
  C       0.045740     -0.342304      4.951031
  C      -1.126580     -0.998842      5.024030
  C      -2.334731     -0.559040      4.347937
  N      -2.650818      0.763789      4.362349
  C      -3.726278      1.152643      3.588917
  N      -4.470703      0.372390      2.847814
  C      -4.233078     -0.972976      2.883901
  C      -5.069740     -1.844568      2.149331
  C      -4.838860     -3.205715      2.180057
  C      -3.759659     -3.734055      2.927232
  C      -2.923604     -2.901638      3.643400
  C      -3.154399     -1.500452      3.654192
  C      -3.544178      0.155358      6.948885
  C      -4.496395      0.469297      8.071421
  C      -5.844132      0.433906      8.015303
  C      -6.666913      0.031756      6.879229
  N      -6.148550     -0.819114      5.990272
  C      -6.936393     -1.208450      4.962854
  N      -8.192272     -0.869603      4.727193
  C      -8.744156      0.016623      5.606413
  C     -10.078013      0.445636      5.393382
  C     -10.657066      1.357966      6.248909
  C      -9.923722      1.877759      7.341245
  C      -8.624557      1.473240      7.575194
  C      -8.005582      0.524399      6.725074
  H      -4.624418      4.901227      7.317201
  H      -4.296094      3.271469      7.955645
  H      -4.674216      2.445797      5.406469
  H      -6.718341      4.580398      6.201820
  H      -6.487995      0.983994      2.228493
  H     -10.786476      2.620237      1.949507
  H     -12.110864      4.291700      3.250555
  H     -11.081496      5.461994      5.195273
  H      -8.766992      4.985934      5.859770
  H       1.297804      1.033296      3.894531
  H      -0.337788      0.892614      3.227091
  H       0.904257     -0.711480      5.519850
  H      -1.178882     -1.943890      5.562744
  H      -3.991277      2.210351      3.604614
  H      -5.890418     -1.411893      1.576196
  H      -5.487582     -3.881851      1.621676
  H      -3.584346     -4.810597      2.929407
  H      -2.085303     -3.322585      4.189899
  H      -3.211805     -0.895356      7.040994
  H      -4.102240      0.199531      6.005774
  H      -4.040425      0.801185      9.010113
  H      -6.386305      0.758816      8.905234
  H      -6.472295     -1.896478      4.256433
  H     -10.608227      0.041327      4.530928
  H     -11.679316      1.695996      6.076460
  H     -10.388252      2.610225      8.003141
  H      -8.079299      1.900381      8.417302
  N      -2.330953      3.719695      3.987709
  N      -2.904582      4.023782      2.975417
  H      -2.542063      4.919884      2.551699
92
Coordinates from ORCA-job orca E -6254.644567453972
  N      -2.807496      4.009636      6.679928
  Mo     -2.038282      2.478478      5.580624
  N      -2.378422      1.035560      6.914210
  C      -1.402886      0.792699      7.974532
  C      -0.896216      2.121498      8.544160
  N      -0.469073      2.997020      7.434040
  C      -0.649231      4.441882      7.695102
  C      -2.128567      4.769544      7.712482
  C       0.894801      2.708011      6.951448
  C       0.875253      2.919881      5.446971
  N      -0.211999      2.106276      4.908816
  H      -2.276411      5.858072      7.587395
  H      -2.570269      4.511792      8.696435
  H      -0.150693      4.987225      6.882515
  H      -0.166975      4.734297      8.644270
  H       1.838424      2.650512      4.987744
  H       0.687903      3.980784      5.217820
  H       1.131147      1.655893      7.161254
  H       1.637140      3.340327      7.467840
  H      -1.846383      0.197785      8.788996
  H      -0.555605      0.202125      7.575813
  H      -1.710948      2.619596      9.084353
  H      -0.064187      1.960690      9.251381
  C      -4.232944      3.894168      7.041263
  C      -5.068056      3.296666      5.964943
  C      -6.294898      3.734257      5.646656
  C      -7.074252      3.139524      4.568986
  N      -6.437971      2.229653      3.841093
  C      -7.086964      1.689634      2.792317
  N      -8.328329      1.936225      2.400171
  C      -9.022136      2.843314      3.148952
  C     -10.362797      3.138593      2.793932
  C     -11.086326      4.058023      3.522011
  C     -10.502945      4.720576      4.628864
  C      -9.200514      4.455856      4.997934
  C      -8.425973      3.513347      4.271292
  C       0.231394      0.908996      4.156339
  C       0.040249     -0.344362      4.953959
  C      -1.138273     -0.989205      5.031105
  C      -2.341069     -0.547891      4.346607
  N      -2.664126      0.775496      4.352154
  C      -3.738378      1.151234      3.569361
  N      -4.470551      0.363555      2.824235
  C      -4.222977     -0.979313      2.864395
  C      -5.044562     -1.857501      2.121077
  C      -4.802886     -3.216726      2.154756
  C      -3.726698     -3.735004      2.912936
  C      -2.904890     -2.895491      3.637663
  C      -3.148561     -1.496299      3.647118
  C      -3.541677      0.143751      6.968003
  C      -4.493166      0.472706      8.086404
  C      -5.841305      0.446792      8.030749
  C      -6.667227      0.045997      6.894666
  N      -6.151172     -0.803884      6.003393
  C      -6.939770     -1.186263      4.972852
  N      -8.192840     -0.839877      4.736230
  C      -8.742960      0.044990      5.618534
  C     -10.074318      0.481148      5.405353
  C     -10.650066      1.391827      6.264878
  C      -9.916975      1.902767      7.361565
  C      -8.620156      1.491371      7.595488
  C      -8.004250      0.544043      6.740789
  H      -4.634024      4.888319      7.312992
  H      -4.305763      3.259890      7.955094
  H      -4.683675      2.428980      5.408768
  H      -6.727579      4.568208      6.197747
  H      -6.484256      0.991932      2.209680
  H     -10.789879      2.617632      1.936291
  H     -12.118024      4.281411      3.245009
  H     -11.091026      5.444851      5.194549
  H      -8.776061      4.968664      5.858834
  H       1.288923      1.022421      3.880136
  H      -0.354153      0.878230      3.226788
  H       0.895171     -0.718210      5.524743
  H      -1.196045     -1.932125      5.573603
  H      -4.021745      2.203147      3.583209
  H      -5.862296     -1.431386      1.538805
  H      -5.439655     -3.898478      1.589384
  H      -3.541043     -4.809841      2.916703
  H      -2.066911     -3.312128      4.189248
  H      -3.212917     -0.907427      7.069932
  H      -4.098841      0.184405      6.024984
  H      -4.035092      0.808007      9.022936
  H      -6.381967      0.781204      8.917935
  H      -6.477197     -1.873618      4.263539
  H     -10.606001      0.084693      4.540065
  H     -11.670599      1.735361      6.092346
  H     -10.380574      2.633690      8.025869
  H      -8.071867      1.909891      8.439820
  N      -2.334545      3.716284      4.000642
  N      -2.913567      4.048890      2.999689
  H      -2.546242      4.951222      2.593627
92
Coordinates from ORCA-job orca E -6254.649813689532
  N      -2.805265      4.021389      6.684793
  Mo     -2.035480      2.490159      5.587968
  N      -2.383649      1.041385      6.909860
  C      -1.413601      0.795788      7.976254
  C      -0.903264      2.121262      8.547504
  N      -0.470524      3.000320      7.440318
  C      -0.649490      4.443911      7.708401
  C      -2.128557      4.770173      7.727121
  C       0.894130      2.714412      6.958417
  C       0.876589      2.932026      5.454363
  N      -0.209363      2.119790      4.914262
  H      -2.276841      5.859966      7.614029
  H      -2.571156      4.501190      8.707746
  H      -0.151179      4.992208      6.897696
  H      -0.166741      4.732234      8.658583
  H       1.840342      2.664502      4.995466
  H       0.689235      3.993728      5.228001
  H       1.131486      1.662037      7.165435
  H       1.634869      3.345893      7.478042
  H      -1.863507      0.202577      8.788583
  H      -0.566847      0.202460      7.581777
  H      -1.718955      2.619991      9.085716
  H      -0.073660      1.958089      9.256979
  C      -4.230209      3.900213      7.040759
  C      -5.061685      3.305583      5.959629
  C      -6.287522      3.746245      5.638360
  C      -7.080213      3.152456      4.568057
  N      -6.466949      2.226617      3.838558
  C      -7.139596      1.688164      2.802491
  N      -8.381029      1.952842      2.424008
  C      -9.050189      2.876756      3.173773
  C     -10.391743      3.187796      2.836051
  C     -11.092985      4.119677      3.570070
  C     -10.485542      4.778893      4.665984
  C      -9.181591      4.498609      5.017862
  C      -8.429980      3.543105      4.284733
  C       0.234268      0.919731      4.165658
  C       0.040700     -0.328472      4.969443
  C      -1.137431     -0.974998      5.036500
  C      -2.327279     -0.542265      4.322830
  N      -2.648706      0.780895      4.296272
  C      -3.707011      1.142440      3.486322
  N      -4.432452      0.340818      2.749506
  C      -4.191863     -1.001743      2.826719
  C      -5.009912     -1.894723      2.097352
  C      -4.775420     -3.253804      2.168336
  C      -3.710126     -3.757725      2.951237
  C      -2.891891     -2.903921      3.663333
  C      -3.127885     -1.503887      3.633270
  C      -3.548005      0.151102      6.949798
  C      -4.498105      0.469716      8.071800
  C      -5.846169      0.438974      8.018399
  C      -6.669805      0.034394      6.881354
  N      -6.152728     -0.822945      5.997402
  C      -6.942039     -1.217325      4.971403
  N      -8.197333     -0.879401      4.736273
  C      -8.748837      0.011805      5.611673
  C     -10.082634      0.440602      5.398412
  C     -10.658293      1.359795      6.249092
  C      -9.922659      1.887927      7.335937
  C      -8.623303      1.484226      7.569666
  C      -8.007868      0.528158      6.724369
  H      -4.634256      4.892451      7.314951
  H      -4.304897      3.262387      7.951991
  H      -4.676816      2.439375      5.401096
  H      -6.715082      4.582162      6.191204
  H      -6.560427      0.970496      2.220053
  H     -10.837712      2.668110      1.987262
  H     -12.125431      4.355627      3.306615
  H     -11.056336      5.512792      5.236935
  H      -8.738651      5.008373      5.871553
  H       1.292976      1.034301      3.894390
  H      -0.347076      0.881487      3.233928
  H       0.892165     -0.699695      5.546868
  H      -1.203674     -1.911639      5.589367
  H      -3.975777      2.197732      3.463230
  H      -5.819333     -1.479632      1.495801
  H      -5.409670     -3.946771      1.613841
  H      -3.530712     -4.833081      2.985314
  H      -2.063223     -3.310980      4.237038
  H      -3.221305     -0.902117      7.036686
  H      -4.103670      0.207239      6.006644
  H      -4.039456      0.798398      9.010366
  H      -6.388075      0.763523      8.908630
  H      -6.478332     -1.910300      4.267471
  H     -10.616601      0.031905      4.540210
  H     -11.680922      1.697202      6.076587
  H     -10.386632      2.625539      7.992548
  H      -8.071967      1.914974      8.405917
  N      -2.337444      3.707102      3.998139
  N      -2.922264      4.009699      2.990078
  H      -2.543690      4.887921      2.545397
92
Coordinates from ORCA-job orca E -6254.652062460368
  N      -2.805477      4.019509      6.683817
  Mo     -2.030803      2.486766      5.590206
  N      -2.380562      1.038448      6.913589
  C      -1.412778      0.796867      7.983195
  C      -0.903819      2.123332      8.550600
  N      -0.469173      2.999852      7.441584
  C      -0.648743      4.443842      7.707158
  C      -2.128207      4.769656      7.724529
  C       0.896570      2.712224      6.962420
  C       0.882330      2.926275      5.458138
  N      -0.204191      2.115742      4.917003
  H      -2.275481      5.859573      7.610079
  H      -2.570219      4.503098      8.706216
  H      -0.149533      4.990671      6.896037
  H      -0.166972      4.733646      8.657396
  H       1.846270      2.656057      5.001283
  H       0.698246      3.988223      5.228798
  H       1.132653      1.660426      7.173524
  H       1.636657      3.344588      7.481931
  H      -1.864331      0.206508      8.796785
  H      -0.565142      0.202443      7.592519
  H      -1.720742      2.623276      9.085869
  H      -0.075220      1.962708      9.261750
  C      -4.230799      3.901606      7.035526
  C      -5.060909      3.305022      5.954840
  C      -6.286038      3.746519      5.630550
  C      -7.084287      3.152545      4.564000
  N      -6.479251      2.222153      3.832608
  C      -7.160868      1.683913      2.801717
  N      -8.403384      1.952597      2.430627
  C      -9.063968      2.880741      3.182590
  C     -10.406900      3.195193      2.853887
  C     -11.100159      4.130433      3.591292
  C     -10.482834      4.789765      4.681581
  C      -9.177195      4.506079      5.024517
  C      -8.434152      3.547002      4.287874
  C       0.235189      0.913854      4.169730
  C       0.035122     -0.328194      4.980040
  C      -1.148431     -0.965502      5.043702
  C      -2.328683     -0.531216      4.314277
  N      -2.647651      0.793058      4.272376
  C      -3.697297      1.148068      3.448356
  N      -4.418611      0.341090      2.713539
  C      -4.182367     -1.001107      2.806750
  C      -4.997721     -1.899134      2.080822
  C      -4.767529     -3.258075      2.167413
  C      -3.708931     -3.756428      2.962749
  C      -2.893366     -2.897646      3.672141
  C      -3.125634     -1.497358      3.626464
  C      -3.545755      0.149153      6.952485
  C      -4.497889      0.473367      8.070839
  C      -5.845900      0.443672      8.015833
  C      -6.667935      0.034905      6.878368
  N      -6.148025     -0.823076      5.996579
  C      -6.935828     -1.221535      4.970459
  N      -8.191532     -0.887193      4.734239
  C      -8.746296      0.004050      5.607910
  C     -10.081160      0.428689      5.393540
  C     -10.659288      1.348070      6.242434
  C      -9.925630      1.880708      7.328389
  C      -8.625217      1.481204      7.563044
  C      -8.007169      0.525039      6.719500
  H      -4.634125      4.895318      7.305452
  H      -4.309243      3.266882      7.948696
  H      -4.674830      2.437080      5.398562
  H      -6.710911      4.585357      6.181831
  H      -6.589166      0.960005      2.219510
  H     -10.860458      2.675050      2.009376
  H     -12.133848      4.368988      3.335145
  H     -11.047286      5.526473      5.255223
  H      -8.726401      5.016039      5.874216
  H       1.294289      1.024576      3.898095
  H      -0.347556      0.871984      3.239093
  H       0.881029     -0.702869      5.563085
  H      -1.225117     -1.898410      5.601882
  H      -3.962000      2.203438      3.408640
  H      -5.801679     -1.487793      1.469443
  H      -5.399658     -3.955043      1.615503
  H      -3.532373     -4.831794      3.009206
  H      -2.069768     -3.302670      4.255484
  H      -3.220803     -0.904301      7.043172
  H      -4.097986      0.205543      6.007472
  H      -4.040374      0.803703      9.009406
  H      -6.389286      0.770785      8.904206
  H      -6.469617     -1.914583      4.267552
  H     -10.614429      0.017375      4.536134
  H     -11.682912      1.682162      6.069093
  H     -10.392391      2.618334      7.982991
  H      -8.073784      1.914420      8.397921
  N      -2.332215      3.703630      4.003969
  N      -2.917171      4.011951      2.997290
  H      -2.534725      4.889006      2.554458
92
Coordinates from ORCA-job orca E -6254.654397407484
  N      -2.814774      4.012343      6.682585
  Mo     -2.033921      2.478222      5.591165
  N      -2.381602      1.031943      6.919275
  C      -1.413042      0.795550      7.989103
  C      -0.906164      2.124101      8.550834
  N      -0.473362      2.997385      7.438191
  C      -0.654836      4.441828      7.699911
  C      -2.135012      4.765138      7.719457
  C       0.892932      2.708982      6.960012
  C       0.879467      2.918928      5.455853
  N      -0.207320      2.108307      4.915362
  H      -2.282843      5.854976      7.603480
  H      -2.573516      4.501233      8.703591
  H      -0.157214      4.987252      6.886883
  H      -0.172275      4.734551      8.648871
  H       1.843309      2.646997      4.999851
  H       0.696981      3.980801      5.223248
  H       1.128630      1.657934      7.174976
  H       1.632604      3.342746      7.478465
  H      -1.863014      0.207712      8.805476
  H      -0.564846      0.200910      7.599878
  H      -1.723580      2.624768      9.084723
  H      -0.076788      1.967527      9.261942
  C      -4.238850      3.895689      7.035088
  C      -5.070375      3.299344      5.956259
  C      -6.294853      3.743443      5.631565
  C      -7.098658      3.153599      4.566635
  N      -6.501227      2.221551      3.830845
  C      -7.188831      1.690146      2.800062
  N      -8.430074      1.968062      2.432251
  C      -9.082819      2.898197      3.188529
  C     -10.424893      3.221362      2.864886
  C     -11.110808      4.157758      3.607700
  C     -10.486492      4.809874      4.698373
  C      -9.181452      4.517529      5.036374
  C      -8.446585      3.556466      4.294635
  C       0.230462      0.906320      4.168093
  C       0.034457     -0.328528      4.988714
  C      -1.151863     -0.960419      5.055134
  C      -2.324916     -0.531264      4.310262
  N      -2.654198      0.791461      4.257809
  C      -3.695850      1.132323      3.416907
  N      -4.401402      0.315809      2.677804
  C      -4.156187     -1.023666      2.781303
  C      -4.955122     -1.931502      2.049601
  C      -4.714360     -3.288043      2.144751
  C      -3.660489     -3.773289      2.954217
  C      -2.860776     -2.904425      3.669546
  C      -3.105431     -1.506512      3.616233
  C      -3.547970      0.144448      6.962423
  C      -4.499981      0.478649      8.077615
  C      -5.848045      0.454111      8.021780
  C      -6.670490      0.043543      6.884432
  N      -6.150684     -0.816303      6.004224
  C      -6.938240     -1.215902      4.977875
  N      -8.193414     -0.881198      4.740964
  C      -8.748528      0.011224      5.613562
  C     -10.082693      0.436946      5.397567
  C     -10.659998      1.358809      6.244381
  C      -9.926684      1.892990      7.329790
  C      -8.626848      1.492743      7.565804
  C      -8.009383      0.534358      6.724068
  H      -4.641959      4.889617      7.304630
  H      -4.316848      3.261862      7.949041
  H      -4.684565      2.430640      5.400213
  H      -6.715755      4.584635      6.183183
  H      -6.622154      0.964172      2.215427
  H     -10.883804      2.706532      2.019951
  H     -12.143973      4.403016      3.355699
  H     -11.044966      5.548053      5.276009
  H      -8.724868      5.022323      5.886340
  H       1.288074      1.018735      3.891314
  H      -0.357191      0.855950      3.240853
  H       0.879384     -0.702011      5.573635
  H      -1.234359     -1.888957      5.620211
  H      -3.970362      2.184132      3.365713
  H      -5.755039     -1.529377      1.426864
  H      -5.333678     -3.992864      1.588255
  H      -3.474298     -4.846753      3.007064
  H      -2.039492     -3.301177      4.262426
  H      -3.226025     -0.909482      7.059159
  H      -4.098763      0.199692      6.017051
  H      -4.041854      0.811451      9.015065
  H      -6.391243      0.786739      8.908182
  H      -6.471879     -1.910551      4.275797
  H     -10.616463      0.025298      4.540586
  H     -11.683216      1.693672      6.069738
  H     -10.393671      2.632326      7.982310
  H      -8.074088      1.926356      8.399555
  N      -2.335846      3.699774      4.012750
  N      -2.922702      4.021094      3.010827
  H      -2.521406      4.885671      2.561078
92
Coordinates from ORCA-job orca E -6254.657212571921
  N      -2.809725      4.004694      6.679259
  Mo     -2.014860      2.467692      5.597038
  N      -2.368271      1.024368      6.930480
  C      -1.406820      0.799075      8.009116
  C      -0.904939      2.131358      8.559538
  N      -0.466537      2.996457      7.441497
  C      -0.648852      4.442314      7.695529
  C      -2.129635      4.765364      7.709388
  C       0.903713      2.702796      6.973923
  C       0.902271      2.898985      5.468578
  N      -0.185837      2.092378      4.925990
  H      -2.275096      5.854781      7.584457
  H      -2.568431      4.511594      8.696336
  H      -0.147827      4.982945      6.881417
  H      -0.169561      4.739187      8.644824
  H       1.867340      2.617134      5.021375
  H       0.729999      3.960811      5.225015
  H       1.135881      1.653797      7.201990
  H       1.640216      3.340492      7.492081
  H      -1.861611      0.219521      8.828868
  H      -0.555970      0.201131      7.630829
  H      -1.726491      2.635394      9.083914
  H      -0.078741      1.983218      9.275918
  C      -4.236676      3.903670      7.016291
  C      -5.062894      3.300275      5.937777
  C      -6.286317      3.743248      5.606113
  C      -7.097434      3.146670      4.549836
  N      -6.508610      2.209427      3.812104
  C      -7.209698      1.669919      2.793787
  N      -8.455824      1.943556      2.441161
  C      -9.099418      2.877665      3.200263
  C     -10.446359      3.196418      2.893417
  C     -11.123749      4.136047      3.640152
  C     -10.485420      4.795873      4.717953
  C      -9.175057      4.507997      5.039100
  C      -8.449207      3.544523      4.292564
  C       0.239552      0.885013      4.182710
  C       0.014098     -0.338065      5.011657
  C      -1.187022     -0.944006      5.063125
  C      -2.337046     -0.501720      4.288813
  N      -2.649019      0.825399      4.211061
  C      -3.673087      1.164965      3.348042
  N      -4.380445      0.346642      2.613084
  C      -4.154531     -0.994081      2.741212
  C      -4.957787     -1.902454      2.015510
  C      -4.736587     -3.260497      2.135154
  C      -3.697919     -3.746065      2.963673
  C      -2.894248     -2.876734      3.674417
  C      -3.119761     -1.476638      3.596431
  C      -3.538189      0.141008      6.974898
  C      -4.495898      0.493924      8.078819
  C      -5.843894      0.473266      8.017891
  C      -6.663919      0.049897      6.882209
  N      -6.138749     -0.811951      6.006843
  C      -6.924139     -1.221893      4.981988
  N      -8.180627     -0.895463      4.743303
  C      -8.742095     -0.002620      5.611911
  C     -10.079759      0.411418      5.395861
  C     -10.663304      1.331599      6.240387
  C      -9.933820      1.875771      7.323346
  C      -8.630618      1.487038      7.559237
  C      -8.006507      0.530465      6.719858
  H      -4.634906      4.903875      7.269421
  H      -4.330004      3.281833      7.937201
  H      -4.674114      2.425880      5.390363
  H      -6.704295      4.591044      6.151284
  H      -6.652086      0.935126      2.210808
  H     -10.916020      2.675118      2.058352
  H     -12.161030      4.377630      3.401826
  H     -11.037218      5.536436      5.298977
  H      -8.707129      5.018774      5.879720
  H       1.300713      0.980575      3.912696
  H      -0.344720      0.835097      3.253350
  H       0.840400     -0.723365      5.614760
  H      -1.298801     -1.864655      5.636597
  H      -3.929997      2.219093      3.270017
  H      -5.745305     -1.499299      1.377787
  H      -5.359264     -3.965945      1.583197
  H      -3.526387     -4.820839      3.036136
  H      -2.085116     -3.277640      4.282780
  H      -3.220513     -0.912661      7.088143
  H      -4.080363      0.188893      6.024120
  H      -4.041123      0.834670      9.015133
  H      -6.389733      0.818009      8.897945
  H      -6.452952     -1.916730      4.282243
  H     -10.612214     -0.006792      4.541195
  H     -11.689527      1.657348      6.065646
  H     -10.407144      2.613551      7.973026
  H      -8.078362      1.926648      8.390089
  N      -2.313108      3.697437      4.031548
  N      -2.897416      4.042114      3.035617
  H      -2.488240      4.910182      2.600824
92
Coordinates from ORCA-job orca E -6254.659979134669
  N      -2.827289      3.983414      6.677273
  Mo     -2.012443      2.447464      5.599260
  N      -2.361911      1.007595      6.942207
  C      -1.400723      0.794987      8.022464
  C      -0.907480      2.133027      8.560245
  N      -0.472973      2.990872      7.434491
  C      -0.661242      4.437445      7.680327
  C      -2.143795      4.753089      7.697672
  C       0.900892      2.697078      6.973828
  C       0.906100      2.882273      5.468499
  N      -0.181461      2.075657      4.925352
  H      -2.292465      5.841666      7.566547
  H      -2.575619      4.506552      8.689865
  H      -0.163711      4.975615      6.862465
  H      -0.181240      4.740815      8.627186
  H       1.872292      2.595481      5.026949
  H       0.738822      3.943676      5.216259
  H       1.132920      1.650384      7.212026
  H       1.633445      3.339687      7.491572
  H      -1.852123      0.220538      8.847779
  H      -0.547065      0.197851      7.648553
  H      -1.732220      2.637181      9.079506
  H      -0.080397      1.996553      9.277763
  C      -4.253363      3.890455      7.009289
  C      -5.079183      3.285928      5.932867
  C      -6.301903      3.731710      5.600033
  C      -7.121206      3.141671      4.545670
  N      -6.542943      2.205692      3.797215
  C      -7.253191      1.678853      2.777923
  N      -8.497737      1.966014      2.431849
  C      -9.130188      2.899123      3.201318
  C     -10.475911      3.231072      2.903516
  C     -11.142982      4.168453      3.662325
  C     -10.494773      4.813252      4.743308
  C      -9.185151      4.512338      5.055530
  C      -8.470865      3.550184      4.297145
  C       0.236742      0.872103      4.174413
  C       0.015121     -0.342997      5.014124
  C      -1.192399     -0.935566      5.073925
  C      -2.334721     -0.498504      4.283795
  N      -2.659745      0.826700      4.191681
  C      -3.672255      1.146653      3.306015
  N      -4.360363      0.315550      2.568056
  C      -4.123940     -1.021364      2.710905
  C      -4.907140     -1.943014      1.980696
  C      -4.671933     -3.297671      2.112039
  C      -3.637559     -3.764863      2.956126
  C      -2.853250     -2.881627      3.671626
  C      -3.096004     -1.485084      3.584107
  C      -3.534588      0.128344      6.995767
  C      -4.493977      0.504585      8.089879
  C      -5.841910      0.495201      8.024506
  C      -6.662549      0.066810      6.889735
  N      -6.137488     -0.797698      6.016575
  C      -6.922673     -1.209568      4.991523
  N      -8.178448     -0.882852      4.751951
  C      -8.740669      0.011330      5.619203
  C     -10.077518      0.426303      5.401157
  C     -10.660134      1.349584      6.242984
  C      -9.931360      1.895992      7.325205
  C      -8.628814      1.506797      7.562701
  C      -8.005098      0.547538      6.725579
  H      -4.649576      4.892889      7.256903
  H      -4.351955      3.273432      7.933130
  H      -4.689312      2.409804      5.387409
  H      -6.714195      4.583495      6.144911
  H      -6.702965      0.943548      2.188068
  H     -10.953163      2.720943      2.065782
  H     -12.179581      4.420068      3.431414
  H     -11.038117      5.552898      5.333444
  H      -8.708658      5.012203      5.898385
  H       1.295691      0.967672      3.895682
  H      -0.355939      0.816193      3.250387
  H       0.839458     -0.730198      5.618143
  H      -1.313195     -1.848822      5.658079
  H      -3.941724      2.195525      3.211811
  H      -5.690267     -1.552547      1.329792
  H      -5.278830     -4.013947      1.556428
  H      -3.452839     -4.836841      3.037278
  H      -2.045694     -3.271216      4.290404
  H      -3.222745     -0.925298      7.126624
  H      -4.072248      0.168438      6.042857
  H      -4.039661      0.853302      9.023552
  H      -6.387698      0.855000      8.898419
  H      -6.451313     -1.906684      4.292678
  H     -10.610826      0.007717      4.547148
  H     -11.685971      1.675959      6.066598
  H     -10.405434      2.635738      7.972074
  H      -8.074599      1.946898      8.391863
  N      -2.311350      3.698747      4.059397
  N      -2.899481      4.083970      3.080145
  H      -2.463801      4.941184      2.650960
92
Coordinates from ORCA-job orca E -6254.662619863767
  N      -2.842895      3.953526      6.675150
  Mo     -1.996189      2.418560      5.610047
  N      -2.348407      0.983967      6.962882
  C      -1.390906      0.791898      8.049009
  C      -0.911472      2.139935      8.567375
  N      -0.478797      2.985461      7.429852
  C      -0.673477      4.434011      7.661808
  C      -2.157561      4.741251      7.679019
  C       0.902754      2.691660      6.986060
  C       0.924306      2.855628      5.479831
  N      -0.160804      2.047766      4.937533
  H      -2.310621      5.827563      7.531948
  H      -2.583398      4.510224      8.677969
  H      -0.178328      4.965770      6.838339
  H      -0.193972      4.747723      8.605475
  H       1.893627      2.558132      5.052422
  H       0.766793      3.915228      5.210206
  H       1.135005      1.649475      7.242751
  H       1.625901      3.344515      7.504131
  H      -1.840318      0.226430      8.881680
  H      -0.531730      0.195509      7.685352
  H      -1.743092      2.644400      9.075067
  H      -0.085224      2.023077      9.289045
  C      -4.270407      3.881936      6.989176
  C      -5.091338      3.270945      5.913933
  C      -6.312451      3.716887      5.574191
  C      -7.136018      3.124073      4.523929
  N      -6.562294      2.189507      3.768731
  C      -7.281503      1.661186      2.755749
  N      -8.528477      1.947322      2.420030
  C      -9.155378      2.878860      3.195738
  C     -10.503294      3.210841      2.908525
  C     -11.165151      4.146621      3.673888
  C     -10.509144      4.789790      4.751020
  C      -9.196954      4.488913      5.052499
  C      -8.488311      3.529216      4.286668
  C       0.245193      0.848327      4.177578
  C       0.008716     -0.360957      5.020788
  C      -1.208159     -0.934598      5.075880
  C      -2.337980     -0.490930      4.270063
  N      -2.661010      0.835896      4.170247
  C      -3.653306      1.153371      3.259785
  N      -4.329848      0.321845      2.512747
  C      -4.098754     -1.015027      2.663546
  C      -4.867774     -1.936716      1.919321
  C      -4.633249     -3.291238      2.053948
  C      -3.612382     -3.756788      2.914800
  C      -2.841064     -2.872922      3.643754
  C      -3.085413     -1.476789      3.554550
  C      -3.526437      0.112773      7.027844
  C      -4.487355      0.522263      8.108103
  C      -5.835196      0.530463      8.037514
  C      -6.661122      0.095936      6.907730
  N      -6.141872     -0.773409      6.035446
  C      -6.932231     -1.186601      5.014201
  N      -8.187093     -0.855947      4.777794
  C      -8.744414      0.041674      5.644943
  C     -10.081612      0.457440      5.431980
  C     -10.660036      1.381488      6.275867
  C      -9.927132      1.927949      7.355059
  C      -8.623997      1.538307      7.587288
  C      -8.004093      0.578086      6.747980
  H      -4.659269      4.891808      7.218069
  H      -4.387724      3.279792      7.921001
  H      -4.699538      2.389279      5.379051
  H      -6.721128      4.576286      6.111213
  H      -6.736812      0.923988      2.162291
  H     -10.986558      2.701648      2.073622
  H     -12.203682      4.398038      3.451553
  H     -11.048309      5.528264      5.346449
  H      -8.713414      4.987658      5.892439
  H       1.305588      0.934107      3.900495
  H      -0.346736      0.796871      3.252503
  H       0.822264     -0.755175      5.634248
  H      -1.347207     -1.840524      5.668030
  H      -3.916051      2.202229      3.150829
  H      -5.639056     -1.546396      1.254330
  H      -5.229324     -4.008029      1.487396
  H      -3.426285     -4.828370      2.998217
  H      -2.042261     -3.263481      4.273942
  H      -3.222711     -0.939885      7.185898
  H      -4.057789      0.137576      6.071424
  H      -4.032821      0.881157      9.037873
  H      -6.377622      0.913600      8.903425
  H      -6.465474     -1.887588      4.314926
  H     -10.619670      0.039434      4.580631
  H     -11.686429      1.708385      6.103331
  H     -10.399067      2.668232      8.002819
  H      -8.064857      1.977462      8.413497
  N      -2.298587      3.692454      4.102404
  N      -2.892986      4.122974      3.145870
  H      -2.427077      4.962905      2.716562
92
Coordinates from ORCA-job orca E -6254.664223414942
  N      -2.850846      3.930726      6.673698
  Mo     -1.977057      2.399471      5.615732
  N      -2.337574      0.964457      6.968578
  C      -1.383443      0.786837      8.060558
  C      -0.913685      2.141310      8.567951
  N      -0.480343      2.979583      7.423547
  C      -0.679133      4.429142      7.648625
  C      -2.164435      4.730085      7.666601
  C       0.908161      2.687431      6.994533
  C       0.944625      2.839834      5.488197
  N      -0.138369      2.032728      4.943978
  H      -2.321136      5.814840      7.509988
  H      -2.585838      4.508405      8.669937
  H      -0.185854      4.957726      6.822016
  H      -0.199766      4.748190      8.590452
  H       1.916776      2.535535      5.072152
  H       0.795289      3.898705      5.208276
  H       1.140347      1.648177      7.262564
  H       1.622729      3.346976      7.515888
  H      -1.832359      0.226342      8.896877
  H      -0.519546      0.192247      7.704237
  H      -1.751053      2.644860      9.066939
  H      -0.088949      2.038068      9.293173
  C      -4.279526      3.875487      6.973100
  C      -5.097077      3.261991      5.896933
  C      -6.316969      3.709449      5.553044
  C      -7.147849      3.118984      4.506287
  N      -6.584516      2.183051      3.743784
  C      -7.315572      1.659619      2.735846
  N      -8.562568      1.954511      2.409278
  C      -9.177915      2.888276      3.191278
  C     -10.525926      3.228764      2.915028
  C     -11.177286      4.164915      3.688940
  C     -10.510099      4.799934      4.763927
  C      -9.197456      4.490451      5.054639
  C      -8.499854      3.530379      4.279813
  C       0.254904      0.842895      4.166588
  C       0.018935     -0.368728      5.005940
  C      -1.203189     -0.929787      5.074951
  C      -2.337972     -0.484285      4.276278
  N      -2.667633      0.842593      4.179991
  C      -3.659929      1.156363      3.267295
  N      -4.333283      0.323789      2.519507
  C      -4.096798     -1.012333      2.667545
  C      -4.860958     -1.935402      1.920708
  C      -4.619295     -3.289120      2.051306
  C      -3.595480     -3.751265      2.910235
  C      -2.828165     -2.865453      3.641149
  C      -3.080824     -1.470618      3.557165
  C      -3.520018      0.100420      7.041522
  C      -4.483169      0.535395      8.109365
  C      -5.830567      0.553331      8.032843
  C      -6.656302      0.106602      6.907067
  N      -6.135906     -0.769449      6.041991
  C      -6.926458     -1.194175      5.025371
  N      -8.182677     -0.870291      4.788683
  C      -8.741996      0.032973      5.648975
  C     -10.080838      0.442191      5.434573
  C     -10.660328      1.373031      6.270230
  C      -9.927290      1.933148      7.342179
  C      -8.622526      1.550198      7.575606
  C      -8.001138      0.583368      6.744707
  H      -4.661826      4.890635      7.189855
  H      -4.411999      3.283092      7.909373
  H      -4.702736      2.377883      5.368463
  H      -6.720812      4.574098      6.086276
  H      -6.780947      0.918900      2.136733
  H     -11.017908      2.725313      2.081725
  H     -12.215983      4.422947      3.475203
  H     -11.040839      5.539015      5.366108
  H      -8.704635      4.982990      5.893120
  H       1.313723      0.924962      3.882044
  H      -0.343767      0.800393      3.245011
  H       0.833372     -0.771483      5.612265
  H      -1.342879     -1.833271      5.671288
  H      -3.927976      2.203571      3.159844
  H      -5.633963     -1.546951      1.256674
  H      -5.211634     -4.007392      1.482761
  H      -3.403036     -4.821932      2.990673
  H      -2.026581     -3.254598      4.269315
  H      -3.222676     -0.951078      7.220836
  H      -4.046136      0.112423      6.082509
  H      -4.030053      0.905591      9.035390
  H      -6.373068      0.954590      8.890308
  H      -6.458361     -1.900321      4.331300
  H     -10.619935      0.014433      4.588733
  H     -11.688218      1.694631      6.096519
  H     -10.400952      2.678401      7.982874
  H      -8.062061      1.999131      8.395501
  N      -2.291520      3.690372      4.134257
  N      -2.900826      4.144723      3.197516
  H      -2.440539      4.992451      2.779483
92
Coordinates from ORCA-job orca E -6254.665748450445
  N      -2.861860      3.912981      6.676353
  Mo     -1.966625      2.384189      5.627771
  N      -2.328372      0.949000      6.980389
  C      -1.378291      0.784659      8.075678
  C      -0.921984      2.147385      8.572716
  N      -0.490112      2.976694      7.420361
  C      -0.689390      4.428002      7.636438
  C      -2.174236      4.726146      7.655694
  C       0.904580      2.684615      7.007871
  C       0.955874      2.823738      5.501149
  N      -0.125211      2.017615      4.955700
  H      -2.333979      5.808465      7.484786
  H      -2.592214      4.517649      8.663576
  H      -0.198345      4.950993      6.805009
  H      -0.207873      4.752768      8.575061
  H       1.930696      2.510472      5.098132
  H       0.815876      3.881370      5.210453
  H       1.136423      1.648371      7.287398
  H       1.610426      3.351209      7.531878
  H      -1.825016      0.227151      8.915128
  H      -0.509001      0.193732      7.725575
  H      -1.764988      2.649551      9.063292
  H      -0.098500      2.058855      9.301046
  C      -4.291304      3.878181      6.959223
  C      -5.105401      3.261002      5.883169
  C      -6.324014      3.709245      5.535287
  C      -7.158769      3.114848      4.493749
  N      -6.599873      2.175894      3.731149
  C      -7.339056      1.646303      2.732295
  N      -8.587869      1.939556      2.412850
  C      -9.197877      2.877619      3.193718
  C     -10.547248      3.217471      2.923979
  C     -11.193686      4.157109      3.697770
  C     -10.520018      4.795908      4.766214
  C      -9.205789      4.486994      5.050287
  C      -8.512869      3.524164      4.274879
  C       0.261554      0.837239      4.163551
  C       0.022736     -0.380277      4.993886
  C      -1.201557     -0.935072      5.064837
  C      -2.334898     -0.487337      4.264993
  N      -2.663315      0.839818      4.169452
  C      -3.647756      1.156277      3.249066
  N      -4.317810      0.326266      2.496225
  C      -4.084744     -1.010315      2.644397
  C      -4.845277     -1.931298      1.891779
  C      -4.606918     -3.285534      2.022997
  C      -3.590513     -3.750089      2.889090
  C      -2.826389     -2.866110      3.625422
  C      -3.075207     -1.470926      3.540017
  C      -3.512416      0.088982      7.057900
  C      -4.477013      0.540965      8.117243
  C      -5.824025      0.567186      8.036573
  C      -6.652211      0.115183      6.915094
  N      -6.135549     -0.765185      6.051875
  C      -6.929706     -1.192665      5.039323
  N      -8.185544     -0.867008      4.804280
  C      -8.740925      0.041140      5.661785
  C     -10.079178      0.452324      5.448294
  C     -10.655326      1.387476      6.281364
  C      -9.919178      1.950027      7.349648
  C      -8.614836      1.565208      7.582067
  C      -7.996779      0.593838      6.754028
  H      -4.664296      4.900147      7.160343
  H      -4.441648      3.298977      7.901244
  H      -4.709217      2.373030      5.364498
  H      -6.724496      4.579567      6.061763
  H      -6.811749      0.899950      2.133306
  H     -11.044344      2.710703      2.095801
  H     -12.233441      4.414742      3.489007
  H     -11.046900      5.537483      5.368629
  H      -8.707626      4.982312      5.883936
  H       1.320816      0.918165      3.879612
  H      -0.335458      0.804643      3.240256
  H       0.835689     -0.787052      5.599389
  H      -1.345327     -1.836654      5.663358
  H      -3.909992      2.204886      3.140838
  H      -5.612929     -1.541003      1.222740
  H      -5.196815     -4.002283      1.450113
  H      -3.401089     -4.821153      2.970937
  H      -2.031057     -3.256353      4.260538
  H      -3.217747     -0.960557      7.253985
  H      -4.034584      0.087714      6.096781
  H      -4.024667      0.919264      9.040287
  H      -6.364618      0.983213      8.888090
  H      -6.465540     -1.902996      4.346889
  H     -10.620736      0.022500      4.605122
  H     -11.682824      1.710545      6.108308
  H     -10.389950      2.698915      7.988126
  H      -8.052218      2.016719      8.398996
  N      -2.275365      3.692164      4.166998
  N      -2.876690      4.175573      3.239808
  H      -2.394245      5.013226      2.829219
92
Coordinates from ORCA-job orca E -6254.667035282645
  N      -2.867635      3.895063      6.677004
  Mo     -1.950479      2.365615      5.640742
  N      -2.320015      0.931825      6.992848
  C      -1.372117      0.785137      8.092912
  C      -0.926199      2.157027      8.575925
  N      -0.493962      2.974385      7.413190
  C      -0.692107      4.428456      7.617082
  C      -2.176734      4.725571      7.637951
  C       0.906957      2.681213      7.016854
  C       0.972970      2.802482      5.509597
  N      -0.107776      1.996364      4.967827
  H      -2.338330      5.804853      7.449037
  H      -2.590071      4.534945      8.651603
  H      -0.203015      4.942852      6.779196
  H      -0.207528      4.760785      8.551316
  H       1.949611      2.477887      5.120131
  H       0.843759      3.857846      5.204226
  H       1.138022      1.648935      7.310969
  H       1.604381      3.356182      7.541127
  H      -1.817112      0.233617      8.937201
  H      -0.497512      0.196781      7.750911
  H      -1.774776      2.659326      9.056499
  H      -0.104063      2.084828      9.307366
  C      -4.297932      3.884687      6.944410
  C      -5.111289      3.261002      5.871234
  C      -6.328224      3.710062      5.518018
  C      -7.167213      3.111894      4.481903
  N      -6.612139      2.171977      3.717284
  C      -7.358285      1.639010      2.725195
  N      -8.608946      1.930930      2.412895
  C      -9.214415      2.871033      3.194857
  C     -10.565130      3.210549      2.931918
  C     -11.207065      4.152037      3.707274
  C     -10.527285      4.792785      4.770522
  C      -9.211515      4.484085      5.047768
  C      -8.523066      3.519822      4.270362
  C       0.267520      0.823189      4.163089
  C       0.023422     -0.396779      4.988437
  C      -1.204794     -0.941478      5.066275
  C      -2.339241     -0.487877      4.271299
  N      -2.668896      0.840191      4.186869
  C      -3.648666      1.164247      3.263843
  N      -4.313826      0.341166      2.499983
  C      -4.080775     -0.996664      2.636784
  C      -4.835097     -1.910660      1.869938
  C      -4.596326     -3.265930      1.989279
  C      -3.585819     -3.738082      2.857928
  C      -2.826930     -2.860801      3.607558
  C      -3.076019     -1.464899      3.533921
  C      -3.505490      0.075948      7.079070
  C      -4.473022      0.550707      8.125629
  C      -5.819341      0.585841      8.038126
  C      -6.647178      0.124875      6.920332
  N      -6.129612     -0.759665      6.061735
  C      -6.923758     -1.194617      5.052480
  N      -8.180168     -0.872611      4.816496
  C      -8.736725      0.039588      5.668991
  C     -10.076049      0.446373      5.454253
  C     -10.653956      1.384538      6.282697
  C      -9.918484      1.954640      7.347308
  C      -8.613081      1.574217      7.580842
  C      -7.993086      0.599865      6.757700
  H      -4.658628      4.914855      7.126162
  H      -4.467186      3.323354      7.894300
  H      -4.713904      2.367644      5.365006
  H      -6.724391      4.587602      6.035997
  H      -6.836247      0.890448      2.123947
  H     -11.066931      2.702090      2.107626
  H     -12.247884      4.409535      3.503746
  H     -11.050590      5.535739      5.374349
  H      -8.708372      4.980774      5.877679
  H       1.326447      0.897935      3.875541
  H      -0.332255      0.800424      3.240928
  H       0.835136     -0.810805      5.590572
  H      -1.351391     -1.842679      5.664997
  H      -3.909936      2.214032      3.164435
  H      -5.598515     -1.514428      1.199585
  H      -5.181746     -3.977433      1.405388
  H      -3.396236     -4.809744      2.931033
  H      -2.035858     -3.256731      4.244613
  H      -3.213190     -0.969973      7.298441
  H      -4.022968      0.055872      6.115860
  H      -4.022737      0.939981      9.045077
  H      -6.359833      1.018894      8.881087
  H      -6.459093     -1.908657      4.363959
  H     -10.617354      0.010753      4.613893
  H     -11.682392      1.704084      6.108673
  H     -10.390685      2.705926      7.981870
  H      -8.051057      2.031569      8.394864
  N      -2.267583      3.680477      4.195554
  N      -2.877676      4.176603      3.280604
  H      -2.393057      5.011086      2.868320
92
Coordinates from ORCA-job orca E -6254.668181166659
  N      -2.875081      3.881868      6.678213
  Mo     -1.939555      2.352451      5.653275
  N      -2.308467      0.919058      7.004252
  C      -1.366352      0.787196      8.109079
  C      -0.934968      2.167581      8.580227
  N      -0.502743      2.973237      7.408446
  C      -0.698538      4.429509      7.601763
  C      -2.182185      4.726844      7.623908
  C       0.904010      2.678260      7.029263
  C       0.984929      2.783441      5.521691
  N      -0.095796      1.978647      4.980723
  H      -2.345250      5.803030      7.418509
  H      -2.592564      4.552093      8.641851
  H      -0.211416      4.936234      6.758106
  H      -0.210303      4.767295      8.531924
  H       1.963293      2.447484      5.146433
  H       0.867004      3.836774      5.203990
  H       1.133402      1.649454      7.336228
  H       1.593368      3.360391      7.554569
  H      -1.810513      0.239834      8.956455
  H      -0.485720      0.202570      7.775824
  H      -1.789800      2.669134      9.050295
  H      -0.115356      2.111348      9.315699
  C      -4.305998      3.895636      6.928235
  C      -5.118191      3.266945      5.856955
  C      -6.333873      3.717283      5.500890
  C      -7.179549      3.113317      4.473274
  N      -6.632481      2.165973      3.711774
  C      -7.388378      1.627353      2.729926
  N      -8.639547      1.922475      2.423056
  C      -9.235998      2.871727      3.200778
  C     -10.586946      3.214759      2.943726
  C     -11.220730      4.163308      3.717172
  C     -10.532280      4.807478      4.772697
  C      -9.216062      4.495397      5.043886
  C      -8.535644      3.524209      4.268006
  C       0.271460      0.813654      4.163078
  C       0.022594     -0.411983      4.979082
  C      -1.208216     -0.949542      5.061141
  C      -2.342686     -0.491282      4.268220
  N      -2.669749      0.837318      4.188706
  C      -3.643456      1.168256      3.261379
  N      -4.305719      0.350648      2.489796
  C      -4.076479     -0.988225      2.621885
  C      -4.827339     -1.897059      1.845711
  C      -4.592834     -3.253378      1.961081
  C      -3.590457     -3.732015      2.835562
  C      -2.834313     -2.859825      3.593696
  C      -3.078493     -1.462943      3.523171
  C      -3.494766      0.066726      7.095895
  C      -4.464858      0.558629      8.131944
  C      -5.810643      0.598473      8.038717
  C      -6.637190      0.125433      6.925459
  N      -6.118857     -0.767114      6.075435
  C      -6.913597     -1.214758      5.072365
  N      -8.171647     -0.899709      4.835929
  C      -8.729107      0.020151      5.679434
  C     -10.070027      0.420660      5.462746
  C     -10.648883      1.367261      6.280815
  C      -9.912513      1.952466      7.336517
  C      -8.605614      1.578272      7.571970
  C      -7.984586      0.595555      6.759668
  H      -4.653769      4.933512      7.091223
  H      -4.495050      3.352003      7.884873
  H      -4.719772      2.368682      5.361977
  H      -6.724762      4.601769      6.011063
  H      -6.876486      0.870115      2.130557
  H     -11.095650      2.703081      2.125691
  H     -12.261682      4.423669      3.518063
  H     -11.049196      5.555839      5.375336
  H      -8.706187      4.994623      5.868166
  H       1.330613      0.885267      3.875053
  H      -0.327702      0.801292      3.240025
  H       0.833812     -0.833070      5.577049
  H      -1.357259     -1.850708      5.659577
  H      -3.898311      2.219973      3.166069
  H      -5.585071     -1.496246      1.171684
  H      -5.176021     -3.960836      1.370096
  H      -3.405078     -4.804547      2.906402
  H      -2.049854     -3.259546      4.236654
  H      -3.203917     -0.976046      7.333017
  H      -4.008108      0.030692      6.130979
  H      -4.016781      0.958496      9.047869
  H      -6.351739      1.045091      8.874108
  H      -6.448504     -1.935151      4.390745
  H     -10.611695     -0.026673      4.628794
  H     -11.678545      1.681870      6.105143
  H     -10.385043      2.710440      7.962797
  H      -8.043791      2.047776      8.379151
  N      -2.246232      3.679995      4.222029
  N      -2.842245      4.198388      3.310331
  H      -2.351462      5.041389      2.925095
92
Coordinates from ORCA-job orca E -6254.669392724392
  N      -2.887531      3.858201      6.684630
  Mo     -1.924961      2.334126      5.670336
  N      -2.294757      0.897171      7.014954
  C      -1.355867      0.784920      8.124114
  C      -0.943976      2.176233      8.583335
  N      -0.513408      2.970774      7.401516
  C      -0.709586      4.429520      7.583294
  C      -2.193285      4.723947      7.608876
  C       0.900928      2.678772      7.040920
  C       0.999135      2.766284      5.533174
  N      -0.080109      1.960486      4.995227
  H      -2.361319      5.795406      7.382672
  H      -2.597897      4.569231      8.632609
  H      -0.226646      4.928217      6.732525
  H      -0.216584      4.774678      8.508016
  H       1.979704      2.418250      5.175011
  H       0.893266      3.816660      5.200788
  H       1.131398      1.654549      7.361698
  H       1.578599      3.370837      7.567937
  H      -1.796029      0.239694      8.974915
  H      -0.466485      0.208393      7.799248
  H      -1.807684      2.673494      9.041395
  H      -0.127248      2.140682      9.323164
  C      -4.318831      3.899747      6.913466
  C      -5.129422      3.263767      5.844782
  C      -6.343899      3.713635      5.483923
  C      -7.191177      3.105449      4.459963
  N      -6.644943      2.158481      3.697184
  C      -7.404520      1.617148      2.719565
  N      -8.657411      1.909501      2.417483
  C      -9.252650      2.858886      3.196050
  C     -10.604560      3.200485      2.942557
  C     -11.236872      4.149332      3.716876
  C     -10.545832      4.794912      4.769699
  C      -9.228419      4.484490      5.036910
  C      -8.549210      3.513464      4.259772
  C       0.279120      0.808008      4.159245
  C       0.028870     -0.425794      4.963477
  C      -1.203284     -0.957853      5.054465
  C      -2.341949     -0.494831      4.269980
  N      -2.668188      0.833734      4.202404
  C      -3.641531      1.175209      3.278536
  N      -4.304752      0.365801      2.499759
  C      -4.077565     -0.974543      2.620601
  C      -4.829719     -1.875733      1.836943
  C      -4.599109     -3.233454      1.942911
  C      -3.600359     -3.721536      2.816285
  C      -2.842541     -2.856969      3.581258
  C      -3.081238     -1.458873      3.518804
  C      -3.479542      0.045532      7.113281
  C      -4.452830      0.554637      8.138040
  C      -5.797789      0.604755      8.038525
  C      -6.626273      0.131602      6.927475
  N      -6.110565     -0.760207      6.074866
  C      -6.907715     -1.205144      5.072718
  N      -8.165178     -0.886814      4.837974
  C      -8.719565      0.033267      5.683072
  C     -10.059833      0.436747      5.468055
  C     -10.636687      1.382523      6.288370
  C      -9.898545      1.963830      7.344853
  C      -8.592219      1.586634      7.578731
  C      -7.973218      0.604544      6.764196
  H      -4.651287      4.946246      7.053366
  H      -4.531836      3.378775      7.878051
  H      -4.727777      2.361400      5.362874
  H      -6.732258      4.603847      5.985956
  H      -6.896509      0.858970      2.117663
  H     -11.115292      2.687489      2.126622
  H     -12.278657      4.408528      3.520609
  H     -11.061628      5.543209      5.373391
  H      -8.716472      4.984801      5.859260
  H       1.337605      0.878024      3.867857
  H      -0.322040      0.809038      3.236957
  H       0.841913     -0.853044      5.554619
  H      -1.351258     -1.859727      5.652325
  H      -3.893315      2.228897      3.196152
  H      -5.585737     -1.468157      1.165072
  H      -5.183628     -3.934921      1.346122
  H      -3.419517     -4.795234      2.880922
  H      -2.061837     -3.262234      4.225070
  H      -3.188050     -0.992422      7.371078
  H      -3.988301     -0.010580      6.146970
  H      -4.006544      0.961733      9.051611
  H      -6.337039      1.064505      8.867879
  H      -6.445658     -1.925926      4.389455
  H     -10.602471     -0.007898      4.633284
  H     -11.665845      1.699501      6.113955
  H     -10.368865      2.721554      7.973092
  H      -8.030105      2.054125      8.386859
  N      -2.231107      3.674778      4.257216
  N      -2.824370      4.211268      3.353842
  H      -2.319561      5.044963      2.968576
92
Coordinates from ORCA-job orca E -6254.670360617253
  N      -2.890675      3.846237      6.685340
  Mo     -1.910029      2.318580      5.688443
  N      -2.281999      0.886035      7.033921
  C      -1.349709      0.794067      8.148951
  C      -0.953072      2.195891      8.589944
  N      -0.519979      2.971138      7.394830
  C      -0.709173      4.433821      7.558096
  C      -2.191275      4.733403      7.584130
  C       0.900022      2.673056      7.054148
  C       1.015313      2.734751      5.546053
  N      -0.066678      1.931115      5.013363
  H      -2.358677      5.799165      7.331234
  H      -2.592015      4.606373      8.613386
  H      -0.227631      4.917962      6.698209
  H      -0.210063      4.787850      8.475933
  H       1.995988      2.367827      5.207492
  H       0.927401      3.780733      5.194384
  H       1.126196      1.653927      7.393193
  H       1.569972      3.373982      7.578753
  H      -1.789320      0.256479      9.004847
  H      -0.453490      0.220980      7.836715
  H      -1.824039      2.694431      9.032463
  H      -0.140727      2.180763      9.335192
  C      -4.321413      3.923046      6.892697
  C      -5.134725      3.277703      5.831162
  C      -6.347205      3.729453      5.466383
  C      -7.201931      3.110213      4.455252
  N      -6.663567      2.151240      3.701884
  C      -7.433108      1.597422      2.739133
  N      -8.687314      1.889343      2.442173
  C      -9.274054      2.851901      3.211004
  C     -10.627243      3.192802      2.963501
  C     -11.251902      4.152543      3.730582
  C     -10.551616      4.809842      4.769937
  C      -9.232649      4.500509      5.030647
  C      -8.560885      3.518762      4.260396
  C       0.281526      0.784964      4.166252
  C       0.019004     -0.452557      4.961767
  C      -1.217742     -0.972857      5.055207
  C      -2.352933     -0.498572      4.271436
  N      -2.672129      0.831276      4.215559
  C      -3.633222      1.189876      3.285259
  N      -4.292061      0.393500      2.490115
  C      -4.074730     -0.949389      2.599922
  C      -4.822656     -1.837594      1.797563
  C      -4.602591     -3.197770      1.892576
  C      -3.619202     -3.702078      2.774148
  C      -2.864707     -2.850605      3.556672
  C      -3.091960     -1.450130      3.504256
  C      -3.467516      0.038706      7.140268
  C      -4.446652      0.570860      8.147679
  C      -5.790716      0.624097      8.038327
  C      -6.615197      0.132057      6.933143
  N      -6.094303     -0.768460      6.092781
  C      -6.888965     -1.233271      5.098105
  N      -8.149453     -0.928663      4.861235
  C      -8.709472     -0.000516      5.693624
  C     -10.053402      0.388755      5.474900
  C     -10.636724      1.342463      6.281262
  C      -9.901182      1.946099      7.326951
  C      -8.591461      1.582875      7.564481
  C      -7.965703      0.593254      6.764485
  H      -4.632745      4.979773      7.003581
  H      -4.559739      3.432494      7.867500
  H      -4.734472      2.367466      5.366761
  H      -6.728560      4.629790      5.955350
  H      -6.935110      0.828025      2.143063
  H     -11.145334      2.670208      2.158382
  H     -12.294697      4.411130      3.538972
  H     -11.061460      5.566331      5.368446
  H      -8.713724      5.009656      5.843097
  H       1.340871      0.846928      3.875775
  H      -0.317425      0.798409      3.242328
  H       0.829473     -0.890091      5.549035
  H      -1.372769     -1.875402      5.650334
  H      -3.873147      2.247198      3.212844
  H      -5.567493     -1.418267      1.120486
  H      -5.184293     -3.888949      1.281214
  H      -3.447895     -4.777763      2.830941
  H      -2.096149     -3.266429      4.208216
  H      -3.178085     -0.993386      7.423786
  H      -3.969762     -0.040694      6.172188
  H      -4.005349      0.993054      9.056764
  H      -6.332793      1.100137      8.856533
  H      -6.422665     -1.960534      4.424671
  H     -10.593352     -0.073481      4.647978
  H     -11.668678      1.648436      6.103848
  H     -10.375932      2.709957      7.944322
  H      -8.033156      2.068277      8.364654
  N      -2.199517      3.669198      4.285531
  N      -2.774337      4.226106      3.383194
  H      -2.264028      5.069155      3.028583
92
Coordinates from ORCA-job orca E -6254.671185452561
  N      -2.901256      3.823526      6.693726
  Mo     -1.894176      2.304365      5.707054
  N      -2.264654      0.870217      7.045789
  C      -1.338799      0.796957      8.166367
  C      -0.962971      2.208401      8.595410
  N      -0.529748      2.970553      7.390465
  C      -0.718755      4.435674      7.540249
  C      -2.201207      4.733149      7.568886
  C       0.897064      2.674662      7.067410
  C       1.029502      2.716060      5.558976
  N      -0.052694      1.912715      5.028595
  H      -2.374576      5.792212      7.292292
  H      -2.596841      4.629433      8.602837
  H      -0.242043      4.910140      6.672356
  H      -0.213604      4.797504      8.451458
  H       2.010999      2.333159      5.240942
  H       0.958005      3.757893      5.191220
  H       1.123660      1.660505      7.420174
  H       1.555860      3.385407      7.592245
  H      -1.775935      0.261103      9.024577
  H      -0.433766      0.232038      7.864681
  H      -1.843571      2.702978      9.022870
  H      -0.156130      2.214367      9.346711
  C      -4.331615      3.928069      6.878783
  C      -5.145829      3.274637      5.821663
  C      -6.357926      3.725481      5.454638
  C      -7.215302      3.097716      4.450256
  N      -6.681070      2.130097      3.704791
  C      -7.454723      1.571242      2.747940
  N      -8.707915      1.866455      2.449363
  C      -9.289934      2.838552      3.209678
  C     -10.641651      3.183447      2.959617
  C     -11.262210      4.151154      3.719898
  C     -10.559048      4.812528      4.754703
  C      -9.241172      4.500078      5.016923
  C      -8.573281      3.510030      4.253671
  C       0.288709      0.781073      4.160133
  C       0.023683     -0.468215      4.938396
  C      -1.214000     -0.983713      5.042684
  C      -2.354197     -0.501760      4.268933
  N      -2.667153      0.827571      4.226061
  C      -3.625829      1.204146      3.300641
  N      -4.289782      0.420304      2.497741
  C      -4.082576     -0.925072      2.597831
  C      -4.838734     -1.801877      1.790401
  C      -4.631877     -3.164508      1.878047
  C      -3.654921     -3.684115      2.758155
  C      -2.892025     -2.844382      3.544843
  C      -3.103661     -1.441578      3.497887
  C      -3.448814      0.024374      7.156854
  C      -4.432279      0.571033      8.152458
  C      -5.775562      0.628985      8.036867
  C      -6.599714      0.130437      6.935324
  N      -6.079034     -0.773831      6.098698
  C      -6.874686     -1.245423      5.108443
  N      -8.136427     -0.944544      4.872641
  C      -8.695743     -0.012056      5.700347
  C     -10.040514      0.374318      5.481034
  C     -10.623987      1.333011      6.281185
  C      -9.887159      1.944447      7.321390
  C      -8.576712      1.583981      7.559711
  C      -7.950836      0.589616      6.766035
  H      -4.625847      4.992269      6.965382
  H      -4.592148      3.463437      7.860667
  H      -4.742912      2.361456      5.369866
  H      -6.736516      4.631504      5.934727
  H      -6.965349      0.792579      2.156413
  H     -11.162204      2.657137      2.158514
  H     -12.303973      4.412617      3.526488
  H     -11.065732      5.574987      5.348331
  H      -8.720271      5.012894      5.825750
  H       1.347497      0.843679      3.867777
  H      -0.310453      0.811360      3.236402
  H       0.838678     -0.914549      5.512910
  H      -1.367609     -1.888027      5.635513
  H      -3.852295      2.265626      3.242048
  H      -5.579927     -1.371925      1.115965
  H      -5.220433     -3.846469      1.262866
  H      -3.496592     -4.762017      2.810441
  H      -2.130102     -3.268416      4.198481
  H      -3.159777     -1.003047      7.458188
  H      -3.945892     -0.073640      6.187695
  H      -3.994017      1.002615      9.058545
  H      -6.317623      1.115383      8.848973
  H      -6.409100     -1.975989      4.438156
  H     -10.580123     -0.094535      4.657590
  H     -11.656421      1.636977      6.103076
  H     -10.360690      2.712593      7.934384
  H      -8.019812      2.077278      8.356078
  N      -2.168990      3.674600      4.323054
  N      -2.728518      4.252636      3.424188
  H      -2.209445      5.098660      3.091689
92
Coordinates from ORCA-job orca E -6254.671724210795
  N      -2.900748      3.815130      6.696261
  Mo     -1.878764      2.293350      5.725754
  N      -2.250923      0.866445      7.067109
  C      -1.329705      0.810244      8.191225
  C      -0.964356      2.230500      8.603947
  N      -0.529384      2.973673      7.386534
  C      -0.712316      4.442548      7.514220
  C      -2.193859      4.746579      7.542410
  C       0.900550      2.670152      7.076866
  C       1.045005      2.680049      5.568135
  N      -0.043412      1.880187      5.045664
  H      -2.366236      5.798015      7.236913
  H      -2.585118      4.674453      8.580756
  H      -0.237628      4.899889      6.636111
  H      -0.200198      4.815119      8.416965
  H       2.023757      2.273706      5.270927
  H       0.995602      3.714950      5.177387
  H       1.123143      1.662369      7.449300
  H       1.554972      3.390014      7.594001
  H      -1.765922      0.281065      9.054027
  H      -0.420074      0.247163      7.900164
  H      -1.849786      2.727553      9.018046
  H      -0.161170      2.253308      9.358809
  C      -4.329602      3.953590      6.862519
  C      -5.151118      3.289738      5.816917
  C      -6.361187      3.743007      5.447185
  C      -7.223166      3.100392      4.456297
  N      -6.693353      2.116640      3.729392
  C      -7.471237      1.540979      2.786406
  N      -8.724876      1.832897      2.485875
  C      -9.303053      2.820665      3.229008
  C     -10.655737      3.161096      2.978196
  C     -11.273120      4.142568      3.723319
  C     -10.565529      4.822521      4.742973
  C      -9.246348      4.515299      5.004850
  C      -8.581417      3.511479      4.256928
  C       0.287485      0.753802      4.166511
  C       0.005963     -0.498361      4.935723
  C      -1.237918     -0.998059      5.043762
  C      -2.372762     -0.497977      4.271982
  N      -2.672277      0.833089      4.242272
  C      -3.614161      1.234458      3.309931
  N      -4.276585      0.468721      2.489033
  C      -4.089718     -0.880326      2.579958
  C      -4.849471     -1.739081      1.756381
  C      -4.665662     -3.105392      1.836118
  C      -3.709087     -3.648016      2.724807
  C      -2.942048     -2.826638      3.526519
  C      -3.129305     -1.420204      3.486479
  C      -3.435355      0.023813      7.185913
  C      -4.427628      0.589927      8.162187
  C      -5.770166      0.643683      8.036471
  C      -6.586969      0.122563      6.940527
  N      -6.055653     -0.787690      6.117192
  C      -6.844111     -1.280816      5.132142
  N      -8.108938     -0.997261      4.890796
  C      -8.679046     -0.058939      5.704300
  C     -10.027277      0.310578      5.476601
  C     -10.622185      1.275530      6.260571
  C      -9.893338      1.909775      7.292750
  C      -8.579815      1.565823      7.539317
  C      -7.942180      0.566083      6.762223
  H      -4.602056      5.025881      6.919964
  H      -4.609327      3.521442      7.853743
  H      -4.751574      2.369093      5.381460
  H      -6.734003      4.658333      5.913297
  H      -6.987760      0.750032      2.206399
  H     -11.179842      2.620021      2.189361
  H     -12.315757      4.400328      3.529696
  H     -11.069827      5.595275      5.325207
  H      -8.722567      5.042691      5.802269
  H       1.347114      0.807897      3.875718
  H      -0.309379      0.797680      3.241642
  H       0.818447     -0.958472      5.503060
  H      -1.401671     -1.903664      5.631666
  H      -3.822813      2.300477      3.264231
  H      -5.575721     -1.292352      1.076615
  H      -5.257595     -3.772989      1.208552
  H      -3.570910     -4.728915      2.771702
  H      -2.197060     -3.265664      4.189415
  H      -3.148564     -0.996789      7.511988
  H      -3.924660     -0.097761      6.215424
  H      -3.996749      1.039355      9.063076
  H      -6.318081      1.143243      8.836596
  H      -6.369880     -2.015278      4.472501
  H     -10.559508     -0.176395      4.658888
  H     -11.657131      1.566693      6.075792
  H     -10.374872      2.682728      7.893359
  H      -8.031158      2.078041      8.329477
  N      -2.123279      3.676462      4.349933
  N      -2.654320      4.276671      3.449283
  H      -2.122718      5.125920      3.147935
92
Coordinates from ORCA-job orca E -6254.651035645114
  N      -2.864988      3.839327      6.678824
  Mo     -1.857971      2.317227      5.691535
  N      -2.231525      0.880826      7.023780
  C      -1.312447      0.803494      8.151102
  C      -0.927144      2.213803      8.582484
  N      -0.486705      2.972128      7.375225
  C      -0.667730      4.440321      7.518634
  C      -2.150299      4.753492      7.541526
  C       0.937647      2.658957      7.045927
  C       1.068641      2.672961      5.534092
  N      -0.030763      1.882761      5.008597
  H      -2.311931      5.810150      7.248550
  H      -2.547804      4.671615      8.576527
  H      -0.187568      4.905842      6.647792
  H      -0.158488      4.801404      8.427745
  H       2.042641      2.261912      5.226958
  H       1.023191      3.709823      5.148681
  H       1.156794      1.647846      7.411226
  H       1.604935      3.370360      7.558326
  H      -1.756273      0.268333      9.006369
  H      -0.409082      0.233213      7.855546
  H      -1.805335      2.715681      9.005971
  H      -0.123033      2.213982      9.336784
  C      -4.299793      3.992530      6.845975
  C      -5.137664      3.340104      5.802434
  C      -6.344421      3.801109      5.437020
  C      -7.200096      3.141364      4.454016
  N      -6.658599      2.139942      3.761730
  C      -7.422508      1.531794      2.829818
  N      -8.675070      1.806883      2.509534
  C      -9.266195      2.812401      3.219001
  C     -10.620386      3.132730      2.950051
  C     -11.251797      4.129442      3.662511
  C     -10.557617      4.845185      4.667058
  C      -9.237574      4.557898      4.946824
  C      -8.558395      3.539424      4.232100
  C       0.293818      0.766556      4.107641
  C       0.066819     -0.509704      4.858565
  C      -1.162498     -1.030135      5.038350
  C      -2.372307     -0.487237      4.423451
  N      -2.697685      0.831305      4.550507
  C      -3.754663      1.286757      3.779877
  N      -4.501798      0.576457      2.982323
  C      -4.283982     -0.770505      2.932740
  C      -5.130634     -1.576848      2.141078
  C      -4.920346     -2.940262      2.081222
  C      -3.851492     -3.531319      2.793589
  C      -2.999345     -2.760668      3.558956
  C      -3.207679     -1.360164      3.660922
  C      -3.414337      0.030331      7.124629
  C      -4.427507      0.579168      8.089037
  C      -5.769368      0.607000      7.945424
  C      -6.559798      0.065403      6.838718
  N      -6.001209     -0.845370      6.034357
  C      -6.766788     -1.365913      5.045342
  N      -8.035315     -1.114603      4.787971
  C      -8.634977     -0.180093      5.584525
  C      -9.990338      0.152462      5.341892
  C     -10.615542      1.111604      6.109313
  C      -9.910975      1.776861      7.138959
  C      -8.591298      1.468820      7.400368
  C      -7.922617      0.476014      6.640696
  H      -4.560426      5.067635      6.908063
  H      -4.579894      3.560756      7.836763
  H      -4.754969      2.415318      5.361106
  H      -6.715878      4.719084      5.898026
  H      -6.925774      0.729143      2.278874
  H     -11.134201      2.564213      2.173933
  H     -12.295242      4.371898      3.454454
  H     -11.073126      5.629312      5.223564
  H      -8.725165      5.112476      5.732767
  H       1.341290      0.847570      3.781566
  H      -0.334711      0.813287      3.204964
  H       0.921812     -0.984656      5.345377
  H      -1.269444     -1.967463      5.587443
  H      -3.980383      2.348886      3.846473
  H      -5.943512     -1.093170      1.598638
  H      -5.578486     -3.567877      1.478952
  H      -3.694752     -4.608854      2.731309
  H      -2.170594     -3.235504      4.083008
  H      -3.124234     -0.990145      7.446884
  H      -3.890532     -0.087853      6.146733
  H      -4.016407      1.031585      8.997782
  H      -6.338828      1.092708      8.738959
  H      -6.270285     -2.100362      4.402904
  H     -10.503728     -0.358327      4.526806
  H     -11.655890      1.374199      5.913100
  H     -10.416593      2.544577      7.726248
  H      -8.062167      2.003373      8.188925
  N      -2.065822      3.711909      4.316395
  N      -2.562218      4.328176      3.408951
  H      -2.020370      5.182321      3.140424
92
Coordinates from ORCA-job orca E -6254.671996288605
  N      -2.875743      3.856326      6.703706
  Mo     -1.868830      2.323166      5.731794
  N      -2.246084      0.900456      7.076463
  C      -1.325354      0.836327      8.205421
  C      -0.936946      2.251095      8.621445
  N      -0.495592      2.993769      7.404252
  C      -0.673486      4.464371      7.530706
  C      -2.156587      4.780151      7.553511
  C       0.927272      2.671660      7.076480
  C       1.057562      2.665272      5.564005
  N      -0.045582      1.874000      5.044905
  H      -2.318283      5.833275      7.248052
  H      -2.551997      4.711919      8.590205
  H      -0.194543      4.918446      6.653194
  H      -0.160707      4.834940      8.433981
  H       2.030016      2.245648      5.263323
  H       1.017925      3.697396      5.166214
  H       1.143108      1.664364      7.453937
  H       1.597033      3.387175      7.579646
  H      -1.768922      0.309950      9.066235
  H      -0.422332      0.262185      7.915965
  H      -1.813817      2.760036      9.038972
  H      -0.132193      2.259434      9.375093
  C      -4.311183      4.021053      6.873973
  C      -5.160927      3.361235      5.842845
  C      -6.368845      3.822212      5.478897
  C      -7.239917      3.155700      4.511655
  N      -6.720974      2.134376      3.829812
  C      -7.505027      1.524751      2.913838
  N      -8.755927      1.815895      2.601718
  C      -9.323517      2.841942      3.300201
  C     -10.674179      3.181375      3.037116
  C     -11.282338      4.199891      3.738547
  C     -10.567549      4.918871      4.725983
  C      -9.250373      4.613373      4.999342
  C      -8.594298      3.572079      4.295561
  C       0.286862      0.749598      4.149512
  C       0.022425     -0.522110      4.897938
  C      -1.217476     -1.035797      5.012100
  C      -2.367454     -0.524441      4.265547
  N      -2.669155      0.801477      4.264667
  C      -3.640670      1.224698      3.374808
  N      -4.336362      0.473852      2.567869
  C      -4.152303     -0.878101      2.638544
  C      -4.950108     -1.725863      1.839130
  C      -4.773870     -3.094069      1.902034
  C      -3.788204     -3.650848      2.749556
  C      -2.983954     -2.840718      3.525571
  C      -3.158805     -1.433633      3.499994
  C      -3.425602      0.046775      7.186648
  C      -4.442783      0.605956      8.140942
  C      -5.784015      0.630352      7.993352
  C      -6.569957      0.078848      6.889394
  N      -6.008620     -0.839169      6.095390
  C      -6.769828     -1.365318      5.106237
  N      -8.035783     -1.111681      4.838477
  C      -8.637231     -0.169272      5.623862
  C      -9.989538      0.166578      5.369189
  C     -10.616752      1.133639      6.124707
  C      -9.916972      1.803657      7.154390
  C      -8.600395      1.492691      7.427394
  C      -7.930129      0.491861      6.680105
  H      -4.564572      5.098619      6.924910
  H      -4.589040      3.602985      7.871249
  H      -4.785676      2.430233      5.411153
  H      -6.730771      4.748410      5.930081
  H      -7.031998      0.702811      2.369301
  H     -11.204190      2.609724      2.274320
  H     -12.323186      4.457088      3.535128
  H     -11.064807      5.720429      5.274238
  H      -8.722304      5.171884      5.771860
  H       1.343130      0.823933      3.851783
  H      -0.316246      0.796912      3.229616
  H       0.849369     -0.988640      5.438568
  H      -1.370944     -1.948880      5.590072
  H      -3.832477      2.296274      3.346718
  H      -5.699629     -1.269071      1.192201
  H      -5.395555     -3.752672      1.294106
  H      -3.658910     -4.733265      2.785045
  H      -2.220201     -3.286410      4.159956
  H      -3.132990     -0.967770      7.524486
  H      -3.896802     -0.091774      6.208629
  H      -4.035218      1.072222      9.044247
  H      -6.356000      1.125495      8.779169
  H      -6.271725     -2.105749      4.472610
  H     -10.498338     -0.348456      4.553886
  H     -11.654613      1.398917      5.919020
  H     -10.423187      2.577985      7.732434
  H      -8.075889      2.032271      8.215634
  N      -2.075804      3.706024      4.344694
  N      -2.581228      4.311873      3.433244
  H      -2.042125      5.161921      3.147409
92
Coordinates from ORCA-job orca E -6254.663499685666
  N      -2.886816      3.788248      6.674771
  Mo     -1.860698      2.237777      5.753443
  N      -2.238943      0.861186      7.146839
  C      -1.318743      0.831417      8.275729
  C      -0.942380      2.258966      8.647035
  N      -0.502980      2.966571      7.410946
  C      -0.693974      4.437927      7.494081
  C      -2.179813      4.740813      7.502326
  C       0.923364      2.641665      7.105926
  C       1.068007      2.595354      5.597963
  N      -0.029990      1.793162      5.088044
  H      -2.348437      5.783833      7.167713
  H      -2.579326      4.696708      8.538819
  H      -0.214332      4.871357      6.606456
  H      -0.189820      4.838908      8.389153
  H       2.043856      2.172489      5.314515
  H       1.028336      3.618252      5.176445
  H       1.138753      1.646538      7.515016
  H       1.586179      3.374091      7.593801
  H      -1.764043      0.333478      9.152332
  H      -0.413787      0.250182      8.006251
  H      -1.824349      2.774548      9.045726
  H      -0.139836      2.297233      9.401855
  C      -4.323055      3.942710      6.831574
  C      -5.153313      3.249374      5.807261
  C      -6.356037      3.692956      5.408650
  C      -7.169700      3.001920      4.410120
  N      -6.573408      2.026406      3.725374
  C      -7.282344      1.410363      2.756306
  N      -8.531826      1.648962      2.397219
  C      -9.179504      2.623967      3.099874
  C     -10.532037      2.907383      2.785284
  C     -11.217961      3.877501      3.483848
  C     -10.581457      4.603699      4.518579
  C      -9.263819      4.353942      4.841697
  C      -8.530233      3.361890      4.143922
  C       0.289246      0.662867      4.208292
  C      -0.090528     -0.576921      4.950352
  C      -1.370997     -0.987684      5.006881
  C      -2.442818     -0.383718      4.210427
  N      -2.655998      0.963618      4.209337
  C      -3.552929      1.452874      3.274500
  N      -4.249029      0.755654      2.420979
  C      -4.144707     -0.604518      2.472675
  C      -4.938125     -1.388923      1.607229
  C      -4.837555     -2.765429      1.642864
  C      -3.930873     -3.393974      2.527022
  C      -3.132036     -2.647186      3.369441
  C      -3.236240     -1.231614      3.377223
  C      -3.426167      0.029706      7.304683
  C      -4.396051      0.625097      8.285975
  C      -5.740029      0.682837      8.184434
  C      -6.571017      0.159126      7.101857
  N      -6.042794     -0.743123      6.268843
  C      -6.836885     -1.234041      5.288423
  N      -8.107108     -0.959093      5.063308
  C      -8.676640     -0.033261      5.892242
  C     -10.032881      0.320777      5.689326
  C     -10.627704      1.271630      6.490558
  C      -9.890346      1.907653      7.515498
  C      -8.568926      1.578359      7.738544
  C      -7.931853      0.592009      6.944436
  H      -4.586076      5.018634      6.851266
  H      -4.606620      3.548019      7.836790
  H      -4.767710      2.310805      5.402525
  H      -6.746067      4.619676      5.835935
  H      -6.739694      0.635489      2.208815
  H     -11.000518      2.332581      1.985402
  H     -12.260204      4.091086      3.240712
  H     -11.139545      5.366949      5.063007
  H      -8.795807      4.916878      5.649434
  H       1.357509      0.680169      3.947240
  H      -0.280840      0.738382      3.269211
  H       0.674060     -1.101173      5.528513
  H      -1.622070     -1.890094      5.567637
  H      -3.690977      2.531915      3.257306
  H      -5.622874     -0.877266      0.930216
  H      -5.455702     -3.374868      0.982300
  H      -3.856458     -4.482088      2.536663
  H      -2.422025     -3.151444      4.024400
  H      -3.141332     -0.984170      7.651974
  H      -3.932027     -0.113011      6.346819
  H      -3.946104      1.085853      9.171820
  H      -6.273973      1.187266      8.990893
  H      -6.359204     -1.953736      4.615368
  H     -10.571311     -0.166654      4.876072
  H     -11.669083      1.550946      6.324739
  H     -10.371264      2.670337      8.129502
  H      -8.015161      2.091580      8.524296
  N      -2.084978      3.569138      4.321596
  N      -2.604932      4.131609      3.389939
  H      -2.081298      4.979091      3.069483
92
Coordinates from ORCA-job orca E -6254.672150156711
  N      -2.899743      3.814865      6.668950
  Mo     -1.854436      2.292491      5.720270
  N      -2.244428      0.870458      7.059936
  C      -1.334469      0.812990      8.196888
  C      -0.967998      2.232758      8.614483
  N      -0.519125      2.976865      7.401652
  C      -0.713358      4.445576      7.520777
  C      -2.199373      4.747587      7.524295
  C       0.911741      2.665837      7.099552
  C       1.072197      2.646147      5.591044
  N      -0.020973      1.848867      5.063595
  H      -2.365833      5.798103      7.212508
  H      -2.607450      4.680159      8.556159
  H      -0.227563      4.901102      6.647638
  H      -0.215744      4.823481      8.429344
  H       2.050417      2.222690      5.316342
  H       1.040739      3.674058      5.180417
  H       1.127871      1.663414      7.489712
  H       1.566441      3.390714      7.608710
  H      -1.785068      0.285980      9.053531
  H      -0.423557      0.244767      7.919742
  H      -1.856188      2.733458      9.018103
  H      -0.173236      2.253060      9.378185
  C      -4.335630      3.978610      6.815220
  C      -5.168876      3.313708      5.774757
  C      -6.376023      3.768269      5.397757
  C      -7.234612      3.105385      4.414410
  N      -6.700182      2.115144      3.699196
  C      -7.473946      1.529712      2.758441
  N      -8.728615      1.812801      2.454443
  C      -9.312138      2.803165      3.189145
  C     -10.667312      3.132304      2.936624
  C     -11.290723      4.116286      3.673322
  C     -10.586523      4.810578      4.685734
  C      -9.264513      4.516020      4.947565
  C      -8.593885      3.508977      4.208946
  C       0.314821      0.720190      4.186427
  C      -0.010497     -0.526403      4.950850
  C      -1.266155     -1.001895      5.049911
  C      -2.388519     -0.484996      4.265470
  N      -2.684192      0.843359      4.239912
  C      -3.610689      1.259288      3.299317
  N      -4.263543      0.504463      2.460535
  C      -4.083074     -0.846216      2.546239
  C      -4.832001     -1.697383      1.704174
  C      -4.656094     -3.064826      1.778646
  C      -3.717205     -3.618103      2.679629
  C      -2.959243     -2.804589      3.497602
  C      -3.139802     -1.397743      3.463492
  C      -3.429628      0.029437      7.179672
  C      -4.413440      0.591631      8.167140
  C      -5.757978      0.640810      8.062521
  C      -6.587911      0.131531      6.971690
  N      -6.057603     -0.750937      6.118670
  C      -6.853393     -1.229068      5.133067
  N      -8.126729     -0.959402      4.919711
  C      -8.698345     -0.053744      5.768832
  C     -10.058133      0.294187      5.578893
  C     -10.655969      1.225743      6.400218
  C      -9.918151      1.847344      7.433711
  C      -8.593332      1.523216      7.644575
  C      -7.952746      0.557020      6.828920
  H      -4.589963      5.056126      6.857516
  H      -4.628040      3.564819      7.809824
  H      -4.784549      2.382819      5.349181
  H      -6.749793      4.688731      5.851939
  H      -6.991858      0.733528      2.186097
  H     -11.188688      2.580063      2.153771
  H     -12.335328      4.364976      3.478585
  H     -11.095390      5.585049      5.261611
  H      -8.743849      5.055547      5.738913
  H       1.381034      0.763149      3.920677
  H      -0.262223      0.773825      3.249827
  H       0.788745     -1.004470      5.522104
  H      -1.451918     -1.905665      5.633162
  H      -3.805485      2.328891      3.260626
  H      -5.544148     -1.243709      1.014201
  H      -5.240476     -3.725631      1.137029
  H      -3.585596     -4.700001      2.721624
  H      -2.225321     -3.246880      4.170555
  H      -3.141583     -0.991539      7.503015
  H      -3.922322     -0.093649      6.210904
  H      -3.972570      1.034166      9.066710
  H      -6.296107      1.124240      8.878999
  H      -6.375063     -1.932555      4.443719
  H     -10.596361     -0.181976      4.758849
  H     -11.700081      1.500683      6.244524
  H     -10.401043      2.594990      8.064466
  H      -8.040422      2.026283      8.437471
  N      -2.034269      3.682897      4.337973
  N      -2.515348      4.295978      3.418385
  H      -1.968058      5.146414      3.150643
92
Coordinates from ORCA-job orca E -6254.668657673345
  N      -2.891894      3.831004      6.713580
  Mo     -1.868595      2.300107      5.751323
  N      -2.222567      0.890289      7.113028
  C      -1.295259      0.851290      8.239352
  C      -0.915541      2.275240      8.631981
  N      -0.488095      3.004543      7.401123
  C      -0.682051      4.474041      7.506971
  C      -2.168973      4.773495      7.541875
  C       0.933360      2.688260      7.062261
  C       1.052802      2.650101      5.548470
  N      -0.052056      1.844373      5.052272
  H      -2.343784      5.820500      7.222814
  H      -2.551816      4.717211      8.583889
  H      -0.218173      4.919710      6.616973
  H      -0.164085      4.864263      8.398994
  H       2.024742      2.225097      5.253572
  H       1.009186      3.673011      5.127363
  H       1.161229      1.690938      7.458667
  H       1.602440      3.419477      7.543064
  H      -1.730895      0.334212      9.109613
  H      -0.389264      0.279429      7.954637
  H      -1.794546      2.784024      9.045439
  H      -0.106978      2.301552      9.381069
  C      -4.326342      4.004896      6.898362
  C      -5.198682      3.337629      5.891526
  C      -6.413638      3.795911      5.548402
  C      -7.293798      3.129076      4.589480
  N      -6.770183      2.131237      3.878631
  C      -7.552791      1.542976      2.948478
  N      -8.805563      1.836739      2.644992
  C      -9.379296      2.837321      3.375231
  C     -10.733162      3.174866      3.126303
  C     -11.347384      4.164936      3.862440
  C     -10.635421      4.856745      4.871270
  C      -9.314882      4.553387      5.130786
  C      -8.653154      3.539599      4.392780
  C       0.278358      0.722034      4.152424
  C       0.003381     -0.554127      4.890996
  C      -1.238179     -1.058746      5.011854
  C      -2.389480     -0.527591      4.282946
  N      -2.666713      0.802264      4.295042
  C      -3.641221      1.249918      3.420211
  N      -4.355013      0.518203      2.611423
  C      -4.188236     -0.837002      2.664147
  C      -5.002402     -1.664100      1.859213
  C      -4.845164     -3.035193      1.904217
  C      -3.862556     -3.616825      2.738655
  C      -3.042509     -2.827622      3.519540
  C      -3.198274     -1.417786      3.512551
  C      -3.401912      0.039805      7.245485
  C      -4.430356      0.636326      8.162344
  C      -5.767298      0.662748      7.981640
  C      -6.525440      0.050831      6.889511
  N      -5.963015     -0.945587      6.196651
  C      -6.696623     -1.524284      5.216344
  N      -7.937406     -1.248631      4.866175
  C      -8.536170     -0.223130      5.541558
  C      -9.853351      0.151251      5.179027
  C     -10.470642      1.209986      5.809405
  C      -9.796484      1.933290      6.820190
  C      -8.515202      1.586030      7.197981
  C      -7.855342      0.495611      6.577543
  H      -4.572014      5.084719      6.937623
  H      -4.590676      3.603048      7.905381
  H      -4.837125      2.399916      5.460612
  H      -6.770436      4.722355      6.002978
  H      -7.074508      0.744179      2.375613
  H     -11.260875      2.624016      2.346787
  H     -12.390727      4.420480      3.670109
  H     -11.137231      5.636246      5.446481
  H      -8.788947      5.091967      5.918764
  H       1.336312      0.788603      3.860375
  H      -0.321202      0.783059      3.230481
  H       0.829083     -1.027708      5.427574
  H      -1.395780     -1.973799      5.585302
  H      -3.821962      2.323484      3.412318
  H      -5.748853     -1.189177      1.221788
  H      -5.479542     -3.677250      1.291716
  H      -3.748762     -4.701340      2.759385
  H      -2.279814     -3.290227      4.143622
  H      -3.113530     -0.963320      7.620129
  H      -3.865210     -0.131713      6.268859
  H      -4.037162      1.147218      9.047719
  H      -6.354065      1.214372      8.717281
  H      -6.197832     -2.330219      4.668815
  H     -10.340144     -0.407861      4.379375
  H     -11.479992      1.504851      5.519135
  H     -10.293191      2.778154      7.299379
  H      -8.008769      2.169859      7.966283
  N      -2.065306      3.676426      4.354748
  N      -2.552675      4.283078      3.435553
  H      -2.004448      5.127827      3.151847
92
Coordinates from ORCA-job orca E -6254.671864932475
  N      -2.902889      3.821654      6.697904
  Mo     -1.853187      2.304877      5.740169
  N      -2.227062      0.880476      7.082114
  C      -1.308120      0.829586      8.216009
  C      -0.938384      2.250573      8.631447
  N      -0.499224      2.997349      7.414986
  C      -0.704230      4.465171      7.531308
  C      -2.193911      4.759243      7.545084
  C       0.928107      2.690664      7.090657
  C       1.068990      2.659100      5.578138
  N      -0.027096      1.852646      5.062617
  H      -2.366339      5.808318      7.231424
  H      -2.592985      4.694322      8.580452
  H      -0.229193      4.920692      6.652242
  H      -0.201466      4.850321      8.434226
  H       2.046048      2.236668      5.296481
  H       1.029826      3.683412      5.160016
  H       1.156217      1.692705      7.485323
  H       1.587254      3.422856      7.583536
  H      -1.750632      0.299886      9.075119
  H      -0.397621      0.264123      7.932637
  H      -1.824674      2.750217      9.040371
  H      -0.138860      2.271603      9.390338
  C      -4.342275      3.999971      6.854108
  C      -5.199076      3.336485      5.829313
  C      -6.405558      3.794163      5.458670
  C      -7.251543      3.115198      4.477997
  N      -6.702203      2.100522      3.811747
  C      -7.448582      1.488231      2.867955
  N      -8.689224      1.772590      2.511477
  C      -9.289332      2.790679      3.194961
  C     -10.631784      3.122810      2.884522
  C     -11.272182      4.133319      3.568785
  C     -10.598725      4.851702      4.585355
  C      -9.289870      4.554402      4.904257
  C      -8.601760      3.520896      4.219842
  C       0.319038      0.742127      4.151063
  C       0.044192     -0.548057      4.865687
  C      -1.195604     -1.060280      4.966703
  C      -2.340579     -0.523215      4.231721
  N      -2.601479      0.809032      4.237435
  C      -3.571264      1.266789      3.362941
  N      -4.297679      0.540616      2.560636
  C      -4.149133     -0.816881      2.621131
  C      -4.979847     -1.637382      1.826444
  C      -4.843825     -3.010361      1.881310
  C      -3.867274     -3.601142      2.716469
  C      -3.031579     -2.819087      3.487827
  C      -3.163532     -1.407023      3.468809
  C      -3.403453      0.022261      7.202556
  C      -4.411749      0.570617      8.171920
  C      -5.755511      0.600408      8.046604
  C      -6.565847      0.092070      6.938868
  N      -6.021683     -0.779914      6.082770
  C      -6.804128     -1.249947      5.081629
  N      -8.076020     -0.984229      4.856645
  C      -8.661583     -0.091855      5.709260
  C     -10.020748      0.251402      5.506646
  C     -10.634258      1.166944      6.333972
  C      -9.913334      1.776328      7.386628
  C      -8.588528      1.459093      7.607555
  C      -7.931689      0.509848      6.785048
  H      -4.584757      5.080634      6.891083
  H      -4.627637      3.597236      7.854965
  H      -4.832898      2.400421      5.401669
  H      -6.776077      4.722489      5.897976
  H      -6.949765      0.674454      2.334322
  H     -11.129782      2.551777      2.099992
  H     -12.306703      4.384554      3.328983
  H     -11.121116      5.646899      5.119290
  H      -8.794036      5.114090      5.696974
  H       1.379302      0.818512      3.870346
  H      -0.271278      0.813814      3.223737
  H       0.866409     -1.022421      5.407024
  H      -1.357957     -1.977636      5.535120
  H      -3.734194      2.343581      3.349658
  H      -5.722084     -1.155793      1.189094
  H      -5.491310     -3.647059      1.276974
  H      -3.771837     -4.687225      2.746286
  H      -2.275932     -3.288453      4.114995
  H      -3.102880     -0.991568      7.536387
  H      -3.883578     -0.119368      6.229502
  H      -3.992467      1.021080      9.077913
  H      -6.311110      1.076260      8.855704
  H      -6.319031     -1.950522      4.394760
  H     -10.546010     -0.217567      4.674080
  H     -11.678380      1.436740      6.170438
  H     -10.409185      2.509130      8.024559
  H      -8.049504      1.952913      8.415767
  N      -2.024451      3.697594      4.357062
  N      -2.496072      4.313850      3.435625
  H      -1.944778      5.162386      3.169970
92
Coordinates from ORCA-job orca E -6254.670809466035
  N      -2.909433      3.788230      6.653219
  Mo     -1.841780      2.263846      5.730781
  N      -2.233834      0.857645      7.085011
  C      -1.327791      0.817422      8.225131
  C      -0.969612      2.244136      8.623355
  N      -0.519417      2.974387      7.403491
  C      -0.724347      4.442977      7.498246
  C      -2.211906      4.737663      7.492994
  C       0.913314      2.664418      7.111707
  C       1.083353      2.610945      5.606234
  N      -0.009455      1.807442      5.090020
  H      -2.380775      5.782261      7.163126
  H      -2.621423      4.686825      8.525212
  H      -0.238508      4.886743      6.619010
  H      -0.232352      4.839208      8.402044
  H       2.061798      2.177294      5.349381
  H       1.059242      3.629781      5.172281
  H       1.132003      1.672365      7.526377
  H       1.563341      3.403469      7.606116
  H      -1.781100      0.302534      9.087627
  H      -0.414580      0.246926      7.960217
  H      -1.862407      2.746341      9.015002
  H      -0.178558      2.279394      9.390176
  C      -4.344476      3.965368      6.790015
  C      -5.184986      3.289047      5.763014
  C      -6.392472      3.741834      5.383727
  C      -7.254004      3.065323      4.410130
  N      -6.725371      2.062816      3.707380
  C      -7.503208      1.468256      2.775765
  N      -8.757172      1.751827      2.470087
  C      -9.334992      2.752483      3.194401
  C     -10.689787      3.083216      2.941874
  C     -11.308594      4.076541      3.670189
  C     -10.599835      4.779065      4.673690
  C      -9.277799      4.483598      4.934507
  C      -8.612315      3.467972      4.203780
  C       0.310709      0.676359      4.223116
  C      -0.065574     -0.545109      4.998117
  C      -1.335361     -0.988002      5.077823
  C      -2.439021     -0.455424      4.272679
  N      -2.755604      0.872010      4.263403
  C      -3.644788      1.292574      3.288503
  N      -4.249403      0.546616      2.407036
  C      -4.056569     -0.802525      2.476250
  C      -4.754583     -1.644525      1.582874
  C      -4.563077     -3.010634      1.635129
  C      -3.656122     -3.571285      2.563222
  C      -2.945534     -2.766391      3.430901
  C      -3.147118     -1.361068      3.422510
  C      -3.417142      0.018788      7.215521
  C      -4.399859      0.603467      8.191288
  C      -5.744389      0.660670      8.092251
  C      -6.584893      0.149486      7.011669
  N      -6.069173     -0.747498      6.165627
  C      -6.874500     -1.223096      5.187210
  N      -8.144603     -0.936452      4.974144
  C      -8.702228     -0.016026      5.817346
  C     -10.057469      0.349229      5.628221
  C     -10.641091      1.292433      6.446511
  C      -9.892949      1.908466      7.475910
  C      -8.571428      1.569474      7.683957
  C      -7.945177      0.591412      6.871132
  H      -4.588149      5.045772      6.810626
  H      -4.641953      3.574867      7.792319
  H      -4.810842      2.348850      5.348685
  H      -6.765675      4.667918      5.827808
  H      -7.027358      0.660622      2.215389
  H     -11.214988      2.524003      2.166491
  H     -12.353146      4.325918      3.475892
  H     -11.105108      5.560394      5.243463
  H      -8.752762      5.029582      5.719045
  H       1.380182      0.688752      3.967735
  H      -0.258137      0.738118      3.282075
  H       0.711869     -1.044061      5.581514
  H      -1.544356     -1.896963      5.645185
  H      -3.848400      2.360240      3.258367
  H      -5.440276     -1.185261      0.870189
  H      -5.108469     -3.664349      0.953189
  H      -3.509423     -4.651814      2.585349
  H      -2.230293     -3.215518      4.120839
  H      -3.131000     -0.994531      7.564699
  H      -3.906196     -0.124731      6.248386
  H      -3.954800      1.059666      9.082080
  H      -6.274004      1.157409      8.906123
  H      -6.405336     -1.935472      4.500407
  H     -10.603933     -0.124828      4.812388
  H     -11.682264      1.579471      6.292735
  H     -10.365176      2.663250      8.106144
  H      -8.010970      2.068601      8.473895
  N      -1.999287      3.642984      4.335175
  N      -2.459738      4.251110      3.402326
  H      -1.911572      5.103854      3.143931
92
Coordinates from ORCA-job orca E -6254.673000722591
  N      -2.906861      3.802663      6.674653
  Mo     -1.844055      2.282775      5.736192
  N      -2.228688      0.870696      7.086932
  C      -1.313148      0.828416      8.222195
  C      -0.947185      2.253030      8.624957
  N      -0.504430      2.989038      7.404308
  C      -0.711812      4.456967      7.505870
  C      -2.200675      4.749412      7.512653
  C       0.925583      2.683038      7.093670
  C       1.078725      2.628098      5.584284
  N      -0.016292      1.818727      5.076689
  H      -2.372576      5.795146      7.187681
  H      -2.601880      4.695245      8.547906
  H      -0.233866      4.904552      6.624264
  H      -0.213391      4.851583      8.407064
  H       2.055981      2.196371      5.318381
  H       1.047815      3.645939      5.149040
  H       1.154199      1.692572      7.506678
  H       1.578945      3.425345      7.578918
  H      -1.759121      0.308297      9.085348
  H      -0.402153      0.259313      7.947005
  H      -1.836061      2.755346      9.025072
  H      -0.150742      2.282782      9.386658
  C      -4.342871      3.990411      6.821269
  C      -5.199114      3.323657      5.800272
  C      -6.405305      3.785667      5.430700
  C      -7.262702      3.117914      4.449951
  N      -6.721094      2.126889      3.742229
  C      -7.483980      1.539011      2.795432
  N      -8.735363      1.821421      2.477018
  C      -9.327964      2.810995      3.206250
  C     -10.680773      3.139055      2.939654
  C     -11.313265      4.121266      3.671079
  C     -10.620890      4.815077      4.691962
  C      -9.301131      4.522367      4.967190
  C      -8.621252      3.517836      4.233759
  C       0.317140      0.696903      4.185667
  C       0.001070     -0.563974      4.929872
  C      -1.252166     -1.042822      5.029849
  C      -2.379955     -0.504195      4.268178
  N      -2.654554      0.828004      4.267482
  C      -3.586786      1.275662      3.347402
  N      -4.263827      0.545448      2.506450
  C      -4.103853     -0.809734      2.568417
  C      -4.878123     -1.634495      1.722879
  C      -4.725445     -3.005769      1.773575
  C      -3.785417     -3.589889      2.653710
  C      -3.002573     -2.802943      3.474133
  C      -3.157421     -1.392681      3.463316
  C      -3.412240      0.027945      7.219102
  C      -4.410712      0.611865      8.177740
  C      -5.753994      0.652543      8.056095
  C      -6.569981      0.108265      6.971323
  N      -6.031045     -0.802552      6.153969
  C      -6.816088     -1.311452      5.175031
  N      -8.085422     -1.045239      4.935964
  C      -8.665078     -0.110190      5.746476
  C     -10.020242      0.236617      5.524359
  C     -10.627401      1.193527      6.308567
  C      -9.904063      1.841140      7.336399
  C      -8.583221      1.520778      7.576194
  C      -7.932520      0.530753      6.797740
  H      -4.577804      5.072959      6.845463
  H      -4.635519      3.600775      7.825248
  H      -4.837970      2.382370      5.378203
  H      -6.773035      4.711696      5.878079
  H      -6.993444      0.744081      2.228113
  H     -11.193244      2.586943      2.150848
  H     -12.356143      4.368638      3.465752
  H     -11.137198      5.587495      5.263944
  H      -8.789825      5.061738      5.764629
  H       1.381416      0.743958      3.913392
  H      -0.265892      0.763229      3.253109
  H       0.806086     -1.048923      5.487313
  H      -1.435114     -1.954899      5.600979
  H      -3.762069      2.349464      3.330031
  H      -5.590514     -1.157912      1.048750
  H      -5.329675     -3.645960      1.129429
  H      -3.673542     -4.674556      2.677418
  H      -2.268567     -3.268194      4.130888
  H      -3.123884     -0.982478      7.574336
  H      -3.894267     -0.124984      6.248884
  H      -3.983098      1.083127      9.069248
  H      -6.302419      1.160986      8.849987
  H      -6.332400     -2.040586      4.517048
  H     -10.547250     -0.262900      4.710876
  H     -11.668273      1.466334      6.129233
  H     -10.395035      2.605479      7.940319
  H      -8.042380      2.044427      8.364038
  N      -1.997999      3.669506      4.346846
  N      -2.456606      4.283877      3.417681
  H      -1.910760      5.140276      3.166961
92
Coordinates from ORCA-job orca E -6254.672752511401
  N      -2.902156      3.804821      6.695185
  Mo     -1.831908      2.294441      5.748050
  N      -2.204572      0.871919      7.091536
  C      -1.286332      0.830654      8.225416
  C      -0.925608      2.255364      8.633927
  N      -0.488462      2.999573      7.415534
  C      -0.704324      4.466108      7.523001
  C      -2.195214      4.751651      7.534010
  C       0.941251      2.699407      7.096270
  C       1.088937      2.644045      5.585281
  N      -0.007111      1.834181      5.077829
  H      -2.371784      5.797863      7.212959
  H      -2.593194      4.692837      8.570260
  H      -0.230746      4.919314      6.641903
  H      -0.206190      4.860828      8.424408
  H       2.065991      2.213337      5.316422
  H       1.056341      3.662036      5.150670
  H       1.176722      1.710400      7.509046
  H       1.594282      3.444728      7.577312
  H      -1.727073      0.303481      9.087052
  H      -0.372669      0.268567      7.944961
  H      -1.815742      2.752068      9.038195
  H      -0.127818      2.284510      9.394256
  C      -4.338975      3.995077      6.843412
  C      -5.201368      3.324994      5.828775
  C      -6.409962      3.782803      5.463115
  C      -7.269731      3.100867      4.494842
  N      -6.739497      2.073745      3.831266
  C      -7.504865      1.461386      2.902471
  N      -8.746548      1.756706      2.557764
  C      -9.327186      2.786788      3.239840
  C     -10.670719      3.129498      2.946031
  C     -11.292290      4.149728      3.633387
  C     -10.598333      4.867342      4.636658
  C      -9.287940      4.559594      4.938939
  C      -8.619158      3.516271      4.250767
  C       0.322853      0.723136      4.169293
  C       0.000752     -0.548585      4.893032
  C      -1.254667     -1.023267      4.992821
  C      -2.387924     -0.479870      4.241133
  N      -2.657061      0.853323      4.237243
  C      -3.628658      1.296961      3.356032
  N      -4.351557      0.561277      2.559842
  C      -4.194309     -0.794151      2.629325
  C      -5.018922     -1.624208      1.838503
  C      -4.872869     -2.995796      1.899352
  C      -3.890991     -3.575200      2.735804
  C      -3.060838     -2.783571      3.503578
  C      -3.205128     -1.372262      3.480764
  C      -3.380903      0.016640      7.214889
  C      -4.395775      0.583921      8.165704
  C      -5.737532      0.616249      8.023278
  C      -6.532334      0.084166      6.915801
  N      -5.973216     -0.804314      6.086697
  C      -6.738960     -1.297687      5.083905
  N      -8.006885     -1.038018      4.832128
  C      -8.607024     -0.127799      5.655311
  C      -9.961222      0.213488      5.418534
  C     -10.588627      1.148588      6.212932
  C      -9.886926      1.779851      7.265581
  C      -8.567307      1.465297      7.519304
  C      -7.896110      0.497312      6.730690
  H      -4.572193      5.078168      6.863825
  H      -4.629214      3.610655      7.850067
  H      -4.844928      2.382621      5.406446
  H      -6.775093      4.715140      5.899073
  H      -7.023412      0.635057      2.372440
  H     -11.184989      2.558241      2.172203
  H     -12.327762      4.409056      3.406580
  H     -11.106123      5.669886      5.173709
  H      -8.775668      5.117991      5.722352
  H       1.387758      0.769366      3.899276
  H      -0.258650      0.806481      3.237233
  H       0.803607     -1.041260      5.446784
  H      -1.438810     -1.934173      5.565397
  H      -3.798510      2.371943      3.334403
  H      -5.764130     -1.151143      1.198252
  H      -5.515301     -3.639939      1.297529
  H      -3.785791     -4.660291      2.768651
  H      -2.297416     -3.246121      4.127584
  H      -3.084643     -0.992673      7.566105
  H      -3.854597     -0.136387      6.240656
  H      -3.984458      1.048634      9.068238
  H      -6.302132      1.110731      8.814704
  H      -6.242964     -2.014668      4.421771
  H     -10.470908     -0.272171      4.585861
  H     -11.628308      1.417857      6.021990
  H     -10.393322      2.528006      7.876949
  H      -8.043007      1.977346      8.325737
  N      -1.986461      3.687618      4.365162
  N      -2.440783      4.306001      3.437141
  H      -1.903439      5.172016      3.201775
92
Coordinates from ORCA-job orca E -6254.673346702843
  N      -2.908532      3.797401      6.681702
  Mo     -1.832879      2.280428      5.750566
  N      -2.209787      0.871794      7.106990
  C      -1.290483      0.840055      8.240057
  C      -0.929545      2.268238      8.635593
  N      -0.492237      3.000995      7.410594
  C      -0.709769      4.468217      7.502814
  C      -2.200894      4.753168      7.510021
  C       0.937945      2.698830      7.095685
  C       1.087790      2.621044      5.586065
  N      -0.008960      1.805970      5.089663
  H      -2.377383      5.795888      7.177662
  H      -2.598977      4.705963      8.546833
  H      -0.235800      4.912519      6.617377
  H      -0.212607      4.872690      8.400418
  H       2.064335      2.183605      5.326311
  H       1.058881      3.632406      5.135780
  H       1.175027      1.716637      7.523529
  H       1.589478      3.452330      7.565738
  H      -1.731252      0.321272      9.106779
  H      -0.377350      0.274593      7.964376
  H      -1.819871      2.768870      9.034607
  H      -0.132093      2.304467      9.395954
  C      -4.344578      3.996669      6.825173
  C      -5.211252      3.321705      5.817639
  C      -6.418800      3.782980      5.451468
  C      -7.283227      3.104251      4.484294
  N      -6.754163      2.087601      3.803740
  C      -7.522451      1.488028      2.868813
  N      -8.766944      1.784255      2.535433
  C      -9.346984      2.801458      3.236628
  C     -10.693407      3.143796      2.956127
  C     -11.314218      4.151540      3.662356
  C     -10.616352      4.856948      4.671553
  C      -9.302749      4.550008      4.960366
  C      -8.634944      3.518978      4.253081
  C       0.317300      0.689131      4.189320
  C      -0.012708     -0.576108      4.921155
  C      -1.269648     -1.048340      5.014150
  C      -2.396292     -0.497034      4.258761
  N      -2.667994      0.835391      4.273426
  C      -3.609831      1.295185      3.368946
  N      -4.303434      0.574602      2.533744
  C      -4.148935     -0.781947      2.584267
  C      -4.944045     -1.596974      1.748799
  C      -4.799193     -2.969432      1.788843
  C      -3.847015     -3.564401      2.648361
  C      -3.044398     -2.787168      3.459017
  C      -3.189705     -1.375868      3.458489
  C      -3.389601      0.024956      7.244833
  C      -4.399002      0.616332      8.187138
  C      -5.741124      0.650197      8.049384
  C      -6.540746      0.089052      6.960609
  N      -5.986181     -0.827305      6.159705
  C      -6.754792     -1.350080      5.174795
  N      -8.021929     -1.093106      4.915621
  C      -8.617413     -0.153798      5.709393
  C      -9.969748      0.187123      5.461693
  C     -10.591483      1.152202      6.224173
  C      -9.885910      1.814043      7.255157
  C      -8.568430      1.499576      7.519956
  C      -7.902928      0.502184      6.763915
  H      -4.571398      5.081315      6.833311
  H      -4.638040      3.625728      7.835929
  H      -4.860772      2.373981      5.402104
  H      -6.780282      4.717251      5.886504
  H      -7.042385      0.671038      2.323934
  H     -11.210595      2.582091      2.177244
  H     -12.352092      4.410303      3.446055
  H     -11.123535      5.649633      5.223627
  H      -8.787249      5.098827      5.748559
  H       1.382697      0.728824      3.920335
  H      -0.262682      0.769027      3.255926
  H       0.787417     -1.072168      5.475855
  H      -1.458053     -1.963797      5.577987
  H      -3.777595      2.370639      3.361138
  H      -5.666058     -1.112077      1.091091
  H      -5.419468     -3.602151      1.152643
  H      -3.742234     -4.649913      2.664393
  H      -2.302664     -3.261046      4.100542
  H      -3.098251     -0.979205      7.614452
  H      -3.865018     -0.143495      6.273989
  H      -3.982241      1.101734      9.076210
  H      -6.301112      1.167587      8.829332
  H      -6.260113     -2.086689      4.533478
  H     -10.481968     -0.322270      4.644936
  H     -11.629301      1.421852      6.023646
  H     -10.387368      2.585861      7.840653
  H      -8.041119      2.035697      8.308534
  N      -1.973842      3.664873      4.357638
  N      -2.418223      4.279215      3.422167
  H      -1.873977      5.139721      3.182469
92
Coordinates from ORCA-job orca E -6254.673218322439
  N      -2.902848      3.803693      6.670377
  Mo     -1.825843      2.290474      5.735155
  N      -2.208291      0.873658      7.081936
  C      -1.289959      0.834872      8.214884
  C      -0.929657      2.260283      8.619784
  N      -0.489232      3.000663      7.400942
  C      -0.706555      4.466725      7.501916
  C      -2.196784      4.751628      7.508183
  C       0.941605      2.702154      7.087682
  C       1.094932      2.628969      5.578336
  N       0.000299      1.813834      5.080980
  H      -2.371734      5.797462      7.184962
  H      -2.596993      4.695118      8.543786
  H      -0.230028      4.916857      6.620796
  H      -0.212366      4.865993      8.403535
  H       2.072173      2.192538      5.319507
  H       1.065888      3.641183      5.129774
  H       1.180104      1.719566      7.513962
  H       1.591166      3.455771      7.560314
  H      -1.731179      0.310560      9.078054
  H      -0.376310      0.271830      7.935635
  H      -1.820580      2.758654      9.020403
  H      -0.133695      2.291033      9.381969
  C      -4.336909      4.002168      6.814428
  C      -5.202937      3.334454      5.803157
  C      -6.410454      3.802040      5.442735
  C      -7.288408      3.137536      4.477162
  N      -6.775627      2.126486      3.775679
  C      -7.562890      1.542314      2.846037
  N      -8.811817      1.846950      2.538518
  C      -9.375502      2.856745      3.262746
  C     -10.725795      3.206342      3.011571
  C     -11.330710      4.206006      3.742654
  C     -10.612326      4.896031      4.748021
  C      -9.294257      4.582281      5.007713
  C      -8.642337      3.559628      4.273990
  C       0.327078      0.688675      4.193201
  C      -0.005254     -0.564747      4.943997
  C      -1.264773     -1.025010      5.052405
  C      -2.388552     -0.479404      4.290887
  N      -2.630813      0.858535      4.258810
  C      -3.560100      1.305224      3.335293
  N      -4.265699      0.571140      2.522163
  C      -4.139711     -0.785647      2.618750
  C      -4.946434     -1.612013      1.806047
  C      -4.827527     -2.984970      1.891001
  C      -3.889111     -3.569163      2.772684
  C      -3.074889     -2.781075      3.561093
  C      -3.195578     -1.368330      3.516202
  C      -3.386242      0.023431      7.209000
  C      -4.404464      0.610072      8.144984
  C      -5.746278      0.632638      8.000780
  C      -6.536270      0.056403      6.912856
  N      -5.969747     -0.861083      6.121720
  C      -6.729190     -1.399788      5.138395
  N      -7.997646     -1.157097      4.871791
  C      -8.605529     -0.217035      5.655455
  C      -9.960049      0.108881      5.399605
  C     -10.593586      1.075555      6.150385
  C      -9.898297      1.753512      7.177803
  C      -8.579530      1.452527      7.451664
  C      -7.901808      0.454322      6.707615
  H      -4.563726      5.086745      6.828409
  H      -4.630681      3.625704      7.823170
  H      -4.856499      2.387515      5.381258
  H      -6.765786      4.734280      5.887373
  H      -7.098211      0.727192      2.285415
  H     -11.259000      2.656064      2.235308
  H     -12.371864      4.469901      3.549480
  H     -11.107116      5.682236      5.320257
  H      -8.762607      5.118579      5.793879
  H       1.393463      0.722484      3.926958
  H      -0.251049      0.757164      3.257443
  H       0.793105     -1.054627      5.506615
  H      -1.458298     -1.926374      5.637138
  H      -3.704795      2.382721      3.289349
  H      -5.655951     -1.135242      1.129049
  H      -5.456943     -3.626336      1.272691
  H      -3.803638     -4.655308      2.823567
  H      -2.343647     -3.247915      4.219626
  H      -3.093994     -0.980389      7.578893
  H      -3.853453     -0.145039      6.234159
  H      -3.995395      1.101715      9.034185
  H      -6.314133      1.148798      8.775835
  H      -6.223522     -2.134906      4.503596
  H     -10.464392     -0.412282      4.585362
  H     -11.632802      1.334365      5.942651
  H     -10.408983      2.526863      7.753260
  H      -8.059942      2.000614      8.237124
  N      -1.959163      3.682263      4.349747
  N      -2.399359      4.300750      3.414908
  H      -1.863507      5.170810      3.191547
92
Coordinates from ORCA-job orca E -6254.673471992136
  N      -2.903471      3.799463      6.674101
  Mo     -1.817553      2.285283      5.750400
  N      -2.200494      0.875799      7.105452
  C      -1.280177      0.843652      8.237121
  C      -0.921156      2.271200      8.635246
  N      -0.481698      3.006362      7.413120
  C      -0.705385      4.472164      7.504217
  C      -2.197248      4.753388      7.506568
  C       0.949023      2.706801      7.099749
  C       1.102520      2.614271      5.591022
  N       0.006033      1.796586      5.100424
  H      -2.373044      5.797106      7.176953
  H      -2.598221      4.702999      8.542190
  H      -0.229017      4.918099      6.620837
  H      -0.214205      4.879671      8.403861
  H       2.079077      2.172356      5.338543
  H       1.076867      3.621332      5.130785
  H       1.190756      1.730677      7.538920
  H       1.598192      3.467815      7.560818
  H      -1.720060      0.323030      9.103242
  H      -0.366146      0.280373      7.959347
  H      -1.812599      2.770811      9.033187
  H      -0.125464      2.305999      9.397532
  C      -4.337878      4.006423      6.811079
  C      -5.207605      3.330052      5.807938
  C      -6.413414      3.797466      5.442544
  C      -7.287332      3.121456      4.481699
  N      -6.770417      2.099890      3.798710
  C      -7.551024      1.503244      2.871820
  N      -8.797463      1.804380      2.550934
  C      -9.366177      2.824131      3.257523
  C     -10.715368      3.168641      2.993900
  C     -11.326105      4.176328      3.708981
  C     -10.614757      4.879888      4.710037
  C      -9.297648      4.571722      4.981155
  C      -8.639947      3.540873      4.264143
  C       0.325094      0.680596      4.197985
  C      -0.021398     -0.582003      4.926850
  C      -1.283171     -1.041310      5.018606
  C      -2.406565     -0.480271      4.266205
  N      -2.659764      0.856013      4.271890
  C      -3.599623      1.321102      3.367943
  N      -4.308768      0.604142      2.543061
  C      -4.172940     -0.753980      2.603521
  C      -4.984417     -1.564046      1.779342
  C      -4.858034     -2.938069      1.828797
  C      -3.907511     -3.539130      2.685712
  C      -3.088359     -2.766763      3.484636
  C      -3.215607     -1.353855      3.475700
  C      -3.380912      0.031204      7.244719
  C      -4.398268      0.634761      8.170797
  C      -5.740064      0.656317      8.025547
  C      -6.529358      0.059325      6.948238
  N      -5.964084     -0.878350      6.180154
  C      -6.722131     -1.436414      5.206601
  N      -7.988584     -1.194519      4.929805
  C      -8.595209     -0.234544      5.690035
  C      -9.946684      0.093003      5.420287
  C     -10.577810      1.081690      6.144084
  C      -9.883251      1.779957      7.158268
  C      -8.567951      1.476983      7.446320
  C      -7.892607      0.457534      6.729505
  H      -4.559232      5.092308      6.809890
  H      -4.635338      3.645896      7.824487
  H      -4.868803      2.377165      5.394323
  H      -6.767963      4.735834      5.874575
  H      -7.083382      0.678935      2.327166
  H     -11.243287      2.607773      2.221618
  H     -12.366515      4.436092      3.506472
  H     -11.114191      5.672242      5.269610
  H      -8.771661      5.118479      5.763864
  H       1.392462      0.708382      3.935090
  H      -0.249517      0.768406      3.261689
  H       0.771804     -1.087129      5.483220
  H      -1.479508     -1.954533      5.583545
  H      -3.750757      2.398801      3.351753
  H      -5.703941     -1.074214      1.122533
  H      -5.491380     -3.567115      1.201935
  H      -3.816725     -4.625781      2.709045
  H      -2.348012     -3.246477      4.123553
  H      -3.091695     -0.967754      7.629609
  H      -3.848561     -0.150799      6.272709
  H      -3.988294      1.142977      9.050226
  H      -6.307823      1.188263      8.789942
  H      -6.217808     -2.189415      4.592026
  H     -10.450111     -0.444221      4.615986
  H     -11.614169      1.342279      5.924509
  H     -10.391353      2.570995      7.711551
  H      -8.048596      2.041409      8.220223
  N      -1.933356      3.672906      4.359103
  N      -2.357781      4.289440      3.416146
  H      -1.815669      5.156149      3.195012
92
Coordinates from ORCA-job orca E -6254.673376220363
  N      -2.915203      3.791172      6.661849
  Mo     -1.822857      2.272232      5.754035
  N      -2.206423      0.870765      7.118107
  C      -1.285096      0.845072      8.248509
  C      -0.930331      2.275616      8.639995
  N      -0.491274      3.005125      7.414515
  C      -0.718810      4.470926      7.495354
  C      -2.211226      4.750219      7.490911
  C       0.940464      2.705747      7.105921
  C       1.097063      2.596988      5.598654
  N       0.002078      1.773507      5.114591
  H      -2.386394      5.791988      7.154789
  H      -2.615486      4.705735      8.525558
  H      -0.240446      4.912084      6.610629
  H      -0.231624      4.885708      8.393883
  H       2.074503      2.152755      5.353454
  H       1.072158      3.599130      5.127673
  H       1.184267      1.735279      7.556229
  H       1.587356      3.473423      7.559003
  H      -1.723485      0.327561      9.117276
  H      -0.369607      0.283080      7.972707
  H      -1.823350      2.775116      9.034511
  H      -0.135647      2.315946      9.403113
  C      -4.349521      4.001923      6.791273
  C      -5.218560      3.313811      5.795477
  C      -6.423772      3.778038      5.424200
  C      -7.298364      3.085200      4.476775
  N      -6.780814      2.050331      3.815295
  C      -7.561127      1.432868      2.902472
  N      -8.808237      1.725014      2.576393
  C      -9.378028      2.758473      3.262117
  C     -10.728931      3.093014      2.994555
  C     -11.341372      4.113487      3.689831
  C     -10.629769      4.840809      4.673613
  C      -9.310784      4.543111      4.947546
  C      -8.651645      3.498841      4.251434
  C       0.323800      0.653753      4.217304
  C      -0.027815     -0.608297      4.945140
  C      -1.289404     -1.069922      5.023490
  C      -2.405693     -0.502103      4.267046
  N      -2.662367      0.832967      4.292531
  C      -3.575567      1.314195      3.369992
  N      -4.259147      0.612083      2.511390
  C      -4.126310     -0.747188      2.553431
  C      -4.911959     -1.542672      1.690904
  C      -4.786595     -2.917406      1.720154
  C      -3.862335     -3.533442      2.594955
  C      -3.067071     -2.775031      3.430633
  C      -3.194506     -1.362334      3.442292
  C      -3.387755      0.029561      7.267329
  C      -4.396523      0.636349      8.201132
  C      -5.738727      0.671797      8.062737
  C      -6.537266      0.108296      6.974558
  N      -5.976833     -0.800323      6.169090
  C      -6.739433     -1.317683      5.176673
  N      -8.006316     -1.061756      4.913757
  C      -8.608623     -0.132194      5.714402
  C      -9.961175      0.206785      5.465101
  C     -10.588083      1.165533      6.231786
  C      -9.887953      1.821689      7.270049
  C      -8.571240      1.506960      7.538295
  C      -7.900547      0.516772      6.777536
  H      -4.569453      5.088118      6.774961
  H      -4.650889      3.656080      7.808695
  H      -4.882866      2.355110      5.393124
  H      -6.777665      4.723135      5.841754
  H      -7.091999      0.599347      2.373695
  H     -11.256894      2.514215      2.235662
  H     -12.383149      4.365416      3.484535
  H     -11.130441      5.643287      5.217406
  H      -8.784695      5.108391      5.716854
  H       1.392754      0.679094      3.960456
  H      -0.244872      0.740228      3.277259
  H       0.762306     -1.116803      5.502806
  H      -1.488754     -1.989759      5.576309
  H      -3.725146      2.392386      3.367768
  H      -5.610964     -1.041442      1.020737
  H      -5.400672     -3.535333      1.063790
  H      -3.772203     -4.620362      2.602595
  H      -2.346395     -3.265571      4.083569
  H      -3.098238     -0.969167      7.652440
  H      -3.862074     -0.154843      6.298686
  H      -3.977876      1.131203      9.084073
  H      -6.298373      1.193598      8.840100
  H      -6.237948     -2.044936      4.529782
  H     -10.469374     -0.297814      4.642872
  H     -11.625626      1.434618      6.028841
  H     -10.392650      2.589900      7.857483
  H      -8.047417      2.038780      8.332028
  N      -1.922143      3.652407      4.354228
  N      -2.329892      4.265560      3.402434
  H      -1.788397      5.135069      3.191220
92
Coordinates from ORCA-job orca E -6254.673598240612
  N      -2.907749      3.798245      6.665219
  Mo     -1.814998      2.282892      5.752887
  N      -2.199337      0.876628      7.112439
  C      -1.275947      0.846969      8.241468
  C      -0.919999      2.275700      8.638323
  N      -0.481200      3.010120      7.415751
  C      -0.710627      4.475164      7.501965
  C      -2.203461      4.752648      7.499702
  C       0.950009      2.712014      7.103481
  C       1.104752      2.604008      5.595644
  N       0.008638      1.781675      5.112400
  H      -2.379342      5.796457      7.170337
  H      -2.607115      4.701350      8.534275
  H      -0.233067      4.920388      6.618839
  H      -0.224144      4.887840      8.401913
  H       2.081700      2.159581      5.348708
  H       1.079638      3.606592      5.125627
  H       1.195677      1.741786      7.553290
  H       1.597571      3.479972      7.555192
  H      -1.712559      0.325645      9.108850
  H      -0.360655      0.286717      7.961471
  H      -1.812508      2.774095      9.035427
  H      -0.124884      2.312383      9.401230
  C      -4.341960      4.008082      6.796584
  C      -5.212434      3.322845      5.800130
  C      -6.416690      3.791400      5.430678
  C      -7.292438      3.106203      4.478606
  N      -6.774455      2.080176      3.803671
  C      -7.554110      1.475109      2.881892
  N      -8.800495      1.772479      2.557888
  C      -9.370789      2.796639      3.257006
  C     -10.720911      3.135974      2.991613
  C     -11.333605      4.147637      3.699413
  C     -10.622918      4.861333      4.693748
  C      -9.304606      4.558929      4.965768
  C      -8.645418      3.523072      4.257295
  C       0.325385      0.662875      4.212386
  C      -0.032751     -0.598164      4.938601
  C      -1.296967     -1.052124      5.021921
  C      -2.414637     -0.483410      4.267682
  N      -2.662234      0.853840      4.280369
  C      -3.587183      1.329729      3.366609
  N      -4.289458      0.621957      2.528128
  C      -4.164235     -0.737612      2.584363
  C      -4.970455     -1.538256      1.746039
  C      -4.853959     -2.913396      1.790383
  C      -3.918541     -3.524839      2.656394
  C      -3.104013     -2.761721      3.468950
  C      -3.221578     -1.348048      3.465153
  C      -3.379203      0.032727      7.257568
  C      -4.395251      0.638218      8.183953
  C      -5.737228      0.660775      8.040912
  C      -6.527411      0.073292      6.959138
  N      -5.959739     -0.850651      6.176384
  C      -6.716156     -1.394321      5.193372
  N      -7.983455     -1.151315      4.920691
  C      -8.592874     -0.206048      5.697165
  C      -9.945950      0.120802      5.435073
  C     -10.579892      1.094659      6.176490
  C      -9.886704      1.778220      7.201631
  C      -8.569823      1.475435      7.482444
  C      -7.891760      0.470853      6.747450
  H      -4.562402      5.094255      6.782814
  H      -4.642101      3.660027      7.813684
  H      -4.881193      2.363920      5.394266
  H      -6.768241      4.735863      5.851733
  H      -7.084563      0.648865      2.341920
  H     -11.248071      2.567913      2.224094
  H     -12.374836      4.403200      3.495811
  H     -11.123730      5.657121      5.247162
  H      -8.778991      5.113959      5.742839
  H       1.394646      0.682870      3.956153
  H      -0.242805      0.753902      3.272447
  H       0.754952     -1.109990      5.496632
  H      -1.498892     -1.968006      5.580502
  H      -3.730681      2.408744      3.354393
  H      -5.677745     -1.040541      1.081947
  H      -5.483609     -3.535163      1.152657
  H      -3.835355     -4.612170      2.675982
  H      -2.375242     -3.249639      4.114846
  H      -3.088823     -0.964544      7.645902
  H      -3.848079     -0.154752      6.286872
  H      -3.983146      1.145308      9.063044
  H      -6.303626      1.188940      8.808973
  H      -6.208837     -2.134163      4.565459
  H     -10.448935     -0.405293      4.623173
  H     -11.617855      1.354108      5.963439
  H     -10.397193      2.557595      7.769045
  H      -8.051456      2.027403      8.265939
  N      -1.908708      3.667398      4.357230
  N      -2.312962      4.282130      3.404797
  H      -1.762750      5.144912      3.188384
92
Coordinates from ORCA-job orca E -6254.673655877153
  N      -2.909458      3.794955      6.661947
  Mo     -1.808388      2.284917      5.752650
  N      -2.193753      0.874120      7.108020
  C      -1.269082      0.843016      8.235812
  C      -0.918166      2.271457      8.638597
  N      -0.479845      3.011564      7.419418
  C      -0.715992      4.475272      7.508607
  C      -2.209905      4.747021      7.503362
  C       0.952829      2.719198      7.108499
  C       1.110473      2.607296      5.600991
  N       0.017079      1.781338      5.118821
  H      -2.388102      5.792144      7.179435
  H      -2.616209      4.688738      8.536554
  H      -0.237814      4.924842      6.628009
  H      -0.234260      4.888456      8.410936
  H       2.088929      2.164444      5.357031
  H       1.083840      3.608696      5.128442
  H       1.202941      1.751730      7.561755
  H       1.596715      3.491534      7.557959
  H      -1.702853      0.316266      9.101348
  H      -0.351609      0.288054      7.952209
  H      -1.812783      2.765531      9.036375
  H      -0.124334      2.307680      9.402901
  C      -4.343904      4.002003      6.788788
  C      -5.211957      3.312331      5.793234
  C      -6.415682      3.781241      5.421387
  C      -7.293974      3.094509      4.472276
  N      -6.780984      2.063204      3.801290
  C      -7.563983      1.458191      2.882051
  N      -8.809021      1.760169      2.557136
  C      -9.374601      2.789088      3.253075
  C     -10.723381      3.133308      2.987236
  C     -11.331643      4.149275      3.692717
  C     -10.617692      4.862409      4.685093
  C      -9.300568      4.555153      4.957472
  C      -8.645902      3.514998      4.251216
  C       0.334362      0.665352      4.215641
  C      -0.031333     -0.597564      4.935067
  C      -1.297395     -1.047095      5.015415
  C      -2.413416     -0.473828      4.262415
  N      -2.653520      0.864830      4.272692
  C      -3.578475      1.343894      3.360508
  N      -4.286461      0.638618      2.524941
  C      -4.169505     -0.721653      2.584673
  C      -4.983513     -1.519630      1.751460
  C      -4.877134     -2.895461      1.801074
  C      -3.944487     -3.510272      2.667610
  C      -3.122203     -2.749900      3.475004
  C      -3.228886     -1.335487      3.465361
  C      -3.374174      0.031548      7.253361
  C      -4.390353      0.638935      8.178208
  C      -5.732528      0.660976      8.036228
  C      -6.524745      0.069252      6.958096
  N      -5.960656     -0.861267      6.180387
  C      -6.720402     -1.410418      5.202941
  N      -7.988258     -1.168228      4.932526
  C      -8.594442     -0.217285      5.704507
  C      -9.948099      0.108695      5.444610
  C     -10.578798      1.088501      6.180902
  C      -9.881592      1.779365      7.198360
  C      -8.564078      1.477485      7.477052
  C      -7.889288      0.466782      6.747395
  H      -4.566916      5.087678      6.770896
  H      -4.645749      3.657176      7.806579
  H      -4.883377      2.351383      5.389801
  H      -6.765427      4.728419      5.837977
  H      -7.099625      0.626389      2.346042
  H     -11.253203      2.565407      2.221432
  H     -12.371950      4.408489      3.488994
  H     -11.115024      5.661634      5.236693
  H      -8.772121      5.110111      5.732738
  H       1.405213      0.681960      3.965660
  H      -0.228191      0.762017      3.272753
  H       0.752890     -1.114506      5.493245
  H      -1.502350     -1.963328      5.572439
  H      -3.715994      2.423665      3.347346
  H      -5.688870     -1.019443      1.087151
  H      -5.513122     -3.515113      1.167606
  H      -3.869667     -4.598115      2.692034
  H      -2.396172     -3.240748      4.121706
  H      -3.084857     -0.965447      7.643320
  H      -3.842332     -0.157472      6.282547
  H      -3.977517      1.149306      9.055081
  H      -6.297617      1.192720      8.802713
  H      -6.216202     -2.156302      4.579689
  H     -10.454296     -0.422847      4.638266
  H     -11.617277      1.347114      5.969363
  H     -10.389571      2.563494      7.761454
  H      -8.042533      2.034667      8.254677
  N      -1.887548      3.673443      4.360568
  N      -2.277996      4.290086      3.403726
  H      -1.737920      5.164269      3.208538
92
Coordinates from ORCA-job orca E -6254.673724003618
  N      -2.905848      3.802586      6.651223
  Mo     -1.798747      2.293067      5.753995
  N      -2.186655      0.883206      7.112245
  C      -1.254501      0.850623      8.233899
  C      -0.905842      2.278499      8.640928
  N      -0.469201      3.023241      7.424221
  C      -0.715074      4.485040      7.512677
  C      -2.210600      4.749145      7.503491
  C       0.963435      2.735186      7.110280
  C       1.119198      2.605192      5.603410
  N       0.026580      1.772223      5.133063
  H      -2.390764      5.796949      7.189525
  H      -2.620236      4.679420      8.534683
  H      -0.236374      4.938055      6.634090
  H      -0.240526      4.903016      8.416780
  H       2.098422      2.161974      5.362811
  H       1.089321      3.601395      5.120098
  H       1.221379      1.775641      7.575774
  H       1.605507      3.516744      7.546164
  H      -1.680246      0.317761      9.099685
  H      -0.335815      0.302536      7.940744
  H      -1.801172      2.769479      9.041075
  H      -0.111968      2.313219      9.405360
  C      -4.340208      4.006596      6.775673
  C      -5.210189      3.303721      5.791332
  C      -6.410931      3.778029      5.414937
  C      -7.298875      3.085492      4.478845
  N      -6.799133      2.038327      3.822552
  C      -7.589557      1.431140      2.911103
  N      -8.830216      1.744859      2.580828
  C      -9.383514      2.788976      3.264031
  C     -10.727924      3.146279      2.993492
  C     -11.324298      4.177290      3.687268
  C     -10.602294      4.892907      4.671975
  C      -9.289013      4.573015      4.948507
  C      -8.646640      3.517395      4.254195
  C       0.337784      0.653840      4.230972
  C      -0.050407     -0.606319      4.943589
  C      -1.322162     -1.041497      5.016604
  C      -2.431725     -0.455568      4.264504
  N      -2.653438      0.886598      4.270879
  C      -3.568646      1.376018      3.354162
  N      -4.283720      0.679060      2.517993
  C      -4.189741     -0.682970      2.585500
  C      -5.014992     -1.471778      1.754841
  C      -4.933903     -2.849076      1.814107
  C      -4.015549     -3.474557      2.687986
  C      -3.181351     -2.723544      3.492132
  C      -3.261961     -1.307672      3.472302
  C      -3.365695      0.039899      7.259341
  C      -4.388232      0.648293      8.175900
  C      -5.730063      0.657575      8.030112
  C      -6.512624      0.048660      6.954391
  N      -5.935973     -0.881985      6.185935
  C      -6.686393     -1.446926      5.210234
  N      -7.956282     -1.222063      4.934953
  C      -8.575689     -0.272500      5.698074
  C      -9.932291      0.035463      5.432249
  C     -10.575784      1.014863      6.157861
  C      -9.888836      1.723846      7.169827
  C      -8.568609      1.439763      7.454121
  C      -7.880792      0.429491      6.735912
  H      -4.567251      5.091303      6.743693
  H      -4.640274      3.675109      7.798574
  H      -4.896027      2.332607      5.398778
  H      -6.750568      4.735832      5.815567
  H      -7.136594      0.585223      2.387693
  H     -11.264257      2.576036      2.233987
  H     -12.361495      4.446332      3.480437
  H     -11.090343      5.704067      5.214367
  H      -8.753835      5.130545      5.717357
  H       1.411599      0.655347      3.992947
  H      -0.213331      0.759633      3.282120
  H       0.723779     -1.136498      5.503265
  H      -1.536746     -1.958238      5.569258
  H      -3.690918      2.457656      3.338761
  H      -5.708754     -0.963719      1.084310
  H      -5.579276     -3.461403      1.183035
  H      -3.960912     -4.563374      2.721125
  H      -2.467011     -3.223656      4.144694
  H      -3.075832     -0.954489      7.655709
  H      -3.829043     -0.156761      6.287326
  H      -3.980884      1.168968      9.049354
  H      -6.301939      1.191121      8.790160
  H      -6.171423     -2.191333      4.593989
  H     -10.430843     -0.509118      4.629833
  H     -11.616765      1.259159      5.941639
  H     -10.407276      2.507524      7.723942
  H      -8.054612      2.009864      8.227327
  N      -1.840995      3.678845      4.358070
  N      -2.198625      4.291830      3.386545
  H      -1.637698      5.152847      3.190814
92
Coordinates from ORCA-job orca E -6254.673778251081
  N      -2.909996      3.797705      6.641291
  Mo     -1.793925      2.290864      5.754255
  N      -2.187565      0.879350      7.109706
  C      -1.253848      0.844981      8.229485
  C      -0.910726      2.273371      8.641284
  N      -0.473195      3.021465      7.426736
  C      -0.724075      4.482674      7.514836
  C      -2.220305      4.743080      7.499535
  C       0.961728      2.737186      7.118415
  C       1.123870      2.596906      5.612942
  N       0.033337      1.760485      5.145091
  H      -2.401429      5.791570      7.188403
  H      -2.634393      4.669064      8.528698
  H      -0.243111      4.937264      6.638278
  H      -0.254731      4.902211      8.420928
  H       2.104298      2.152192      5.379981
  H       1.095993      3.590070      5.122986
  H       1.222122      1.781935      7.591206
  H       1.599258      3.524199      7.550903
  H      -1.676162      0.306824      9.093649
  H      -0.332889      0.302724      7.932499
  H      -1.808710      2.760453      9.040295
  H      -0.118948      2.309243      9.407817
  C      -4.344576      4.001443      6.755798
  C      -5.210579      3.289288      5.774094
  C      -6.407778      3.765428      5.388867
  C      -7.294223      3.066324      4.456665
  N      -6.788498      2.023174      3.798734
  C      -7.576630      1.411285      2.888651
  N      -8.820987      1.714644      2.563182
  C      -9.381338      2.751992      3.250984
  C     -10.730647      3.095987      2.987900
  C     -11.334153      4.119309      3.686960
  C     -10.614524      4.840485      4.669320
  C      -9.296309      4.534232      4.937895
  C      -8.646537      3.486953      4.237811
  C       0.344718      0.642803      4.242924
  C      -0.054779     -0.616936      4.949757
  C      -1.328817     -1.045727      5.016248
  C      -2.432698     -0.452836      4.261613
  N      -2.645821      0.890819      4.267922
  C      -3.549288      1.387514      3.343249
  N      -4.258956      0.696906      2.497490
  C      -4.174818     -0.665983      2.564289
  C      -4.993942     -1.448254      1.721501
  C      -4.922650     -2.826190      1.779193
  C      -4.020394     -3.459264      2.664121
  C      -3.191542     -2.715005      3.480040
  C      -3.261759     -1.298443      3.460915
  C      -3.369729      0.041659      7.259604
  C      -4.385832      0.652611      8.181839
  C      -5.728442      0.669186      8.043518
  C      -6.520415      0.071545      6.968646
  N      -5.950550     -0.850392      6.184922
  C      -6.708627     -1.402095      5.207748
  N      -7.980488     -1.173070      4.945050
  C      -8.593079     -0.231584      5.723624
  C      -9.951096      0.081364      5.471257
  C     -10.586980      1.055112      6.211061
  C      -9.890983      1.752679      7.224840
  C      -8.569496      1.462494      7.496983
  C      -7.889270      0.457802      6.763842
  H      -4.572519      5.085708      6.712880
  H      -4.650482      3.679644      7.780136
  H      -4.900294      2.312784      5.393119
  H      -6.745939      4.727851      5.779409
  H      -7.119424      0.569457      2.362658
  H     -11.265077      2.521424      2.230313
  H     -12.375233      4.377740      3.486245
  H     -11.108419      5.644888      5.216450
  H      -8.763304      5.094891      5.705928
  H       1.420356      0.638495      4.013095
  H      -0.198481      0.753352      3.289751
  H       0.713931     -1.153790      5.510589
  H      -1.548945     -1.963854      5.564369
  H      -3.665407      2.469850      3.330533
  H      -5.675137     -0.934774      1.042289
  H      -5.563602     -3.433071      1.138447
  H      -3.974079     -4.548471      2.696926
  H      -2.489727     -3.221032      4.141688
  H      -3.083188     -0.954580      7.654011
  H      -3.837190     -0.152361      6.288941
  H      -3.971534      1.166888      9.055834
  H      -6.293158      1.200755      8.810282
  H      -6.197443     -2.135981      4.575882
  H     -10.456612     -0.453806      4.666885
  H     -11.629006      1.303724      6.004876
  H     -10.403549      2.532106      7.790318
  H      -8.048421      2.023978      8.271789
  N      -1.806433      3.679617      4.361564
  N      -2.135857      4.296895      3.383343
  H      -1.577647      5.164995      3.213286
92
Coordinates from ORCA-job orca E -6254.673815469218
  N      -2.908775      3.801824      6.633797
  Mo     -1.794390      2.291112      5.754826
  N      -2.190734      0.884028      7.114383
  C      -1.256210      0.851057      8.233553
  C      -0.913048      2.280040      8.643777
  N      -0.474294      3.026325      7.428323
  C      -0.725933      4.487668      7.513253
  C      -2.222268      4.746960      7.494782
  C       0.961020      2.741932      7.121482
  C       1.123641      2.596692      5.616290
  N       0.034406      1.757154      5.151160
  H      -2.403947      5.795686      7.184956
  H      -2.638576      4.670723      8.522877
  H      -0.243704      4.940688      6.636595
  H      -0.258452      4.909459      8.419251
  H       2.104868      2.153132      5.384498
  H       1.093830      3.588348      5.123432
  H       1.221844      1.788319      7.597326
  H       1.597782      3.530757      7.551733
  H      -1.676909      0.312585      9.098304
  H      -0.334904      0.310099      7.935392
  H      -1.811360      2.767629      9.041454
  H      -0.121914      2.317115      9.410888
  C      -4.344351      4.000106      6.748790
  C      -5.209743      3.279217      5.772483
  C      -6.405294      3.755702      5.381965
  C      -7.298812      3.051785      4.459885
  N      -6.804097      1.996336      3.813052
  C      -7.600972      1.380695      2.912745
  N      -8.842662      1.692876      2.585432
  C      -9.391558      2.743537      3.261890
  C     -10.737730      3.098179      2.996876
  C     -11.329601      4.135612      3.684968
  C     -10.601182      4.860429      4.658097
  C      -9.285758      4.543782      4.928275
  C      -8.647773      3.482080      4.239160
  C       0.347285      0.638120      4.251082
  C      -0.057237     -0.621590      4.955354
  C      -1.331810     -1.049899      5.015944
  C      -2.432491     -0.454074      4.259243
  N      -2.646674      0.889236      4.271649
  C      -3.543544      1.390876      3.343405
  N      -4.246591      0.704627      2.488549
  C      -4.162935     -0.658807      2.549416
  C      -4.975222     -1.437349      1.696577
  C      -4.904734     -2.815586      1.748578
  C      -4.010146     -3.452949      2.638173
  C      -3.187809     -2.712431      3.463990
  C      -3.256952     -1.295842      3.450037
  C      -3.372842      0.045844      7.262801
  C      -4.389497      0.653338      8.186741
  C      -5.732357      0.667595      8.049473
  C      -6.524820      0.069415      6.975150
  N      -5.955967     -0.852908      6.191075
  C      -6.715738     -1.405809      5.215790
  N      -7.988484     -1.178513      4.956141
  C      -8.599721     -0.235844      5.734274
  C      -9.958278      0.076389      5.483816
  C     -10.592863      1.051198      6.223308
  C      -9.895185      1.750137      7.234981
  C      -8.573149      1.460670      7.505145
  C      -7.894136      0.455068      6.772227
  H      -4.577080      5.083080      6.700667
  H      -4.647293      3.682067      7.775236
  H      -4.901819      2.297423      5.403072
  H      -6.737950      4.724230      5.762012
  H      -7.153340      0.528789      2.394810
  H     -11.279192      2.520377      2.246781
  H     -12.368205      4.402575      3.482588
  H     -11.086036      5.675929      5.196832
  H      -8.745917      5.107199      5.689481
  H       1.424026      0.631676      4.026414
  H      -0.190673      0.749922      3.294978
  H       0.708990     -1.161449      5.516701
  H      -1.553884     -1.969912      5.560028
  H      -3.659790      2.473367      3.336334
  H      -5.650663     -0.920844      1.013943
  H      -5.540406     -3.419317      1.099639
  H      -3.964742     -4.542307      2.666984
  H      -2.492134     -3.221456      4.129704
  H      -3.086351     -0.951637      7.654058
  H      -3.840117     -0.145070      6.291251
  H      -3.975725      1.167090      9.061274
  H      -6.297299      1.198221      8.816805
  H      -6.205824     -2.140523      4.583829
  H     -10.465177     -0.460011      4.681138
  H     -11.635261      1.299453      6.018589
  H     -10.406931      2.530154      7.800363
  H      -8.050598      2.023513      8.278039
  N      -1.796012      3.673265      4.355482
  N      -2.114922      4.285140      3.370363
  H      -1.557956      5.154878      3.203852
92
Coordinates from ORCA-job orca E -6254.673864867887
  N      -2.906099      3.805332      6.627759
  Mo     -1.790462      2.292250      5.758375
  N      -2.191089      0.888937      7.119805
  C      -1.256552      0.857880      8.238894
  C      -0.914183      2.288236      8.646817
  N      -0.473647      3.031183      7.429288
  C      -0.724929      4.493362      7.509186
  C      -2.221452      4.752940      7.487644
  C       0.962634      2.745088      7.125880
  C       1.128130      2.589211      5.621619
  N       0.038056      1.748801      5.159794
  H      -2.403468      5.800887      7.175513
  H      -2.639264      4.678519      8.515270
  H      -0.241645      4.942663      6.631185
  H      -0.257867      4.917928      8.414026
  H       2.109001      2.141815      5.395639
  H       1.102036      3.577735      5.122129
  H       1.222723      1.794434      7.607910
  H       1.598172      3.536682      7.552548
  H      -1.675943      0.319206      9.104149
  H      -0.334468      0.318332      7.940546
  H      -1.813393      2.776578      9.041505
  H      -0.124308      2.328003      9.415014
  C      -4.342647      4.002831      6.739804
  C      -5.209168      3.271340      5.771175
  C      -6.401152      3.749953      5.372458
  C      -7.299895      3.038825      4.461032
  N      -6.810683      1.975106      3.823626
  C      -7.611939      1.355083      2.930089
  N      -8.852666      1.669897      2.601679
  C      -9.396299      2.728541      3.269843
  C     -10.741474      3.086381      3.004148
  C     -11.327874      4.132033      3.684450
  C     -10.594884      4.861929      4.650327
  C      -9.280238      4.542319      4.920830
  C      -8.647721      3.472340      4.239410
  C       0.348488      0.629416      4.259380
  C      -0.067267     -0.629777      4.958541
  C      -1.344211     -1.052019      5.013935
  C      -2.440053     -0.448039      4.256367
  N      -2.647357      0.895873      4.272991
  C      -3.535851      1.406619      3.341682
  N      -4.238245      0.727763      2.480579
  C      -4.164215     -0.636405      2.538728
  C      -4.978530     -1.407342      1.680927
  C      -4.919455     -2.786134      1.730981
  C      -4.033945     -3.432251      2.623310
  C      -3.208992     -2.699561      3.453441
  C      -3.267033     -1.282420      3.441875
  C      -3.373647      0.052027      7.267520
  C      -4.390347      0.658218      8.192233
  C      -5.733226      0.668800      8.055389
  C      -6.523301      0.065638      6.982354
  N      -5.950815     -0.856627      6.200892
  C      -6.708384     -1.415548      5.227405
  N      -7.982315     -1.194577      4.967880
  C      -8.596720     -0.250595      5.742044
  C      -9.955738      0.057436      5.488680
  C     -10.593031      1.034644      6.222699
  C      -9.897839      1.739589      7.231915
  C      -8.575525      1.454061      7.505024
  C      -7.893655      0.446576      6.777515
  H      -4.576432      5.085062      6.681653
  H      -4.645461      3.694117      7.769169
  H      -4.905357      2.281802      5.420315
  H      -6.726921      4.726510      5.737583
  H      -7.169935      0.496104      2.419065
  H     -11.286643      2.504331      2.260049
  H     -12.365642      4.401698      3.481378
  H     -11.075544      5.683763      5.183161
  H      -8.736970      5.109390      5.676857
  H       1.426284      0.616938      4.040035
  H      -0.183445      0.746543      3.300337
  H       0.694368     -1.176455      5.519578
  H      -1.572006     -1.972808      5.554207
  H      -3.644800      2.489940      3.338635
  H      -5.647217     -0.884499      0.996430
  H      -5.556970     -3.383538      1.078002
  H      -3.997715     -4.521984      2.650692
  H      -2.520530     -3.214967      4.121716
  H      -3.088432     -0.946585      7.656899
  H      -3.840906     -0.136260      6.295501
  H      -3.977447      1.173793      9.066087
  H      -6.299896      1.199085      8.821733
  H      -6.195304     -2.149132      4.596513
  H     -10.460375     -0.483635      4.687735
  H     -11.635611      1.280093      6.015518
  H     -10.411610      2.521321      7.793060
  H      -8.055114      2.022230      8.275473
  N      -1.769318      3.671442      4.356444
  N      -2.065970      4.283973      3.365139
  H      -1.500954      5.150176      3.207501
92
Coordinates from ORCA-job orca E -6254.673967510264
  N      -2.897092      3.817795      6.616397
  Mo     -1.784944      2.298658      5.762508
  N      -2.197326      0.902271      7.125736
  C      -1.266148      0.871277      8.247335
  C      -0.921313      2.302467      8.651925
  N      -0.473805      3.039017      7.431991
  C      -0.719916      4.503362      7.505473
  C      -2.215994      4.767435      7.476788
  C       0.963794      2.746266      7.136155
  C       1.135940      2.578270      5.633227
  N       0.043726      1.740385      5.172119
  H      -2.396022      5.814746      7.161894
  H      -2.638089      4.695150      8.502815
  H      -0.232243      4.946125      6.626596
  H      -0.253250      4.929293      8.409689
  H       2.115656      2.123947      5.416057
  H       1.118010      3.563484      5.126792
  H       1.218061      1.797560      7.625008
  H       1.599108      3.538461      7.561568
  H      -1.687851      0.334032      9.112306
  H      -0.343990      0.330359      7.951699
  H      -1.821168      2.794848      9.040077
  H      -0.134527      2.344291      9.423005
  C      -4.335777      4.007404      6.727545
  C      -5.201659      3.254781      5.772651
  C      -6.384865      3.736937      5.353470
  C      -7.292479      3.010776      4.463240
  N      -6.813793      1.927877      3.850860
  C      -7.622502      1.295540      2.972581
  N      -8.860741      1.614292      2.638806
  C      -9.394778      2.691267      3.285088
  C     -10.737784      3.053925      3.015184
  C     -11.314232      4.118118      3.674970
  C     -10.573349      4.861933      4.624079
  C      -9.260547      4.537763      4.898173
  C      -8.637910      3.449386      4.236920
  C       0.349041      0.620032      4.271537
  C      -0.088548     -0.637566      4.960888
  C      -1.369775     -1.048372      5.004789
  C      -2.455924     -0.429553      4.244577
  N      -2.651075      0.915450      4.268122
  C      -3.526735      1.440926      3.332648
  N      -4.229114      0.774325      2.462258
  C      -4.170213     -0.590737      2.514842
  C      -4.988233     -1.348776      1.649110
  C      -4.946795     -2.728279      1.694390
  C      -4.073864     -3.388908      2.588493
  C      -3.244188     -2.669344      3.425292
  C      -3.285996     -1.251562      3.420202
  C      -3.381076      0.067186      7.267848
  C      -4.395069      0.664695      8.201366
  C      -5.738572      0.665778      8.071042
  C      -6.527235      0.053226      7.002622
  N      -5.951548     -0.872474      6.227749
  C      -6.708097     -1.443489      5.260562
  N      -7.984196     -1.231932      5.003155
  C      -8.600602     -0.281292      5.767817
  C      -9.959744      0.022618      5.509848
  C     -10.597374      1.009823      6.230239
  C      -9.902789      1.727757      7.230686
  C      -8.580816      1.445444      7.509056
  C      -7.898462      0.428999      6.794861
  H      -4.576278      5.087059      6.654574
  H      -4.634270      3.710416      7.761672
  H      -4.902962      2.249754      5.464189
  H      -6.696015      4.730144      5.684985
  H      -7.190873      0.419791      2.481458
  H     -11.289432      2.460500      2.284971
  H     -12.350220      4.391908      3.468372
  H     -11.046378      5.698190      5.141054
  H      -8.711271      5.115070      5.641994
  H       1.428569      0.595688      4.061786
  H      -0.171632      0.747270      3.307213
  H       0.663423     -1.196591      5.522903
  H      -1.609284     -1.970105      5.538177
  H      -3.626454      2.525115      3.337691
  H      -5.646784     -0.815281      0.962861
  H      -5.587763     -3.315004      1.035121
  H      -4.051077     -4.479097      2.611483
  H      -2.565136     -3.195377      4.094905
  H      -3.098182     -0.937013      7.644534
  H      -3.850439     -0.106819      6.294399
  H      -3.981518      1.181753      9.073931
  H      -6.306710      1.192283      8.839012
  H      -6.192049     -2.177852      4.632686
  H     -10.463193     -0.528563      4.715110
  H     -11.639581      1.253218      6.018741
  H     -10.416604      2.517075      7.781101
  H      -8.061239      2.024351      8.272084
  N      -1.721674      3.671498      4.355766
  N      -1.976422      4.284874      3.354010
  H      -1.389496      5.138671      3.208606
92
Coordinates from ORCA-job orca E -6254.674045720610
  N      -2.889179      3.828911      6.603434
  Mo     -1.778835      2.304967      5.764021
  N      -2.204284      0.915197      7.128523
  C      -1.277819      0.884183      8.254025
  C      -0.929792      2.315874      8.654748
  N      -0.474211      3.045984      7.433293
  C      -0.715451      4.512171      7.500385
  C      -2.210950      4.780823      7.463610
  C       0.964368      2.746767      7.145733
  C       1.144170      2.568489      5.644458
  N       0.050544      1.733676      5.182873
  H      -2.387752      5.827410      7.144888
  H      -2.637707      4.712034      8.487934
  H      -0.222368      4.949088      6.621603
  H      -0.250589      4.939434      8.404785
  H       2.122840      2.107727      5.436090
  H       1.134404      3.550841      5.132092
  H       1.212666      1.800014      7.641367
  H       1.599703      3.539344      7.570167
  H      -1.704612      0.350782      9.118856
  H      -0.356162      0.339209      7.964089
  H      -1.830072      2.813062      9.035741
  H      -0.146484      2.358954      9.429211
  C      -4.329162      4.009233      6.716000
  C      -5.193018      3.236493      5.774396
  C      -6.367593      3.721058      5.334769
  C      -7.284471      2.982623      4.464244
  N      -6.817372      1.883293      3.872588
  C      -7.633395      1.244223      3.005670
  N      -8.868040      1.570161      2.666177
  C      -9.391711      2.662294      3.295265
  C     -10.731843      3.032455      3.021622
  C     -11.297812      4.111872      3.665645
  C     -10.548873      4.864013      4.601778
  C      -9.238260      4.533107      4.878385
  C      -8.626476      3.429058      4.233193
  C       0.350179      0.613050      4.281370
  C      -0.106947     -0.642880      4.961470
  C      -1.391855     -1.042864      4.994841
  C      -2.469176     -0.410410      4.233057
  N      -2.652402      0.935790      4.263327
  C      -3.518026      1.474586      3.325898
  N      -4.222623      0.819408      2.448897
  C      -4.178545     -0.546479      2.496586
  C      -5.003107     -1.292267      1.626503
  C      -4.977771     -2.672319      1.667346
  C      -4.113273     -3.346041      2.559846
  C      -3.276923     -2.638723      3.400451
  C      -3.303927     -1.220647      3.401509
  C      -3.389528      0.081956      7.265808
  C      -4.399782      0.672346      8.208290
  C      -5.743962      0.661820      8.087185
  C      -6.531459      0.036416      7.025657
  N      -5.952122     -0.894941      6.260581
  C      -6.706789     -1.479491      5.300006
  N      -7.984409     -1.276772      5.042319
  C      -8.603476     -0.318196      5.795061
  C      -9.962468     -0.018783      5.531170
  C     -10.600512      0.980458      6.234554
  C      -9.906984      1.713962      7.224410
  C      -8.585826      1.434724      7.510023
  C      -7.903048      0.407141      6.812549
  H      -4.577678      5.086003      6.630005
  H      -4.622136      3.721931      7.754537
  H      -4.899085      2.217813      5.508061
  H      -6.663967      4.729145      5.633453
  H      -7.212264      0.354737      2.530401
  H     -11.290035      2.432203      2.302036
  H     -12.331780      4.391329      3.456534
  H     -11.013810      5.712200      5.106497
  H      -8.682490      5.116697      5.612447
  H       1.431002      0.576929      4.079813
  H      -0.160750      0.749809      3.312831
  H       0.635739     -1.212715      5.525057
  H      -1.642329     -1.965308      5.521924
  H      -3.607574      2.559593      3.337015
  H      -5.654040     -0.748920      0.940625
  H      -5.624341     -3.249275      1.004918
  H      -4.102342     -4.436500      2.578362
  H      -2.604086     -3.174606      4.068546
  H      -3.108933     -0.927504      7.630019
  H      -3.861422     -0.078857      6.291269
  H      -3.984339      1.194304      9.076869
  H      -6.312965      1.185607      8.856477
  H      -6.187273     -2.216351      4.677719
  H     -10.464553     -0.581876      4.743971
  H     -11.642108      1.221487      6.017322
  H     -10.420832      2.512795      7.760952
  H      -8.067152      2.025410      8.264650
  N      -1.676734      3.671969      4.354310
  N      -1.893025      4.286358      3.344763
  H      -1.296082      5.136317      3.218364
92
Coordinates from ORCA-job orca E -6254.674149078131
  N      -2.880230      3.839735      6.590499
  Mo     -1.769870      2.312101      5.762486
  N      -2.213544      0.926535      7.123930
  C      -1.297484      0.893495      8.258442
  C      -0.944207      2.324521      8.657274
  N      -0.475171      3.048486      7.436966
  C      -0.708908      4.516830      7.498542
  C      -2.203216      4.793868      7.449487
  C       0.964088      2.739875      7.161343
  C       1.156161      2.557040      5.661827
  N       0.060598      1.729987      5.191992
  H      -2.372424      5.839466      7.123602
  H      -2.637167      4.732998      8.471197
  H      -0.206547      4.948264      6.622340
  H      -0.247984      4.943209      8.405311
  H       2.133126      2.087897      5.464068
  H       1.159411      3.538380      5.147241
  H       1.202127      1.792671      7.661133
  H       1.600745      3.529328      7.589611
  H      -1.736847      0.367156      9.121339
  H      -0.377302      0.339391      7.981248
  H      -1.844694      2.828542      9.028610
  H      -0.166766      2.365857      9.437721
  C      -4.321378      4.012744      6.704067
  C      -5.181188      3.225031      5.770478
  C      -6.348478      3.707236      5.310056
  C      -7.271840      2.954082      4.458931
  N      -6.815781      1.835594      3.895214
  C      -7.638942      1.183518      3.044444
  N      -8.870958      1.512212      2.698773
  C      -9.385148      2.622013      3.304398
  C     -10.724096      2.994236      3.028090
  C     -11.281210      4.090211      3.651653
  C     -10.524127      4.857563      4.568692
  C      -9.214045      4.525342      4.846361
  C      -8.611477      3.404442      4.221977
  C       0.355567      0.610296      4.288173
  C      -0.120180     -0.644443      4.958213
  C      -1.408625     -1.033542      4.979490
  C      -2.475754     -0.386987      4.214896
  N      -2.646087      0.960516      4.251745
  C      -3.503139      1.512817      3.314032
  N      -4.211731      0.869414      2.431763
  C      -4.181366     -0.497285      2.472786
  C      -5.013144     -1.230379      1.598924
  C      -5.001513     -2.610911      1.633184
  C      -4.142726     -3.297567      2.521294
  C      -3.299908     -2.602720      3.365875
  C      -3.314513     -1.184636      3.375313
  C      -3.401569      0.095560      7.254688
  C      -4.405586      0.678873      8.208952
  C      -5.750896      0.657014      8.103618
  C      -6.543347      0.019126      7.053281
  N      -5.968328     -0.925697      6.301845
  C      -6.727443     -1.523320      5.352672
  N      -8.005733     -1.322186      5.096478
  C      -8.620062     -0.350065      5.835680
  C      -9.978644     -0.049982      5.570656
  C     -10.609937      0.965770      6.256405
  C      -9.910457      1.714413      7.230676
  C      -8.590256      1.433215      7.519142
  C      -7.914304      0.390030      6.838524
  H      -4.576641      5.087221      6.609909
  H      -4.610630      3.730402      7.745097
  H      -4.889746      2.196926      5.541154
  H      -6.634691      4.726767      5.578246
  H      -7.227673      0.277896      2.591585
  H     -11.288907      2.381911      2.324010
  H     -12.314643      4.370786      3.441410
  H     -10.982306      5.718543      5.057671
  H      -8.651586      5.120747      5.565708
  H       1.437528      0.563205      4.094679
  H      -0.146127      0.756646      3.316121
  H       0.612530     -1.223413      5.525588
  H      -1.671757     -1.956046      5.500348
  H      -3.580980      2.598699      3.330280
  H      -5.658134     -0.676995      0.915443
  H      -5.654119     -3.178189      0.968311
  H      -4.141473     -4.388181      2.533112
  H      -2.631173     -3.148294      4.030310
  H      -3.123591     -0.919715      7.604162
  H      -3.876973     -0.050915      6.279385
  H      -3.984708      1.207124      9.070887
  H      -6.316433      1.179355      8.876552
  H      -6.211298     -2.270571      4.740087
  H     -10.485254     -0.625258      4.795248
  H     -11.650800      1.208054      6.037029
  H     -10.418673      2.526420      7.752645
  H      -8.066801      2.034602      8.261979
  N      -1.633634      3.677287      4.354271
  N      -1.817791      4.296082      3.341535
  H      -1.206803      5.138122      3.229707
92
Coordinates from ORCA-job orca E -6254.674316598863
  N      -2.865934      3.855845      6.578063
  Mo     -1.758503      2.320282      5.760562
  N      -2.227532      0.942101      7.120084
  C      -1.324718      0.906539      8.266422
  C      -0.958311      2.335645      8.659403
  N      -0.470734      3.047861      7.440020
  C      -0.690577      4.519042      7.492295
  C      -2.182146      4.812390      7.429575
  C       0.966615      2.721221      7.176956
  C       1.171374      2.531483      5.679891
  N       0.069179      1.719552      5.200564
  H      -2.335800      5.856109      7.090039
  H      -2.623118      4.769255      8.449000
  H      -0.175573      4.941382      6.619100
  H      -0.233495      4.944640      8.401445
  H       2.143408      2.047178      5.494174
  H       1.195086      3.511154      5.162435
  H       1.188945      1.773463      7.682966
  H       1.609964      3.504313      7.607304
  H      -1.784177      0.396244      9.128596
  H      -0.410247      0.333379      8.009573
  H      -1.855962      2.853132      9.018782
  H      -0.187360      2.371859      9.446631
  C      -4.306300      4.028923      6.696433
  C      -5.164397      3.230131      5.771542
  C      -6.325537      3.704820      5.289296
  C      -7.250624      2.930213      4.459279
  N      -6.801062      1.790390      3.934501
  C      -7.625565      1.117338      3.101352
  N      -8.854274      1.442587      2.741825
  C      -9.364442      2.572101      3.313911
  C     -10.702476      2.939770      3.027727
  C     -11.256756      4.053877      3.621166
  C     -10.497063      4.845233      4.515334
  C      -9.186973      4.518789      4.799936
  C      -8.587969      3.379091      4.207228
  C       0.350821      0.599112      4.294062
  C      -0.149338     -0.650866      4.955643
  C      -1.442899     -1.022416      4.962643
  C      -2.495559     -0.356866      4.194082
  N      -2.648961      0.992466      4.241843
  C      -3.495497      1.563150      3.304995
  N      -4.207520      0.936851      2.413514
  C      -4.191216     -0.430822      2.439381
  C      -5.025813     -1.145528      1.553381
  C      -5.026392     -2.526710      1.571991
  C      -4.176557     -3.230981      2.454787
  C      -3.332086     -2.553728      3.312055
  C      -3.335626     -1.136021      3.338886
  C      -3.419189      0.114339      7.249191
  C      -4.414943      0.698164      8.212791
  C      -5.761129      0.660375      8.129680
  C      -6.558291     -0.002578      7.098723
  N      -5.984922     -0.967686      6.372711
  C      -6.746089     -1.588081      5.439651
  N      -8.024028     -1.390698      5.178389
  C      -8.636611     -0.399899      5.893862
  C      -9.994987     -0.103991      5.623938
  C     -10.622350      0.932126      6.282415
  C      -9.919771      1.705217      7.235268
  C      -8.600392      1.426949      7.530580
  C      -7.928616      0.364241      6.876564
  H      -4.564111      5.102202      6.594861
  H      -4.591353      3.752160      7.740190
  H      -4.878487      2.194374      5.575182
  H      -6.605876      4.734117      5.524391
  H      -7.218702      0.194448      2.680435
  H     -11.269489      2.309084      2.341867
  H     -12.290264      4.329850      3.405272
  H     -10.953196      5.720214      4.980784
  H      -8.621671      5.133516      5.500577
  H       1.432878      0.533860      4.105769
  H      -0.143935      0.757098      3.320310
  H       0.569260     -1.240678      5.529851
  H      -1.724794     -1.943440      5.476575
  H      -3.561874      2.649528      3.331725
  H      -5.661293     -0.577975      0.872666
  H      -5.681617     -3.080754      0.898583
  H      -4.183198     -4.321663      2.452022
  H      -2.669168     -3.112838      3.971220
  H      -3.143475     -0.904315      7.589835
  H      -3.898613     -0.025786      6.274355
  H      -3.986261      1.243495      9.059839
  H      -6.321960      1.187382      8.902982
  H      -6.231108     -2.352009      4.847185
  H     -10.504557     -0.698820      4.865356
  H     -11.662876      1.171190      6.057939
  H     -10.424715      2.533386      7.734568
  H      -8.073806      2.044573      8.257788
  N      -1.590398      3.683358      4.354633
  N      -1.748497      4.308028      3.341490
  H      -1.133572      5.149364      3.247432
92
Coordinates from ORCA-job orca E -6254.674436558480
  N      -2.857039      3.866337      6.559011
  Mo     -1.746052      2.325116      5.758407
  N      -2.237042      0.953975      7.118549
  C      -1.340368      0.916717      8.270730
  C      -0.966718      2.344510      8.661448
  N      -0.465006      3.050602      7.444842
  C      -0.681154      4.522567      7.487536
  C      -2.171278      4.823043      7.409745
  C       0.971334      2.714871      7.191911
  C       1.185878      2.510123      5.698065
  N       0.080557      1.704294      5.217633
  H      -2.313841      5.866222      7.063397
  H      -2.620555      4.789010      8.425702
  H      -0.155067      4.939780      6.618629
  H      -0.233413      4.952160      8.399659
  H       2.155270      2.015970      5.524271
  H       1.222270      3.485227      5.172711
  H       1.187226      1.772066      7.709858
  H       1.617513      3.499071      7.616213
  H      -1.810610      0.415717      9.132683
  H      -0.429372      0.333465      8.024606
  H      -1.863421      2.869458      9.012140
  H      -0.201962      2.376795      9.454967
  C      -4.295961      4.039411      6.678381
  C      -5.153030      3.224332      5.768412
  C      -6.308980      3.693019      5.267900
  C      -7.239198      2.899127      4.461772
  N      -6.802162      1.736377      3.977891
  C      -7.633283      1.044654      3.166416
  N      -8.857509      1.371165      2.793627
  C      -9.356896      2.523338      3.328931
  C     -10.692344      2.892495      3.033153
  C     -11.237246      4.028310      3.593380
  C     -10.470018      4.840799      4.461709
  C      -9.161642      4.513575      4.753531
  C      -8.572606      3.351600      4.195222
  C       0.353535      0.584263      4.308456
  C      -0.172080     -0.662009      4.957595
  C      -1.470038     -1.017340      4.947208
  C      -2.508372     -0.333426      4.175645
  N      -2.646340      1.017269      4.234656
  C      -3.480357      1.606047      3.297306
  N      -4.192302      0.996943      2.394246
  C      -4.190780     -0.371632      2.406408
  C      -5.022966     -1.069008      1.504790
  C      -5.035881     -2.450585      1.508650
  C      -4.201724     -3.171685      2.392494
  C      -3.360091     -2.511301      3.265649
  C      -3.350404     -1.094107      3.306473
  C      -3.431533      0.129373      7.247774
  C      -4.424016      0.716726      8.212707
  C      -5.770629      0.667957      8.145124
  C      -6.572264     -0.012009      7.128435
  N      -6.000582     -0.987298      6.414709
  C      -6.766160     -1.621758      5.494215
  N      -8.045568     -1.430087      5.236411
  C      -8.656712     -0.431330      5.941747
  C     -10.017269     -0.141813      5.676577
  C     -10.641887      0.903311      6.323316
  C      -9.934873      1.692057      7.260115
  C      -8.613432      1.419664      7.551534
  C      -7.944340      0.348488      6.908516
  H      -4.556991      5.110546      6.561356
  H      -4.579276      3.777430      7.726568
  H      -4.877356      2.180370      5.597387
  H      -6.583957      4.730185      5.472929
  H      -7.237023      0.102639      2.779301
  H     -11.265480      2.245453      2.367929
  H     -12.269292      4.304963      3.371474
  H     -10.919086      5.732502      4.901570
  H      -8.590024      5.145035      5.433818
  H       1.436491      0.501248      4.131756
  H      -0.128417      0.754670      3.330361
  H       0.531471     -1.264671      5.536971
  H      -1.768706     -1.938751      5.451108
  H      -3.534876      2.692806      3.335071
  H      -5.645277     -0.488364      0.823093
  H      -5.689239     -2.991728      0.823066
  H      -4.218009     -4.262190      2.378172
  H      -2.709175     -3.083321      3.925688
  H      -3.158275     -0.890266      7.586917
  H      -3.910938     -0.011934      6.272382
  H      -3.990364      1.276027      9.047953
  H      -6.327208      1.200334      8.917853
  H      -6.253153     -2.394009      4.911047
  H     -10.531305     -0.748651      4.930604
  H     -11.684437      1.136741      6.102245
  H     -10.438330      2.526883      7.749703
  H      -8.082120      2.047112      8.266870
  N      -1.539059      3.685070      4.355865
  N      -1.666808      4.312904      3.340922
  H      -1.050731      5.155359      3.266343
92
Coordinates from ORCA-job orca E -6254.674412546775
  N      -2.844567      3.880497      6.553553
  Mo     -1.737019      2.328639      5.757749
  N      -2.246253      0.966265      7.123375
  C      -1.353010      0.929259      8.279691
  C      -0.964593      2.354471      8.663095
  N      -0.450803      3.049529      7.447078
  C      -0.657345      4.522141      7.478526
  C      -2.144407      4.836569      7.393775
  C       0.980608      2.697476      7.197199
  C       1.196276      2.480514      5.705305
  N       0.081678      1.686318      5.224585
  H      -2.270420      5.878108      7.035362
  H      -2.595500      4.821041      8.409065
  H      -0.122256      4.932132      6.611969
  H      -0.214296      4.955834      8.391397
  H       2.159749      1.973188      5.536524
  H       1.246616      3.452188      5.175017
  H       1.188121      1.757564      7.723962
  H       1.636606      3.478113      7.613585
  H      -1.835086      0.445013      9.144907
  H      -0.449895      0.329508      8.045423
  H      -1.856047      2.891538      9.008630
  H      -0.202987      2.379740      9.460039
  C      -4.279415      4.067064      6.679690
  C      -5.141291      3.252818      5.777310
  C      -6.302141      3.707264      5.273328
  C      -7.219163      2.898158      4.466021
  N      -6.770726      1.735676      3.990579
  C      -7.591928      1.032531      3.177934
  N      -8.816038      1.347967      2.795207
  C      -9.326836      2.499573      3.320530
  C     -10.662996      2.856949      3.013768
  C     -11.219424      3.993100      3.561907
  C     -10.462996      4.817905      4.427943
  C      -9.154125      4.502142      4.730149
  C      -8.553716      3.339538      4.185460
  C       0.341034      0.565070      4.312456
  C      -0.194558     -0.678383      4.958865
  C      -1.494945     -1.022989      4.939118
  C      -2.522937     -0.326296      4.166117
  N      -2.647873      1.025439      4.235141
  C      -3.477656      1.628876      3.303463
  N      -4.198437      1.033548      2.398302
  C      -4.206444     -0.335784      2.396490
  C      -5.039697     -1.018789      1.485367
  C      -5.056139     -2.400606      1.471899
  C      -4.227358     -3.134999      2.349519
  C      -3.386100     -2.488509      3.233353
  C      -3.370307     -1.071673      3.289589
  C      -3.440232      0.140771      7.259939
  C      -4.434609      0.740447      8.214444
  C      -5.780887      0.683621      8.155397
  C      -6.581564     -0.015053      7.150468
  N      -6.003218     -0.992704      6.445015
  C      -6.766840     -1.639710      5.530958
  N      -8.046234     -1.455471      5.269375
  C      -8.664146     -0.456669      5.968356
  C     -10.027044     -0.178270      5.704028
  C     -10.659020      0.863001      6.349612
  C      -9.957559      1.660458      7.283502
  C      -8.633067      1.400801      7.571841
  C      -7.956469      0.333310      6.930025
  H      -4.534865      5.139170      6.557306
  H      -4.562148      3.814165      7.730370
  H      -4.873754      2.211088      5.589417
  H      -6.594398      4.739454      5.479269
  H      -7.183821      0.093279      2.796330
  H     -11.227231      2.201518      2.349147
  H     -12.252155      4.260533      3.332024
  H     -10.921178      5.709609      4.858308
  H      -8.590615      5.143739      5.407579
  H       1.422921      0.470407      4.134381
  H      -0.141948      0.742321      3.336427
  H       0.500985     -1.286748      5.541779
  H      -1.806126     -1.943225      5.437783
  H      -3.521245      2.716080      3.349307
  H      -5.658534     -0.427492      0.809968
  H      -5.709116     -2.931643      0.778096
  H      -4.247243     -4.225209      2.322114
  H      -2.740024     -3.071099      3.888802
  H      -3.164655     -0.873479      7.612442
  H      -3.916464     -0.019341      6.285145
  H      -3.999002      1.318304      9.036019
  H      -6.335875      1.226881      8.921548
  H      -6.251263     -2.417492      4.957918
  H     -10.538878     -0.791750      4.961936
  H     -11.704498      1.085434      6.131011
  H     -10.468468      2.490960      7.772614
  H      -8.103737      2.032609      8.284814
  N      -1.530826      3.688475      4.356784
  N      -1.671180      4.318702      3.344597
  H      -1.074470      5.175378      3.274610
92
Coordinates from ORCA-job orca E -6254.674601801627
  N      -2.835694      3.889785      6.539065
  Mo     -1.729499      2.332250      5.761563
  N      -2.251056      0.977922      7.129133
  C      -1.359630      0.942257      8.286497
  C      -0.970041      2.368920      8.666513
  N      -0.448977      3.057169      7.448529
  C      -0.651254      4.531460      7.470492
  C      -2.137810      4.849536      7.377370
  C       0.983475      2.699790      7.207438
  C       1.205345      2.465678      5.718247
  N       0.088162      1.673476      5.240910
  H      -2.261776      5.889652      7.014354
  H      -2.592830      4.838440      8.390958
  H      -0.111586      4.933461      6.603048
  H      -0.209756      4.969303      8.382008
  H       2.166541      1.950436      5.560729
  H       1.265173      3.431497      5.178154
  H       1.186826      1.764634      7.744105
  H       1.638451      3.483304      7.619354
  H      -1.841624      0.458324      9.151927
  H      -0.455761      0.343516      8.052730
  H      -1.862606      2.908700      9.004997
  H      -0.212331      2.397384      9.466899
  C      -4.272336      4.073447      6.661052
  C      -5.135178      3.236479      5.778020
  C      -6.289672      3.689692      5.258432
  C      -7.218044      2.869184      4.476187
  N      -6.784787      1.689060      4.031318
  C      -7.617088      0.975871      3.238662
  N      -8.837853      1.296748      2.849784
  C      -9.333669      2.467598      3.345821
  C     -10.665577      2.834124      3.031445
  C     -11.206308      3.991340      3.550358
  C     -10.438281      4.827899      4.394619
  C      -9.133340      4.502907      4.703898
  C      -8.548309      3.319278      4.187974
  C       0.343656      0.553011      4.326842
  C      -0.215309     -0.687298      4.960631
  C      -1.519075     -1.019497      4.929156
  C      -2.536803     -0.308248      4.155029
  N      -2.650463      1.043230      4.231088
  C      -3.466200      1.660849      3.296192
  N      -4.184983      1.078258      2.381488
  C      -4.207390     -0.290763      2.373691
  C      -5.042314     -0.960782      1.454471
  C      -5.076822     -2.342030      1.436485
  C      -4.263502     -3.090274      2.316924
  C      -3.419384     -2.457154      3.207550
  C      -3.386629     -1.040755      3.269485
  C      -3.446764      0.156062      7.260134
  C      -4.440611      0.749790      8.218652
  C      -5.786607      0.684689      8.163314
  C      -6.584078     -0.025774      7.164739
  N      -6.000436     -1.005127      6.466019
  C      -6.762205     -1.666995      5.561249
  N      -8.043994     -1.494764      5.302870
  C      -8.665993     -0.490523      5.990713
  C     -10.029653     -0.219951      5.721674
  C     -10.665399      0.827002      6.354312
  C      -9.967305      1.637060      7.279824
  C      -8.642134      1.385490      7.572186
  C      -7.961335      0.313140      6.943210
  H      -4.531646      5.141888      6.517722
  H      -4.553916      3.840984      7.716903
  H      -4.872282      2.186288      5.626955
  H      -6.569408      4.730904      5.433627
  H      -7.224244      0.020486      2.881954
  H     -11.239201      2.168958      2.384780
  H     -12.235450      4.266678      3.313833
  H     -10.884320      5.736168      4.802517
  H      -8.561425      5.153368      5.365549
  H       1.426268      0.445892      4.160644
  H      -0.124571      0.741325      3.345309
  H       0.469268     -1.308837      5.542696
  H      -1.841464     -1.940089      5.419687
  H      -3.499024      2.747989      3.350024
  H      -5.650244     -0.359654      0.777667
  H      -5.731245     -2.861984      0.735651
  H      -4.297732     -4.180020      2.285999
  H      -2.785468     -3.049481      3.866046
  H      -3.175179     -0.862311      7.604244
  H      -3.922513      0.006881      6.283504
  H      -4.006175      1.330339      9.038996
  H      -6.343448      1.226937      8.928830
  H      -6.243070     -2.445737      4.992296
  H     -10.538376     -0.843398      4.985835
  H     -11.711215      1.044018      6.131843
  H     -10.481350      2.471189      7.759387
  H      -8.115638      2.028830      8.276854
  N      -1.482616      3.685674      4.361222
  N      -1.585807      4.317692      3.346177
  H      -0.975820      5.166254      3.292847
92
Coordinates from ORCA-job orca E -6254.674702791043
  N      -2.817015      3.909018      6.521164
  Mo     -1.718947      2.339176      5.763239
  N      -2.265492      0.997320      7.132594
  C      -1.379757      0.959595      8.294179
  C      -0.979849      2.385238      8.669053
  N      -0.443390      3.061041      7.450130
  C      -0.631824      4.538094      7.460436
  C      -2.115334      4.870271      7.354842
  C       0.987764      2.688243      7.221585
  C       1.218217      2.434231      5.736196
  N       0.093568      1.652879      5.258880
  H      -2.228049      5.908494      6.983010
  H      -2.575865      4.871014      8.365886
  H      -0.082081      4.927949      6.593883
  H      -0.192084      4.977956      8.371765
  H       2.172948      1.902915      5.593373
  H       1.297435      3.392865      5.185663
  H       1.179257      1.757234      7.769667
  H       1.646605      3.470289      7.629641
  H      -1.869093      0.483210      9.159692
  H      -0.479443      0.353108      8.066804
  H      -1.870459      2.934813      8.996859
  H      -0.228330      2.412377      9.475204
  C      -4.254038      4.094558      6.641414
  C      -5.118097      3.234665      5.780577
  C      -6.266698      3.678737      5.240645
  C      -7.197963      2.838656      4.483339
  N      -6.768485      1.644831      4.072756
  C      -7.604243      0.911924      3.301817
  N      -8.824610      1.225169      2.905473
  C      -9.317011      2.410845      3.368549
  C     -10.648263      2.772056      3.045335
  C     -11.184618      3.945730      3.530659
  C     -10.413168      4.803665      4.349968
  C      -9.109157      4.483370      4.667891
  C      -8.527943      3.283752      4.185223
  C       0.338889      0.532226      4.342392
  C      -0.250942     -0.701135      4.962402
  C      -1.559373     -1.012806      4.914601
  C      -2.558921     -0.279730      4.136700
  N      -2.652922      1.071982      4.222469
  C      -3.452108      1.709762      3.286612
  N      -4.171956      1.146092      2.361197
  C      -4.213387     -0.222177      2.341100
  C      -5.050561     -0.871902      1.409423
  C      -5.105640     -2.252104      1.378958
  C      -4.310898     -3.020402      2.259193
  C      -3.464796     -2.407621      3.161979
  C      -3.411533     -0.992394      3.236999
  C      -3.464889      0.181519      7.258622
  C      -4.455186      0.771930      8.222993
  C      -5.800945      0.695935      8.178344
  C      -6.596985     -0.032869      7.192540
  N      -6.008473     -1.018494      6.506956
  C      -6.769536     -1.701765      5.617786
  N      -8.053851     -1.543437      5.362833
  C      -8.679872     -0.530524      6.034432
  C     -10.045112     -0.271069      5.762202
  C     -10.684721      0.783677      6.377825
  C      -9.989312      1.612182      7.288977
  C      -8.662514      1.372195      7.583635
  C      -7.977393      0.293060      6.971314
  H      -4.515331      5.159041      6.474933
  H      -4.533720      3.885500      7.702755
  H      -4.860557      2.178003      5.666379
  H      -6.540816      4.726647      5.380991
  H      -7.215295     -0.054631      2.971663
  H     -11.224656      2.090121      2.418916
  H     -12.212856      4.217770      3.286541
  H     -10.855900      5.724765      4.731861
  H      -8.535246      5.150259      5.311145
  H       1.421208      0.405968      4.188043
  H      -0.113649      0.734378      3.355982
  H       0.417036     -1.339083      5.546062
  H      -1.901200     -1.931644      5.395056
  H      -3.468231      2.796634      3.350010
  H      -5.645459     -0.255910      0.734338
  H      -5.761561     -2.755764      0.667666
  H      -4.361265     -4.109172      2.218151
  H      -2.845001     -3.014757      3.820383
  H      -3.198917     -0.841613      7.593106
  H      -3.941522      0.044060      6.280827
  H      -4.019032      1.361082      9.036230
  H      -6.357370      1.240392      8.942634
  H      -6.247745     -2.486208      5.058989
  H     -10.551735     -0.909090      5.037541
  H     -11.731723      0.992311      6.152920
  H     -10.507018      2.451190      7.755949
  H      -8.138083      2.030322      8.276173
  N      -1.424400      3.685938      4.366366
  N      -1.489119      4.323421      3.352004
  H      -0.860127      5.159052      3.316630
92
Coordinates from ORCA-job orca E -6254.674830103306
  N      -2.789484      3.937237      6.495913
  Mo     -1.708877      2.347107      5.762429
  N      -2.287903      1.025018      7.137301
  C      -1.407265      0.983317      8.302181
  C      -0.991967      2.406652      8.669672
  N      -0.437043      3.065365      7.448932
  C      -0.604609      4.545673      7.446164
  C      -2.082985      4.897587      7.326342
  C       0.991627      2.671868      7.235291
  C       1.230034      2.391858      5.755137
  N       0.095600      1.623782      5.279700
  H      -2.180716      5.934153      6.946214
  H      -2.549921      4.910705      8.334267
  H      -0.042669      4.919637      6.580495
  H      -0.165065      4.986190      8.357154
  H       2.175643      1.840280      5.629557
  H       1.332938      3.340188      5.190479
  H       1.167843      1.746290      7.797467
  H       1.656213      3.451582      7.637906
  H      -1.903635      0.515917      9.168501
  H      -0.512010      0.367662      8.079226
  H      -1.878697      2.969555      8.985440
  H      -0.247032      2.431461      9.481887
  C      -4.226374      4.126791      6.613979
  C      -5.092081      3.242610      5.778910
  C      -6.235322      3.674751      5.218705
  C      -7.167005      2.815611      4.484196
  N      -6.733118      1.616935      4.092468
  C      -7.571829      0.864399      3.343764
  N      -8.798487      1.161752      2.954748
  C      -9.294340      2.353003      3.399028
  C     -10.630722      2.699829      3.081058
  C     -11.169061      3.880573      3.546347
  C     -10.395063      4.759349      4.340805
  C      -9.086782      4.452514      4.654266
  C      -8.502727      3.246566      4.190755
  C       0.328963      0.498834      4.365530
  C      -0.295979     -0.721834      4.975961
  C      -1.609474     -1.007165      4.910338
  C      -2.583549     -0.250821      4.122291
  N      -2.652863      1.101512      4.213464
  C      -3.431012      1.759036      3.273503
  N      -4.150510      1.213985      2.336778
  C      -4.211769     -0.153061      2.304656
  C      -5.046088     -0.781892      1.356044
  C      -5.122572     -2.160499      1.312684
  C      -4.352985     -2.948856      2.197707
  C      -3.510630     -2.357017      3.117739
  C      -3.435270     -0.943508      3.205378
  C      -3.492377      0.217378      7.256189
  C      -4.480935      0.805869      8.224238
  C      -5.826296      0.717713      8.187258
  C      -6.618021     -0.033038      7.215198
  N      -6.021181     -1.023336      6.543927
  C      -6.778707     -1.732236      5.672470
  N      -8.065944     -1.592639      5.420656
  C      -8.699583     -0.572338      6.074062
  C     -10.067447     -0.330216      5.798819
  C     -10.715303      0.729891      6.396418
  C     -10.025774      1.580785      7.291239
  C      -8.696272      1.358643      7.587733
  C      -8.002517      0.274906      6.993780
  H      -4.488613      5.186265      6.420128
  H      -4.503501      3.945796      7.681200
  H      -4.838841      2.181768      5.701774
  H      -6.506631      4.727315      5.325877
  H      -7.180491     -0.105883      3.027673
  H     -11.208891      2.001494      2.474665
  H     -12.200686      4.142280      3.305275
  H     -10.839243      5.686064      4.707129
  H      -8.511888      5.135315      5.279751
  H       1.410238      0.349890      4.224962
  H      -0.105723      0.711303      3.372982
  H       0.351577     -1.376156      5.564589
  H      -1.975852     -1.920430      5.383328
  H      -3.429061      2.845519      3.344709
  H      -5.624334     -0.150885      0.680312
  H      -5.776293     -2.647274      0.587713
  H      -4.420163     -4.036262      2.146523
  H      -2.909330     -2.979478      3.779089
  H      -3.234742     -0.810926      7.581337
  H      -3.968030      0.094014      6.276242
  H      -4.045646      1.405960      9.029810
  H      -6.384637      1.265522      8.947796
  H      -6.251099     -2.520268      5.124105
  H     -10.569358     -0.985742      5.086675
  H     -11.764345      0.925525      6.169347
  H     -10.550655      2.422662      7.744919
  H      -8.177043      2.034290      8.267376
  N      -1.360306      3.681223      4.366345
  N      -1.383924      4.322020      3.352534
  H      -0.733239      5.141619      3.335210
92
Coordinates from ORCA-job orca E -6254.674984525434
  N      -2.751739      3.974164      6.470542
  Mo     -1.695563      2.357404      5.762141
  N      -2.313465      1.059710      7.143585
  C      -1.439258      1.013301      8.313247
  C      -1.001340      2.432349      8.670773
  N      -0.424595      3.068461      7.447750
  C      -0.563276      4.552161      7.429605
  C      -2.034072      4.931772      7.294531
  C       0.998672      2.645599      7.249592
  C       1.243060      2.333104      5.776339
  N       0.093975      1.585006      5.302683
  H      -2.109942      5.965620      6.902588
  H      -2.506803      4.963890      8.299172
  H       0.012892      4.905758      6.564754
  H      -0.121856      4.992281      8.339807
  H       2.174725      1.754082      5.671178
  H       1.377802      3.267247      5.194572
  H       1.154827      1.727027      7.828864
  H       1.673908      3.420190      7.643842
  H      -1.946373      0.560357      9.180944
  H      -0.552307      0.382864      8.097957
  H      -1.880814      3.013760      8.973322
  H      -0.263301      2.452111      9.489369
  C      -4.187371      4.177735      6.585352
  C      -5.058273      3.273174      5.778027
  C      -6.199238      3.686885      5.200179
  C      -7.126052      2.801311      4.491737
  N      -6.679835      1.599373      4.123704
  C      -7.516582      0.817881      3.403033
  N      -8.751271      1.089748      3.020839
  C      -9.257752      2.285722      3.439573
  C     -10.601484      2.607779      3.126421
  C     -11.149872      3.793414      3.566542
  C     -10.379053      4.701645      4.330436
  C      -9.064209      4.418934      4.638925
  C      -8.469581      3.208595      4.200795
  C       0.307758      0.453051      4.392000
  C      -0.361369     -0.748500      4.993854
  C      -1.680820     -0.998723      4.907912
  C      -2.622542     -0.215087      4.106693
  N      -2.661607      1.137355      4.204522
  C      -3.414869      1.818209      3.260731
  N      -4.133149      1.295709      2.310427
  C      -4.217377     -0.069480      2.262782
  C      -5.045897     -0.673009      1.292729
  C      -5.145602     -2.049353      1.232251
  C      -4.407257     -2.860654      2.123393
  C      -3.572564     -2.293741      3.065896
  C      -3.472172     -0.883119      3.169289
  C      -3.522956      0.260058      7.257045
  C      -4.513978      0.853395      8.220732
  C      -5.858430      0.749196      8.189561
  C      -6.641943     -0.033842      7.236940
  N      -6.032966     -1.032894      6.590229
  C      -6.782730     -1.776057      5.741581
  N      -8.072479     -1.660951      5.489329
  C      -8.718194     -0.631174      6.115767
  C     -10.089737     -0.415173      5.837180
  C     -10.750654      0.651513      6.408310
  C     -10.070855      1.535209      7.278394
  C      -8.737805      1.339373      7.577532
  C      -8.030756      0.249694      7.010970
  H      -4.444196      5.232583      6.361289
  H      -4.463076      4.029600      7.658069
  H      -4.810420      2.210550      5.731675
  H      -6.474433      4.741383      5.273869
  H      -7.115657     -0.154318      3.105180
  H     -11.176743      1.886637      2.544450
  H     -12.186869      4.036354      3.328942
  H     -10.830806      5.632389      4.676733
  H      -8.492516      5.124914      5.241286
  H       1.386098      0.273120      4.266253
  H      -0.106786      0.676656      3.393135
  H       0.259205     -1.420539      5.591592
  H      -2.078795     -1.901632      5.375502
  H      -3.391113      2.903893      3.341038
  H      -5.602927     -0.024291      0.615983
  H      -5.794740     -2.516375      0.490370
  H      -4.492991     -3.946044      2.059129
  H      -2.994507     -2.933781      3.731287
  H      -3.273287     -0.770193      7.581694
  H      -3.993790      0.141567      6.273994
  H      -4.083156      1.474319      9.012671
  H      -6.421639      1.306234      8.939743
  H      -6.246227     -2.572029      5.213739
  H     -10.584160     -1.096254      5.144093
  H     -11.802718      0.827000      6.178803
  H     -10.606512      2.381112      7.711579
  H      -8.227032      2.039395      8.238821
  N      -1.290876      3.676382      4.367125
  N      -1.275752      4.321429      3.355941
  H      -0.604951      5.124921      3.357365
92
Coordinates from ORCA-job orca E -6254.675144187276
  N      -2.709046      4.014801      6.446191
  Mo     -1.681785      2.368853      5.759753
  N      -2.338138      1.096290      7.148736
  C      -1.468590      1.042472      8.322019
  C      -1.004864      2.454580      8.671200
  N      -0.408412      3.069905      7.447154
  C      -0.516798      4.555656      7.417525
  C      -1.978534      4.964699      7.267886
  C       1.007565      2.616456      7.260643
  C       1.253017      2.270947      5.794883
  N       0.088834      1.543114      5.324967
  H      -2.029209      5.996748      6.867539
  H      -2.457480      5.013899      8.268710
  H       0.073461      4.890804      6.554781
  H      -0.073493      4.993083      8.328099
  H       2.169708      1.665244      5.707888
  H       1.418025      3.189347      5.196000
  H       1.145527      1.706666      7.858036
  H       1.695889      3.385518      7.642672
  H      -1.986554      0.604699      9.191038
  H      -0.591826      0.395740      8.112724
  H      -1.874570      3.055089      8.965062
  H      -0.271824      2.465292      9.494456
  C      -4.141693      4.238094      6.557026
  C      -5.018587      3.319293      5.774939
  C      -6.161745      3.712299      5.187492
  C      -7.080583      2.798477      4.504515
  N      -6.618241      1.595595      4.158004
  C      -7.450857      0.782642      3.468024
  N      -8.694265      1.025289      3.094749
  C      -9.214350      2.223918      3.488228
  C     -10.566447      2.516896      3.182655
  C     -11.128825      3.704258      3.599594
  C     -10.363687      4.643911      4.330550
  C      -9.041000      4.390003      4.630434
  C      -8.432495      3.177935      4.216999
  C       0.280465      0.403455      4.418521
  C      -0.432376     -0.776597      5.012973
  C      -1.756678     -0.989668      4.906949
  C      -2.664309     -0.178786      4.093044
  N      -2.669214      1.173197      4.197683
  C      -3.398105      1.877973      3.252339
  N      -4.117989      1.379564      2.290471
  C      -4.228432      0.016688      2.227694
  C      -5.054923     -0.560119      1.239826
  C      -5.182270     -1.933624      1.164914
  C      -4.476761     -2.767637      2.061742
  C      -3.646774     -2.226799      3.023781
  C      -3.515863     -0.820064      3.139270
  C      -3.552606      0.304265      7.260189
  C      -4.552561      0.915226      8.204686
  C      -5.895414      0.792318      8.173671
  C      -6.665332     -0.034760      7.247501
  N      -6.039929     -1.046764      6.637621
  C      -6.777115     -1.833263      5.818099
  N      -8.068626     -1.749158      5.561546
  C      -8.731128     -0.707821      6.150087
  C     -10.106988     -0.527140      5.868031
  C     -10.785364      0.548997      6.399610
  C     -10.119160      1.478453      7.231645
  C      -8.782358      1.317478      7.534878
  C      -8.057949      0.218281      7.010197
  H      -4.389057      5.288812      6.304020
  H      -4.416330      4.122060      7.633969
  H      -4.775143      2.256466      5.747193
  H      -6.446484      4.766003      5.234080
  H      -7.036867     -0.189189      3.187136
  H     -11.136519      1.771989      2.626093
  H     -12.172352      3.924563      3.368638
  H     -10.825877      5.576462      4.657676
  H      -8.473666      5.121236      5.206367
  H       1.354450      0.190381      4.308082
  H      -0.113729      0.636582      3.413625
  H       0.159317     -1.464260      5.622151
  H      -2.186810     -1.879372      5.371894
  H      -3.351216      2.962241      3.342399
  H      -5.589583      0.106665      0.562709
  H      -5.830231     -2.380430      0.409740
  H      -4.584993     -3.850358      1.987127
  H      -3.094187     -2.884763      3.693515
  H      -3.311170     -0.722682      7.599685
  H      -4.012943      0.175198      6.273007
  H      -4.131664      1.569283      8.974862
  H      -6.468280      1.366932      8.902995
  H      -6.227809     -2.640674      5.321968
  H     -10.591153     -1.243485      5.203866
  H     -11.841051      0.696751      6.167236
  H     -10.668413      2.331729      7.632147
  H      -8.282821      2.050950      8.168011
  N      -1.224980      3.671930      4.365750
  N      -1.176480      4.320716      3.358065
  H      -0.492067      5.112458      3.377972
92
Coordinates from ORCA-job orca E -6254.675322699020
  N      -2.666446      4.055081      6.425905
  Mo     -1.669830      2.382743      5.755374
  N      -2.363490      1.130726      7.146573
  C      -1.502737      1.065842      8.326401
  C      -1.012053      2.469008      8.671647
  N      -0.394981      3.066700      7.449453
  C      -0.471648      4.554073      7.413659
  C      -1.923228      4.994037      7.248775
  C       1.012743      2.582359      7.274515
  C       1.260271      2.216111      5.814495
  N       0.083192      1.510917      5.342057
  H      -1.946950      6.024660      6.842346
  H      -2.409706      5.058977      8.244870
  H       0.133474      4.873582      6.555259
  H      -0.027254      4.985164      8.326703
  H       2.162968      1.587675      5.740923
  H       1.452731      3.123619      5.207447
  H       1.130389      1.677625      7.883730
  H       1.714668      3.341938      7.650692
  H      -2.036245      0.644128      9.193981
  H      -0.638057      0.399942      8.126728
  H      -1.870669      3.088746      8.958483
  H      -0.284415      2.467364      9.499764
  C      -4.096323      4.296404      6.532296
  C      -4.976066      3.365023      5.770404
  C      -6.121797      3.736047      5.174236
  C      -7.033311      2.791646      4.522972
  N      -6.559076      1.582795      4.213338
  C      -7.387708      0.735985      3.560337
  N      -8.636638      0.951172      3.188843
  C      -9.166865      2.157634      3.542656
  C     -10.524105      2.424894      3.236510
  C     -11.096979      3.619833      3.615760
  C     -10.337249      4.593478      4.306817
  C      -9.009611      4.365120      4.605457
  C      -8.390784      3.145605      4.231243
  C       0.253937      0.366862      4.436934
  C      -0.498414     -0.794564      5.020024
  C      -1.825706     -0.975085      4.894380
  C      -2.703721     -0.139638      4.072092
  N      -2.677505      1.211121      4.184682
  C      -3.383276      1.937970      3.238359
  N      -4.104615      1.462427      2.266149
  C      -4.241452      0.102205      2.190442
  C      -5.067772     -0.449854      1.188641
  C      -5.223024     -1.820135      1.102716
  C      -4.547649     -2.674463      2.003474
  C      -3.718942     -2.157876      2.980029
  C      -3.558385     -0.755307      3.105121
  C      -3.585136      0.348226      7.254733
  C      -4.591154      0.977336      8.181556
  C      -5.931994      0.835063      8.155523
  C      -6.689458     -0.035848      7.259706
  N      -6.048369     -1.059877      6.687006
  C      -6.774238     -1.889466      5.900690
  N      -8.067736     -1.837645      5.644873
  C      -8.745918     -0.785329      6.194306
  C     -10.125845     -0.639463      5.912178
  C     -10.819632      0.447398      6.400039
  C     -10.165441      1.423394      7.187134
  C      -8.825483      1.296240      7.492547
  C      -8.085685      0.186418      7.013611
  H      -4.335316      5.343253      6.255845
  H      -4.370600      4.205622      7.611684
  H      -4.732832      2.301922      5.763587
  H      -6.415705      4.788186      5.191410
  H      -6.964358     -0.240366      3.310768
  H     -11.089450      1.654496      2.710715
  H     -12.144666      3.820127      3.385417
  H     -10.807381      5.532204      4.603543
  H      -8.445664      5.123786      5.148319
  H       1.322892      0.123223      4.340914
  H      -0.120142      0.611196      3.427051
  H       0.066336     -1.496617      5.638306
  H      -2.283432     -1.853611      5.354447
  H      -3.315243      3.020301      3.338006
  H      -5.581391      0.233179      0.511515
  H      -5.871738     -2.248374      0.337547
  H      -4.678457     -3.754120      1.920793
  H      -3.189757     -2.831626      3.653131
  H      -3.353620     -0.676134      7.607170
  H      -4.037100      0.210055      6.264157
  H      -4.178139      1.662897      8.928141
  H      -6.513295      1.425455      8.865337
  H      -6.212335     -2.706052      5.434740
  H     -10.601088     -1.391738      5.282120
  H     -11.878640      0.567769      6.166960
  H     -10.726259      2.285680      7.550630
  H      -8.335316      2.064283      8.091121
  N      -1.165706      3.673006      4.365613
  N      -1.085134      4.325875      3.362735
  H      -0.387809      5.105754      3.400797
92
Coordinates from ORCA-job orca E -6254.675540781199
  N      -2.628494      4.091399      6.427999
  Mo     -1.663392      2.399765      5.751301
  N      -2.378878      1.154368      7.140098
  C      -1.524502      1.072314      8.324563
  C      -1.008406      2.463719      8.674053
  N      -0.380810      3.056036      7.455487
  C      -0.429836      4.543996      7.429213
  C      -1.872190      5.012427      7.258942
  C       1.018284      2.545666      7.279213
  C       1.260527      2.178947      5.819360
  N       0.073060      1.494010      5.342550
  H      -1.871271      6.044449      6.855034
  H      -2.364164      5.084919      8.251673
  H       0.184849      4.859106      6.575875
  H       0.018528      4.960617      8.347002
  H       2.153670      1.536703      5.744257
  H       1.468390      3.085522      5.216551
  H       1.121350      1.640265      7.889886
  H       1.734302      3.293178      7.653396
  H      -2.072578      0.662054      9.188642
  H      -0.673035      0.387939      8.130253
  H      -1.854001      3.098646      8.966575
  H      -0.280199      2.443624      9.501539
  C      -4.055228      4.354294      6.527078
  C      -4.934953      3.419825      5.771310
  C      -6.088096      3.772567      5.178946
  C      -6.984434      2.796081      4.552877
  N      -6.492463      1.582357      4.292136
  C      -7.306138      0.697465      3.672799
  N      -8.554875      0.880931      3.284262
  C      -9.101381      2.095121      3.583165
  C     -10.458213      2.334181      3.253334
  C     -11.048346      3.536586      3.579053
  C     -10.306510      4.546814      4.236319
  C      -8.978998      4.346746      4.555341
  C      -8.343418      3.120062      4.237150
  C       0.223574      0.350935      4.433000
  C      -0.553630     -0.800091      5.004691
  C      -1.882878     -0.957149      4.870072
  C      -2.745500     -0.101533      4.051010
  N      -2.692375      1.247914      4.172953
  C      -3.386649      1.993974      3.232816
  N      -4.117272      1.539163      2.257787
  C      -4.281675      0.181745      2.173801
  C      -5.121624     -0.347986      1.171901
  C      -5.306030     -1.714867      1.081359
  C      -4.646922     -2.586461      1.977012
  C      -3.804150     -2.091947      2.953265
  C      -3.613583     -0.693491      3.082507
  C      -3.607730      0.379627      7.250030
  C      -4.619833      1.032617      8.154005
  C      -5.958372      0.870633      8.133602
  C      -6.704373     -0.045438      7.273083
  N      -6.051482     -1.086855      6.745912
  C      -6.767504     -1.957828      5.995593
  N      -8.061819     -1.934232      5.739196
  C      -8.751590     -0.866620      6.241334
  C     -10.133975     -0.749712      5.957607
  C     -10.837976      0.354266      6.388445
  C     -10.192172      1.378320      7.119461
  C      -8.851319      1.278783      7.431101
  C      -8.101742      0.151257      7.012291
  H      -4.281027      5.400721      6.237586
  H      -4.333472      4.276974      7.606138
  H      -4.681906      2.359107      5.770847
  H      -6.396209      4.820664      5.178268
  H      -6.867372     -0.282312      3.466312
  H     -11.009434      1.536948      2.753249
  H     -12.096215      3.714861      3.331978
  H     -10.789963      5.491500      4.489480
  H      -8.426445      5.135387      5.066180
  H       1.287816      0.084528      4.342735
  H      -0.139361      0.607739      3.422306
  H      -0.006059     -1.513286      5.625650
  H      -2.356532     -1.829248      5.326156
  H      -3.299300      3.074274      3.339959
  H      -5.621807      0.348954      0.499022
  H      -5.966728     -2.126940      0.317652
  H      -4.801564     -3.662777      1.891369
  H      -3.288683     -2.779387      3.623222
  H      -3.384072     -0.638477      7.622644
  H      -4.054178      0.222786      6.258741
  H      -4.215048      1.753584      8.871122
  H      -6.548888      1.480429      8.819034
  H      -6.194678     -2.786465      5.565854
  H     -10.603058     -1.539530      5.370091
  H     -11.898763      0.451409      6.152540
  H     -10.758847      2.256533      7.432185
  H      -8.366908      2.083436      7.984432
  N      -1.134299      3.690627      4.370669
  N      -1.035820      4.353252      3.376020
  H      -0.328471      5.123385      3.427611
92
Coordinates from ORCA-job orca E -6254.675774103862
  N      -2.599260      4.116936      6.416317
  Mo     -1.656603      2.408139      5.748787
  N      -2.397010      1.174772      7.136069
  C      -1.550730      1.084184      8.326769
  C      -1.014155      2.468749      8.673995
  N      -0.371838      3.047928      7.457080
  C      -0.396793      4.536403      7.426478
  C      -1.830438      5.029177      7.245231
  C       1.019975      2.514943      7.288948
  C       1.263026      2.138342      5.832294
  N       0.067333      1.471152      5.354030
  H      -1.807279      6.058477      6.834540
  H      -2.327535      5.117866      8.233960
  H       0.228439      4.839917      6.576678
  H       0.052382      4.948567      8.345882
  H       2.146730      1.482313      5.763782
  H       1.488103      3.040138      5.228396
  H       1.108363      1.613425      7.907490
  H       1.746273      3.254641      7.658952
  H      -2.112956      0.688908      9.188822
  H      -0.710745      0.382901      8.143251
  H      -1.849879      3.118505      8.962490
  H      -0.289413      2.439149      9.504302
  C      -4.022311      4.400589      6.505242
  C      -4.904735      3.452500      5.770348
  C      -6.060862      3.788379      5.173453
  C      -6.952434      2.785687      4.581569
  N      -6.458588      1.561782      4.377890
  C      -7.267428      0.649681      3.793639
  N      -8.513475      0.813669      3.388567
  C      -9.062374      2.039671      3.628993
  C     -10.415913      2.263773      3.276440
  C     -11.008138      3.479944      3.541929
  C     -10.271922      4.518848      4.159651
  C      -8.947329      4.333352      4.499068
  C      -8.309516      3.093413      4.242021
  C       0.201180      0.331901      4.438563
  C      -0.603644     -0.808201      4.994076
  C      -1.933845     -0.941461      4.845684
  C      -2.776908     -0.063157      4.030248
  N      -2.698945      1.283958      4.166387
  C      -3.378059      2.051695      3.232550
  N      -4.112814      1.621454      2.249826
  C      -4.302032      0.267858      2.151116
  C      -5.149869     -0.236215      1.143209
  C      -5.362240     -1.598430      1.041526
  C      -4.723686     -2.490701      1.931150
  C      -3.872285     -2.021906      2.912717
  C      -3.653340     -0.628379      3.053441
  C      -3.632273      0.409235      7.246527
  C      -4.647031      1.076787      8.136595
  C      -5.983065      0.895613      8.127408
  C      -6.717011     -0.057797      7.297573
  N      -6.050282     -1.108995      6.808051
  C      -6.755159     -2.015499      6.089388
  N      -8.049940     -2.019048      5.834207
  C      -8.753020     -0.941848      6.295303
  C     -10.136539     -0.850995      6.007075
  C     -10.852475      0.262301      6.391400
  C     -10.218167      1.322907      7.079268
  C      -8.877026      1.249307      7.396660
  C      -8.115832      0.112593      7.026676
  H      -4.236083      5.442346      6.190811
  H      -4.305306      4.350812      7.584511
  H      -4.647700      2.390889      5.796299
  H      -6.372868      4.834402      5.142864
  H      -6.827273     -0.338411      3.636053
  H     -10.963033      1.445218      2.807278
  H     -12.053605      3.647175      3.277520
  H     -10.757345      5.473891      4.365758
  H      -8.397700      5.144353      4.976809
  H       1.260320      0.042689      4.356568
  H      -0.146490      0.603321      3.426174
  H      -0.074811     -1.536705      5.613464
  H      -2.425114     -1.810490      5.288760
  H      -3.274624      3.128509      3.354807
  H      -5.634154      0.476403      0.475175
  H      -6.029807     -1.990925      0.273496
  H      -4.901361     -3.562770      1.837277
  H      -3.373505     -2.725064      3.578843
  H      -3.415939     -0.606148      7.629644
  H      -4.075631      0.243139      6.255000
  H      -4.247379      1.824485      8.828767
  H      -6.580733      1.517380      8.795796
  H      -6.170377     -2.850178      5.688153
  H     -10.597028     -1.669394      5.452651
  H     -11.914144      0.338317      6.151558
  H     -10.793037      2.209093      7.351899
  H      -8.399927      2.082134      7.913449
  N      -1.089140      3.689433      4.375182
  N      -0.959183      4.356856      3.387971
  H      -0.241416      5.115841      3.457602
92
Coordinates from ORCA-job orca E -6254.676037831242
  N      -2.570901      4.142018      6.424387
  Mo     -1.655810      2.419880      5.750415
  N      -2.410151      1.189375      7.132645
  C      -1.570226      1.088457      8.327583
  C      -1.012842      2.465571      8.674878
  N      -0.360917      3.034580      7.458346
  C      -0.360279      4.523634      7.429998
  C      -1.785190      5.042490      7.248851
  C       1.022493      2.479241      7.290886
  C       1.261122      2.105329      5.832766
  N       0.055729      1.459419      5.352528
  H      -1.742813      6.069870      6.834095
  H      -2.281346      5.145016      8.236699
  H       0.270195      4.818552      6.581190
  H       0.096021      4.926434      8.350006
  H       2.135468      1.437386      5.761219
  H       1.499744      3.008295      5.235256
  H       1.095856      1.575894      7.908554
  H       1.760073      3.207049      7.662299
  H      -2.143934      0.705494      9.187637
  H      -0.742307      0.371293      8.151217
  H      -1.837340      3.129238      8.964124
  H      -0.288270      2.425267      9.504976
  C      -3.989212      4.451188      6.502066
  C      -4.875572      3.491454      5.786004
  C      -6.037758      3.810861      5.191450
  C      -6.913280      2.781016      4.622599
  N      -6.407267      1.553635      4.482500
  C      -7.195193      0.610862      3.921635
  N      -8.433861      0.744663      3.484374
  C      -8.996476      1.976011      3.657115
  C     -10.341654      2.174458      3.260598
  C     -10.946487      3.398286      3.452491
  C     -10.232435      4.469619      4.040247
  C      -8.916347      4.308700      4.422468
  C      -8.265025      3.062274      4.239696
  C       0.170828      0.326104      4.428537
  C      -0.654838     -0.805811      4.970620
  C      -1.986443     -0.918983      4.817216
  C      -2.817186     -0.020539      4.011875
  N      -2.717878      1.324273      4.159851
  C      -3.385662      2.110282      3.232906
  N      -4.125416      1.701319      2.245094
  C      -4.338286      0.352179      2.135982
  C      -5.197413     -0.129127      1.126926
  C      -5.439447     -1.485702      1.019666
  C      -4.819351     -2.396030      1.903603
  C      -3.955047     -1.950541      2.884803
  C      -3.706230     -0.562157      3.032174
  C      -3.650029      0.431047      7.241255
  C      -4.668656      1.107598      8.119786
  C      -6.002660      0.909839      8.122019
  C      -6.728807     -0.072948      7.320106
  N      -6.054512     -1.134290      6.863845
  C      -6.754190     -2.069264      6.176394
  N      -8.049794     -2.092296      5.926879
  C      -8.759892     -1.004633      6.351035
  C     -10.144448     -0.932025      6.061655
  C     -10.866774      0.189597      6.407604
  C     -10.237969      1.278039      7.056028
  C      -8.895905      1.223464      7.373218
  C      -8.128926      0.078180      7.044538
  H      -4.187064      5.488895      6.165144
  H      -4.279284      4.428227      7.580214
  H      -4.605555      2.432583      5.828925
  H      -6.359449      4.852226      5.140068
  H      -6.745701     -0.380933      3.823449
  H     -10.872328      1.331814      2.815834
  H     -11.985247      3.546718      3.152732
  H     -10.728430      5.429795      4.189333
  H      -8.383036      5.143884      4.876162
  H       1.224888      0.018415      4.346743
  H      -0.168374      0.612828      3.417201
  H      -0.138208     -1.550240      5.581270
  H      -2.489726     -1.788215      5.246021
  H      -3.266278      3.183852      3.365905
  H      -5.666775      0.596447      0.462119
  H      -6.116139     -1.860245      0.250596
  H      -5.021693     -3.463353      1.806050
  H      -3.471063     -2.667150      3.546997
  H      -3.438875     -0.582663      7.631102
  H      -4.090252      0.259833      6.249314
  H      -4.273722      1.876208      8.791559
  H      -6.605197      1.540691      8.777615
  H      -6.162734     -2.910669      5.799437
  H     -10.600708     -1.772439      5.537350
  H     -11.929423      0.250200      6.167546
  H     -10.816897      2.170942      7.296085
  H      -8.421071      2.078258      7.855188
  N      -1.065156      3.701089      4.388055
  N      -0.913448      4.378516      3.411193
  H      -0.179673      5.120499      3.493498
92
Coordinates from ORCA-job orca E -6254.676276264397
  N      -2.561984      4.150339      6.441900
  Mo     -1.658573      2.428679      5.756242
  N      -2.413133      1.189293      7.129369
  C      -1.573918      1.082697      8.324280
  C      -1.008986      2.457158      8.675160
  N      -0.354138      3.025372      7.459343
  C      -0.344309      4.515471      7.435920
  C      -1.766302      5.045186      7.261204
  C       1.025946      2.463520      7.288938
  C       1.261250      2.101163      5.826242
  N       0.051513      1.467295      5.344776
  H      -1.719174      6.072616      6.846389
  H      -2.258154      5.152004      8.250903
  H       0.286119      4.809496      6.587038
  H       0.116843      4.912599      8.355996
  H       2.132462      1.430614      5.746056
  H       1.502544      3.010684      5.238954
  H       1.092718      1.554700      7.899216
  H       1.767268      3.184187      7.666755
  H      -2.149866      0.701557      9.183670
  H      -0.750593      0.360504      8.147766
  H      -1.829575      3.124878      8.965810
  H      -0.283954      2.412541      9.504648
  C      -3.977529      4.471317      6.511034
  C      -4.863180      3.492762      5.816780
  C      -6.027870      3.796218      5.217581
  C      -6.887090      2.751949      4.650182
  N      -6.377053      1.522148      4.555461
  C      -7.144599      0.566143      3.990471
  N      -8.367527      0.687315      3.507220
  C      -8.935578      1.922336      3.628661
  C     -10.263956      2.111308      3.175392
  C     -10.871787      3.341567      3.307446
  C     -10.178910      4.427518      3.893840
  C      -8.880426      4.274547      4.334698
  C      -8.225087      3.022579      4.212247
  C       0.157706      0.347530      4.403645
  C      -0.672743     -0.789464      4.928496
  C      -2.005943     -0.897329      4.780433
  C      -2.841143      0.015277      3.998472
  N      -2.729964      1.357995      4.156002
  C      -3.395646      2.157460      3.239488
  N      -4.151779      1.763687      2.257936
  C      -4.387196      0.418809      2.148213
  C      -5.270925     -0.045558      1.152521
  C      -5.541066     -1.396324      1.047846
  C      -4.923740     -2.320345      1.919323
  C      -4.032455     -1.892791      2.884072
  C      -3.754997     -0.509342      3.030450
  C      -3.653427      0.433501      7.233497
  C      -4.669464      1.102413      8.120429
  C      -6.001931      0.894141      8.141892
  C      -6.731348     -0.098622      7.356473
  N      -6.059917     -1.165441      6.909620
  C      -6.765566     -2.108557      6.238183
  N      -8.061621     -2.129789      5.992569
  C      -8.767194     -1.033054      6.401347
  C     -10.150105     -0.955531      6.104753
  C     -10.867653      0.172497      6.439925
  C     -10.235546      1.262017      7.083459
  C      -8.894051      1.204161      7.402174
  C      -8.132164      0.052564      7.084562
  H      -4.169332      5.502440      6.151915
  H      -4.273995      4.474768      7.587871
  H      -4.577404      2.438315      5.878728
  H      -6.356308      4.833868      5.150592
  H      -6.693377     -0.428902      3.934968
  H     -10.779439      1.257747      2.733583
  H     -11.896599      3.484085      2.960521
  H     -10.677944      5.392217      3.996206
  H      -8.364094      5.119377      4.790062
  H       1.209912      0.035519      4.314604
  H      -0.180327      0.652312      3.396768
  H      -0.154857     -1.550027      5.517836
  H      -2.508038     -1.775701      5.191105
  H      -3.256913      3.228758      3.375109
  H      -5.736772      0.688688      0.494671
  H      -6.236715     -1.756203      0.288653
  H      -5.149625     -3.383163      1.825132
  H      -3.551531     -2.619445      3.536772
  H      -3.443119     -0.584996      7.611684
  H      -4.095668      0.274942      6.240683
  H      -4.272128      1.876559      8.784675
  H      -6.600115      1.525458      8.801207
  H      -6.179124     -2.958251      5.872122
  H     -10.608935     -1.797483      5.585199
  H     -11.929393      0.235928      6.196423
  H     -10.811617      2.158182      7.318116
  H      -8.414172      2.060848      7.875988
  N      -1.058511      3.716628      4.407684
  N      -0.892159      4.404599      3.440919
  H      -0.152972      5.139175      3.536952
92
Coordinates from ORCA-job orca E -6254.676513448210
  N      -2.530809      4.176028      6.423751
  Mo     -1.650809      2.435595      5.754542
  N      -2.434125      1.214521      7.128532
  C      -1.605426      1.106126      8.330101
  C      -1.024158      2.473719      8.676358
  N      -0.350577      3.023758      7.462433
  C      -0.316037      4.513680      7.431250
  C      -1.727256      5.066663      7.239833
  C       1.021687      2.438770      7.306979
  C       1.262612      2.061155      5.848316
  N       0.045569      1.445431      5.358881
  H      -1.660004      6.088857      6.815406
  H      -2.223603      5.191215      8.225189
  H       0.327997      4.791450      6.587077
  H       0.143106      4.907269      8.353823
  H       2.121030      1.372811      5.781143
  H       1.527693      2.960574      5.255674
  H       1.068015      1.531933      7.922138
  H       1.770739      3.149337      7.688327
  H      -2.191793      0.738069      9.188207
  H      -0.789714      0.372857      8.163283
  H      -1.838108      3.154660      8.954743
  H      -0.307839      2.424023      9.512988
  C      -3.942530      4.517312      6.475331
  C      -4.832598      3.527533      5.803479
  C      -5.998105      3.806909      5.194624
  C      -6.853595      2.749328      4.646518
  N      -6.342835      1.517466      4.569984
  C      -7.118808      0.548485      4.037642
  N      -8.348077      0.659982      3.567903
  C      -8.913228      1.898123      3.665467
  C     -10.247055      2.077608      3.224126
  C     -10.852450      3.311055      3.334744
  C     -10.151375      4.409743      3.886574
  C      -8.848272      4.265470      4.316340
  C      -8.195260      3.010590      4.215305
  C       0.142023      0.329467      4.411085
  C      -0.709798     -0.796872      4.923997
  C      -2.043610     -0.884543      4.766756
  C      -2.860592      0.044883      3.985988
  N      -2.726955      1.384604      4.146472
  C      -3.384284      2.198494      3.237287
  N      -4.155963      1.820310      2.261415
  C      -4.410173      0.479464      2.145996
  C      -5.307920      0.033663      1.153954
  C      -5.596701     -1.312487      1.041760
  C      -4.986022     -2.250065      1.903798
  C      -4.083020     -1.840293      2.865496
  C      -3.784354     -0.462562      3.017894
  C      -3.676037      0.461193      7.222856
  C      -4.697438      1.129846      8.105137
  C      -6.026131      0.903410      8.134224
  C      -6.739435     -0.119178      7.373591
  N      -6.052870     -1.191278      6.965202
  C      -6.743577     -2.164581      6.322392
  N      -8.035965     -2.203843      6.059697
  C      -8.755657     -1.100669      6.425413
  C     -10.134716     -1.044503      6.107365
  C     -10.866508      0.086167      6.401081
  C     -10.253014      1.198453      7.023274
  C      -8.915804      1.161947      7.362427
  C      -8.139292      0.009424      7.086069
  H      -4.121367      5.539772      6.085894
  H      -4.244031      4.555788      7.550155
  H      -4.546874      2.476888      5.882526
  H      -6.336002      4.840793      5.109873
  H      -6.668514     -0.447786      3.994917
  H     -10.768704      1.213964      2.810024
  H     -11.881255      3.446388      2.996963
  H     -10.647663      5.377660      3.970424
  H      -8.326574      5.120673      4.745868
  H       1.189986      0.002306      4.328174
  H      -0.183494      0.644319      3.403284
  H      -0.207271     -1.568453      5.512422
  H      -2.561569     -1.756507      5.171294
  H      -3.222037      3.267017      3.372345
  H      -5.771459      0.778733      0.506805
  H      -6.304044     -1.657434      0.286542
  H      -5.227922     -3.308971      1.805537
  H      -3.608330     -2.577750      3.511113
  H      -3.470690     -0.558255      7.600427
  H      -4.110585      0.307558      6.225275
  H      -4.309660      1.923418      8.751912
  H      -6.632297      1.540298      8.780644
  H      -6.148256     -3.024679      5.997526
  H     -10.578821     -1.904558      5.605133
  H     -11.925034      0.133584      6.140530
  H     -10.841008      2.094532      7.226853
  H      -8.450706      2.035422      7.819980
  N      -1.019651      3.710582      4.409056
  N      -0.834015      4.397014      3.444177
  H      -0.080085      5.115527      3.546807
92
Coordinates from ORCA-job orca E -6254.676271405593
  N      -2.562286      4.146367      6.444025
  Mo     -1.657165      2.424947      5.765703
  N      -2.412331      1.185417      7.137959
  C      -1.580519      1.093242      8.336569
  C      -1.023628      2.469676      8.682727
  N      -0.359796      3.031117      7.467933
  C      -0.350847      4.521893      7.440245
  C      -1.770641      5.051182      7.255431
  C       1.020404      2.468806      7.307338
  C       1.265618      2.110336      5.842295
  N       0.058030      1.478194      5.345999
  H      -1.725300      6.074405      6.831115
  H      -2.262340      5.167105      8.244595
  H       0.287358      4.810257      6.595101
  H       0.103883      4.920607      8.362823
  H       2.134411      1.436502      5.765870
  H       1.514345      3.020115      5.257993
  H       1.074554      1.550568      7.905048
  H       1.757947      3.182240      7.704938
  H      -2.154677      0.711415      9.196972
  H      -0.750063      0.377520      8.165009
  H      -1.851056      3.135697      8.956727
  H      -0.307882      2.433567      9.520410
  C      -3.974072      4.487737      6.475452
  C      -4.862218      3.493284      5.806509
  C      -6.020963      3.774985      5.187057
  C      -6.879060      2.741878      4.603300
  N      -6.376661      1.509521      4.483261
  C      -7.159641      0.566475      3.913612
  N      -8.387818      0.705944      3.447831
  C      -8.943288      1.944067      3.587760
  C     -10.275476      2.149245      3.151666
  C     -10.871370      3.382677      3.304106
  C     -10.162129      4.455379      3.894967
  C      -8.861533      4.285241      4.322449
  C      -8.217367      3.030305      4.177697
  C       0.176328      0.376249      4.382919
  C      -0.632901     -0.777369      4.898218
  C      -1.966874     -0.895384      4.763591
  C      -2.815579      0.018659      4.002107
  N      -2.705493      1.362025      4.151135
  C      -3.392421      2.159469      3.250160
  N      -4.190158      1.759825      2.303398
  C      -4.424699      0.414670      2.205376
  C      -5.349774     -0.051131      1.247169
  C      -5.614195     -1.402366      1.143583
  C      -4.950672     -2.326915      1.981090
  C      -4.023606     -1.896510      2.910264
  C      -3.750185     -0.513393      3.055800
  C      -3.643632      0.415734      7.219461
  C      -4.659424      1.051443      8.133022
  C      -5.989234      0.833156      8.167797
  C      -6.723236     -0.152488      7.377872
  N      -6.061761     -1.225681      6.934802
  C      -6.775628     -2.162232      6.262464
  N      -8.065318     -2.153949      5.985052
  C      -8.758717     -1.045225      6.385870
  C     -10.131375     -0.940710      6.053670
  C     -10.838416      0.193382      6.393357
  C     -10.205309      1.257584      7.076568
  C      -8.872973      1.173393      7.426066
  C      -8.120496      0.018103      7.098846
  H      -4.145904      5.504639      6.068541
  H      -4.289791      4.547548      7.545363
  H      -4.574331      2.448538      5.880249
  H      -6.357664      4.811507      5.121808
  H      -6.719094     -0.432253      3.833969
  H     -10.803975      1.303915      2.709338
  H     -11.898480      3.537712      2.969748
  H     -10.650256      5.424242      4.010232
  H      -8.337090      5.120393      4.786696
  H       1.232798      0.085583      4.279191
  H      -0.175145      0.690740      3.383830
  H      -0.099530     -1.544208      5.465448
  H      -2.457972     -1.784480      5.163457
  H      -3.233600      3.232209      3.363256
  H      -5.852896      0.682828      0.616996
  H      -6.341578     -1.760844      0.414213
  H      -5.173295     -3.390732      1.891416
  H      -3.511199     -2.625058      3.537718
  H      -3.429534     -0.612808      7.567571
  H      -4.083282      0.294898      6.219283
  H      -4.264326      1.821014      8.804177
  H      -6.580483      1.453415      8.843413
  H      -6.207272     -3.035062      5.923629
  H     -10.589990     -1.764103      5.505563
  H     -11.891643      0.280125      6.121806
  H     -10.776876      2.153466      7.323592
  H      -8.393887      2.010606      7.933988
  N      -1.068182      3.717182      4.421243
  N      -0.914772      4.404091      3.450049
  H      -0.169165      5.133041      3.536185
92
Coordinates from ORCA-job orca E -6254.676753142901
  N      -2.528032      4.175846      6.424325
  Mo     -1.646733      2.436768      5.757433
  N      -2.439567      1.212113      7.124197
  C      -1.617063      1.103143      8.329761
  C      -1.035405      2.467926      8.680599
  N      -0.353090      3.019725      7.472330
  C      -0.317736      4.509677      7.445739
  C      -1.726617      5.065532      7.244213
  C       1.017322      2.431010      7.319878
  C       1.265613      2.059129      5.860255
  N       0.049926      1.448883      5.358993
  H      -1.654029      6.086988      6.819177
  H      -2.227375      5.192671      8.227163
  H       0.335229      4.787904      6.608441
  H       0.133141      4.900267      8.373696
  H       2.121098      1.366662      5.795531
  H       1.538591      2.959157      5.272295
  H       1.054480      1.518164      7.926940
  H       1.767391      3.134225      7.712417
  H      -2.207158      0.735150      9.185488
  H      -0.800849      0.369190      8.166546
  H      -1.850932      3.149625      8.952192
  H      -0.325871      2.415338      9.522804
  C      -3.935877      4.533580      6.447667
  C      -4.828431      3.531259      5.799027
  C      -5.987631      3.795183      5.173202
  C      -6.840737      2.733961      4.634630
  N      -6.326762      1.502507      4.564595
  C      -7.098677      0.530709      4.030431
  N      -8.324226      0.641485      3.550689
  C      -8.891879      1.878954      3.641912
  C     -10.222656      2.055338      3.189743
  C     -10.831737      3.287366      3.295027
  C     -10.136447      4.387981      3.850170
  C      -8.836017      4.246857      4.289098
  C      -8.180022      2.993269      4.194962
  C       0.149211      0.347119      4.394369
  C      -0.697155     -0.787387      4.894250
  C      -2.031108     -0.875715      4.740043
  C      -2.854860      0.058178      3.973433
  N      -2.722756      1.397459      4.138697
  C      -3.386527      2.215540      3.238152
  N      -4.177443      1.840351      2.276219
  C      -4.431593      0.499240      2.158638
  C      -5.349451      0.058215      1.182740
  C      -5.631512     -1.288831      1.060729
  C      -4.993795     -2.231366      1.897478
  C      -4.075256     -1.824845      2.845943
  C      -3.784391     -0.447408      3.009429
  C      -3.682399      0.457516      7.208282
  C      -4.696032      1.117429      8.107298
  C      -6.022898      0.886086      8.155373
  C      -6.745922     -0.135203      7.399787
  N      -6.067660     -1.210390      6.986671
  C      -6.767958     -2.180191      6.348288
  N      -8.060417     -2.208335      6.084839
  C      -8.771524     -1.100925      6.455371
  C     -10.149469     -1.033375      6.136001
  C     -10.872381      0.102231      6.433641
  C     -10.251184      1.206232      7.062596
  C      -8.915112      1.157916      7.404552
  C      -8.146537      0.001721      7.120285
  H      -4.099656      5.543286      6.019036
  H      -4.249183      4.617059      7.516364
  H      -4.547282      2.482151      5.899752
  H      -6.326100      4.827924      5.068969
  H      -6.646130     -0.464551      3.989009
  H     -10.739446      1.189703      2.773724
  H     -11.858716      3.419799      2.950622
  H     -10.634560      5.355516      3.927359
  H      -8.319849      5.105074      4.718978
  H       1.198161      0.025056      4.304826
  H      -0.179737      0.674282      3.391737
  H      -0.191679     -1.566323      5.470419
  H      -2.544577     -1.754884      5.133976
  H      -3.217940      3.284105      3.369963
  H      -5.832656      0.807027      0.554648
  H      -6.353857     -1.629590      0.318048
  H      -5.229412     -3.291029      1.792417
  H      -3.583006     -2.567243      3.473342
  H      -3.481488     -0.568737      7.568769
  H      -4.121084      0.327027      6.207704
  H      -4.303832      1.912814      8.749115
  H      -6.619827      1.518985      8.814180
  H      -6.182926     -3.049284      6.029028
  H     -10.599845     -1.887366      5.629174
  H     -11.929693      0.159685      6.170218
  H     -10.833934      2.104605      7.271557
  H      -8.445311      2.023783      7.871442
  N      -1.006287      3.714216      4.421706
  N      -0.815241      4.402327      3.458902
  H      -0.067751      5.126179      3.570468
92
Coordinates from ORCA-job orca E -6254.676830882971
  N      -2.515283      4.182892      6.431958
  Mo     -1.646304      2.438047      5.759285
  N      -2.443567      1.212472      7.122564
  C      -1.630072      1.100351      8.333946
  C      -1.040199      2.461358      8.685295
  N      -0.352424      3.008750      7.478285
  C      -0.304244      4.498034      7.455308
  C      -1.707522      5.066797      7.250947
  C       1.013318      2.408739      7.325974
  C       1.263820      2.047120      5.864292
  N       0.046764      1.445945      5.355146
  H      -1.623579      6.086077      6.822234
  H      -2.209752      5.202850      8.231920
  H       0.352890      4.773133      6.620262
  H       0.148186      4.881821      8.385270
  H       2.116181      1.351015      5.797133
  H       1.543066      2.950339      5.284056
  H       1.039934      1.491198      7.926440
  H       1.768407      3.102471      7.725980
  H      -2.229529      0.739896      9.186382
  H      -0.819899      0.357841      8.179711
  H      -1.850475      3.149781      8.955730
  H      -0.332175      2.403540      9.528502
  C      -3.917009      4.564487      6.432082
  C      -4.814248      3.559842      5.793354
  C      -5.977081      3.816132      5.171094
  C      -6.823703      2.741000      4.649239
  N      -6.304745      1.509918      4.611862
  C      -7.068994      0.522180      4.097360
  N      -8.293312      0.615041      3.611018
  C      -8.866429      1.851982      3.669897
  C     -10.195782      2.011188      3.207469
  C     -10.810611      3.242828      3.279385
  C     -10.122938      4.359914      3.810832
  C      -8.823835      4.235565      4.258821
  C      -8.162007      2.983118      4.197880
  C       0.143452      0.350928      4.383110
  C      -0.703309     -0.786727      4.875749
  C      -2.037308     -0.871785      4.719665
  C      -2.858067      0.069336      3.958594
  N      -2.721540      1.406442      4.135195
  C      -3.388407      2.233664      3.246192
  N      -4.185110      1.870060      2.284670
  C      -4.444377      0.530902      2.156649
  C      -5.371678      0.101883      1.184795
  C      -5.658330     -1.243273      1.052670
  C      -5.014760     -2.195444      1.873505
  C      -4.087096     -1.800659      2.818207
  C      -3.792886     -0.425134      2.993746
  C      -3.690447      0.462965      7.202101
  C      -4.708251      1.133742      8.088761
  C      -6.034730      0.899107      8.137475
  C      -6.755928     -0.135944      7.398190
  N      -6.078015     -1.219696      7.007645
  C      -6.778930     -2.203350      6.391148
  N      -8.072243     -2.238858      6.132157
  C      -8.783069     -1.123897      6.479316
  C     -10.163097     -1.065163      6.166794
  C     -10.886084      0.076018      6.441963
  C     -10.262622      1.195639      7.040316
  C      -8.924596      1.156566      7.375920
  C      -8.156691     -0.005804      7.116576
  H      -4.060383      5.567775      5.981334
  H      -4.240533      4.674697      7.494893
  H      -4.528191      2.512942      5.901218
  H      -6.319970      4.845909      5.056000
  H      -6.612746     -0.472283      4.086609
  H     -10.706672      1.133365      2.810106
  H     -11.836636      3.362127      2.927396
  H     -10.626099      5.326485      3.863061
  H      -8.313169      5.106330      4.669782
  H       1.192150      0.028737      4.290105
  H      -0.186560      0.685467      3.383313
  H      -0.198973     -1.570045      5.446861
  H      -2.552805     -1.752740      5.107075
  H      -3.213794      3.299630      3.385249
  H      -5.857157      0.857882      0.567101
  H      -6.387942     -1.575313      0.313141
  H      -5.252433     -3.253654      1.758921
  H      -3.590369     -2.550673      3.432515
  H      -3.496207     -0.561712      7.569477
  H      -4.124663      0.330199      6.200061
  H      -4.319821      1.940780      8.718171
  H      -6.634448      1.539691      8.786442
  H      -6.192795     -3.077370      6.087575
  H     -10.615379     -1.931987      5.683878
  H     -11.945228      0.125667      6.184297
  H     -10.844465      2.098970      7.229308
  H      -8.452959      2.034098      7.818590
  N      -1.002924      3.720007      4.429640
  N      -0.809626      4.412649      3.470372
  H      -0.049673      5.123589      3.579607
92
Coordinates from ORCA-job orca E -6254.676946466264
  N      -2.503446      4.189361      6.417590
  Mo     -1.638742      2.439190      5.759648
  N      -2.457467      1.219704      7.115999
  C      -1.653688      1.104136      8.333943
  C      -1.057561      2.461882      8.688087
  N      -0.356301      3.003977      7.486207
  C      -0.299192      4.493215      7.461761
  C      -1.697007      5.071403      7.240265
  C       1.005866      2.393373      7.344289
  C       1.267164      2.026509      5.886005
  N       0.050151      1.434504      5.366773
  H      -1.600814      6.087964      6.807576
  H      -2.207553      5.215778      8.215697
  H       0.369787      4.762372      6.634237
  H       0.144647      4.875487      8.396458
  H       2.113218      1.321539      5.830118
  H       1.561574      2.924442      5.305032
  H       1.019053      1.475514      7.944738
  H       1.763615      3.080297      7.750928
  H      -2.261857      0.749009      9.182502
  H      -0.847262      0.355880      8.187968
  H      -1.866082      3.155799      8.949488
  H      -0.357354      2.400751      9.537583
  C      -3.900025      4.587188      6.385501
  C      -4.800875      3.564989      5.779616
  C      -5.956721      3.804919      5.138162
  C      -6.805731      2.719877      4.642450
  N      -6.285034      1.488728      4.619588
  C      -7.049938      0.493919      4.118875
  N      -8.275280      0.580175      3.633897
  C      -8.850528      1.816510      3.681667
  C     -10.182278      1.967911      3.223126
  C     -10.799579      3.198818      3.284919
  C     -10.111609      4.322973      3.800845
  C      -8.809985      4.206319      4.243847
  C      -8.146122      2.954649      4.193794
  C       0.145359      0.348409      4.384696
  C      -0.714141     -0.786681      4.862077
  C      -2.047957     -0.861156      4.697245
  C      -2.860083      0.089987      3.939664
  N      -2.716618      1.424059      4.127198
  C      -3.375563      2.262713      3.243523
  N      -4.179830      1.912393      2.283332
  C      -4.448615      0.575697      2.146262
  C      -5.384753      0.160643      1.177034
  C      -5.675048     -1.182449      1.030316
  C      -5.025096     -2.145881      1.832624
  C      -4.091154     -1.764161      2.776616
  C      -3.795471     -0.391615      2.969032
  C      -3.709150      0.477139      7.187264
  C      -4.721738      1.148363      8.080878
  C      -6.045809      0.905805      8.146431
  C      -6.768387     -0.140011      7.423255
  N      -6.090259     -1.227142      7.043332
  C      -6.791601     -2.218080      6.439144
  N      -8.085292     -2.257199      6.181991
  C      -8.796205     -1.138927      6.518209
  C     -10.176794     -1.084286      6.207787
  C     -10.899612      0.059731      6.471787
  C     -10.275385      1.186278      7.056163
  C      -8.936760      1.151559      7.389942
  C      -8.169394     -0.013744      7.142539
  H      -4.027986      5.571332      5.889301
  H      -4.232996      4.748786      7.438567
  H      -4.522492      2.519605      5.928788
  H      -6.292638      4.832328      4.985052
  H      -6.591247     -0.499648      4.114591
  H     -10.692714      1.084549      2.837655
  H     -11.827597      3.311986      2.936768
  H     -10.616603      5.288984      3.845106
  H      -8.299877      5.083127      4.642517
  H       1.192063      0.018422      4.295862
  H      -0.174943      0.694704      3.385705
  H      -0.220144     -1.578454      5.430529
  H      -2.570988     -1.741383      5.076193
  H      -3.187594      3.326013      3.386729
  H      -5.872641      0.925111      0.571779
  H      -6.410994     -1.503754      0.292349
  H      -5.262753     -3.202545      1.704505
  H      -3.590438     -2.523113      3.376578
  H      -3.523894     -0.552652      7.543878
  H      -4.144232      0.361560      6.182794
  H      -4.332468      1.964692      8.697469
  H      -6.642745      1.548949      8.795596
  H      -6.205909     -3.095676      6.145249
  H     -10.630008     -1.956940      5.736356
  H     -11.959346      0.106041      6.215968
  H     -10.857349      2.091488      7.235559
  H      -8.465012      2.033739      7.823230
  N      -0.965276      3.712049      4.437787
  N      -0.748789      4.402640      3.482216
  H       0.008181      5.113949      3.607924
92
Coordinates from ORCA-job orca E -6254.677102941140
  N      -2.515260      4.175319      6.422261
  Mo     -1.641866      2.429218      5.766645
  N      -2.451658      1.203930      7.122187
  C      -1.652110      1.093009      8.342783
  C      -1.063819      2.454612      8.696351
  N      -0.365612      2.999798      7.494044
  C      -0.314906      4.489042      7.470030
  C      -1.713946      5.062274      7.243941
  C       0.998182      2.393077      7.350697
  C       1.266078      2.037500      5.891305
  N       0.054171      1.440369      5.364873
  H      -1.618927      6.077277      6.806872
  H      -2.227780      5.209502      8.217223
  H       0.355402      4.761202      6.644643
  H       0.124518      4.872342      8.406381
  H       2.116089      1.337283      5.835347
  H       1.557410      2.939330      5.314660
  H       1.008509      1.468811      7.941305
  H       1.754000      3.076111      7.767739
  H      -2.261664      0.736671      9.189856
  H      -0.842687      0.347164      8.202446
  H      -1.876048      3.144941      8.955360
  H      -0.363485      2.398017      9.546109
  C      -3.903576      4.594201      6.348488
  C      -4.811808      3.564842      5.764547
  C      -5.961238      3.806754      5.111642
  C      -6.818882      2.724457      4.623070
  N      -6.300562      1.492622      4.588419
  C      -7.069302      0.503266      4.082160
  N      -8.297147      0.594797      3.604936
  C      -8.872355      1.830112      3.671809
  C     -10.209479      1.985163      3.229890
  C     -10.827387      3.214482      3.312656
  C     -10.134695      4.333514      3.833442
  C      -8.827778      4.213643      4.260109
  C      -8.163386      2.963373      4.188844
  C       0.156174      0.356754      4.381302
  C      -0.693461     -0.784519      4.863680
  C      -2.027480     -0.866013      4.700984
  C      -2.844037      0.078633      3.939371
  N      -2.714094      1.412902      4.130830
  C      -3.377998      2.247486      3.247567
  N      -4.179410      1.892759      2.286396
  C      -4.433978      0.553942      2.144373
  C      -5.364791      0.132268      1.173066
  C      -5.633311     -1.214173      1.015556
  C      -4.965758     -2.173769      1.808010
  C      -4.039587     -1.784891      2.756708
  C      -3.768409     -0.409381      2.961996
  C      -3.703398      0.461779      7.189056
  C      -4.711463      1.129835      8.091266
  C      -6.035459      0.889920      8.163089
  C      -6.767039     -0.146612      7.436319
  N      -6.098480     -1.236069      7.046950
  C      -6.807290     -2.212607      6.428541
  N      -8.101065     -2.236714      6.169066
  C      -8.802728     -1.116785      6.518775
  C     -10.182961     -1.046394      6.209811
  C     -10.896480      0.099656      6.489955
  C     -10.262480      1.213587      7.087891
  C      -8.923591      1.163956      7.418835
  C      -8.166428     -0.004684      7.156460
  H      -4.005280      5.559178      5.809672
  H      -4.252025      4.805584      7.387236
  H      -4.543360      2.521213      5.939022
  H      -6.283021      4.835357      4.937637
  H      -6.608326     -0.488929      4.059018
  H     -10.722977      1.105328      2.840456
  H     -11.859410      3.330242      2.977469
  H     -10.640606      5.298056      3.895699
  H      -8.315406      5.086547      4.664652
  H       1.205542      0.037002      4.286884
  H      -0.172533      0.700720      3.384321
  H      -0.194432     -1.570933      5.434998
  H      -2.546487     -1.747053      5.084209
  H      -3.196844      3.311559      3.391702
  H      -5.863814      0.893790      0.573110
  H      -6.364612     -1.541115      0.275393
  H      -5.182415     -3.233408      1.667734
  H      -3.524346     -2.540784      3.348070
  H      -3.520803     -0.571541      7.536430
  H      -4.141311      0.360393      6.184418
  H      -4.318445      1.943483      8.708949
  H      -6.627312      1.532222      8.817841
  H      -6.228322     -3.090712      6.122802
  H     -10.643743     -1.909466      5.728101
  H     -11.956325      0.157419      6.237019
  H     -10.836714      2.121312      7.278907
  H      -8.444295      2.037179      7.861826
  N      -0.981816      3.708229      4.444554
  N      -0.778193      4.396499      3.484012
  H      -0.022104      5.110136      3.599054
92
Coordinates from ORCA-job orca E -6254.677210952324
  N      -2.508652      4.177659      6.427301
  Mo     -1.643043      2.428151      5.769712
  N      -2.456814      1.199168      7.119704
  C      -1.665512      1.082653      8.344607
  C      -1.073444      2.440971      8.703477
  N      -0.370670      2.987271      7.504738
  C      -0.313028      4.476006      7.487434
  C      -1.707112      5.058499      7.254453
  C       0.990448      2.374820      7.361541
  C       1.263777      2.034069      5.899772
  N       0.053645      1.442211      5.363550
  H      -1.601423      6.072781      6.817742
  H      -2.226658      5.209712      8.224154
  H       0.363793      4.749019      6.667712
  H       0.122177      4.852879      8.428381
  H       2.113793      1.334136      5.840377
  H       1.557424      2.941157      5.332511
  H       0.991266      1.443285      7.940688
  H       1.748305      3.048022      7.791000
  H      -2.282466      0.728993      9.187504
  H      -0.859631      0.332099      8.209781
  H      -1.883470      3.133854      8.962437
  H      -0.375128      2.379338      9.554578
  C      -3.884191      4.624831      6.307152
  C      -4.800056      3.586922      5.749326
  C      -5.946834      3.817665      5.087863
  C      -6.802520      2.725080      4.618441
  N      -6.278543      1.495304      4.595519
  C      -7.044752      0.496697      4.103665
  N      -8.275692      0.576542      3.632177
  C      -8.857061      1.809503      3.689606
  C     -10.197652      1.953222      3.254222
  C     -10.821222      3.180256      3.327800
  C     -10.131200      4.308116      3.832846
  C      -8.821044      4.199359      4.252616
  C      -8.150689      2.951908      4.189630
  C       0.156374      0.364229      4.374646
  C      -0.693670     -0.778955      4.852497
  C      -2.027422     -0.859346      4.687422
  C      -2.842432      0.087611      3.926814
  N      -2.714291      1.421163      4.124114
  C      -3.378533      2.258282      3.243701
  N      -4.182096      1.906784      2.282903
  C      -4.433317      0.568213      2.133971
  C      -5.364945      0.148625      1.162541
  C      -5.626873     -1.198069      0.996618
  C      -4.951836     -2.159929      1.779993
  C      -4.025739     -1.773000      2.729531
  C      -3.762409     -0.397411      2.944411
  C      -3.712914      0.464015      7.179473
  C      -4.719865      1.137029      8.079966
  C      -6.043506      0.897752      8.156768
  C      -6.778321     -0.142254      7.438448
  N      -6.112946     -1.236101      7.056177
  C      -6.826019     -2.217323      6.450135
  N      -8.120966     -2.241897      6.196836
  C      -8.819839     -1.118451      6.540242
  C     -10.201932     -1.049684      6.239155
  C     -10.913266      0.098704      6.514927
  C     -10.275070      1.217353      7.099602
  C      -8.934075      1.169886      7.422062
  C      -8.179094     -0.001299      7.164496
  H      -3.954726      5.566235      5.723104
  H      -4.247791      4.891094      7.327433
  H      -4.537268      2.546723      5.948119
  H      -6.265431      4.842457      4.887502
  H      -6.579083     -0.493626      4.091041
  H     -10.709032      1.066506      2.877854
  H     -11.855852      3.287291      2.997779
  H     -10.641800      5.270595      3.888594
  H      -8.310860      5.078623      4.646084
  H       1.205834      0.045356      4.278647
  H      -0.172748      0.712701      3.379386
  H      -0.196348     -1.566462      5.423752
  H      -2.547829     -1.740782      5.067978
  H      -3.198372      3.322006      3.391680
  H      -5.869214      0.911645      0.568963
  H      -6.358839     -1.523596      0.256460
  H      -5.162487     -3.219748      1.632146
  H      -3.505029     -2.530270      3.314500
  H      -3.538625     -0.571708      7.523293
  H      -4.148723      0.371684      6.172866
  H      -4.325866      1.956136      8.689892
  H      -6.633375      1.544103      8.809331
  H      -6.249713     -3.099388      6.150992
  H     -10.666182     -1.916321      5.767234
  H     -11.974889      0.154496      6.269084
  H     -10.847879      2.126667      7.287310
  H      -8.451144      2.046807      7.853496
  N      -0.982410      3.713784      4.455025
  N      -0.782465      4.403621      3.494363
  H      -0.020714      5.111686      3.604746
92
Coordinates from ORCA-job orca E -6254.677317724963
  N      -2.512191      4.172729      6.440491
  Mo     -1.647140      2.425839      5.772599
  N      -2.451905      1.184509      7.116476
  C      -1.662718      1.061712      8.341820
  C      -1.074467      2.419391      8.709680
  N      -0.375567      2.975952      7.513770
  C      -0.320803      4.464496      7.508164
  C      -1.714225      5.047846      7.276387
  C       0.987323      2.369334      7.364439
  C       1.261353      2.050128      5.898135
  N       0.055670      1.453526      5.357927
  H      -1.605812      6.064699      6.846061
  H      -2.238112      5.193643      8.244671
  H       0.356528      4.745952      6.691770
  H       0.111909      4.835033      8.452819
  H       2.118651      1.360235      5.827686
  H       1.543694      2.967860      5.342398
  H       0.989478      1.429504      7.929951
  H       1.743017      3.038371      7.804339
  H      -2.281395      0.702755      9.181271
  H      -0.855548      0.313034      8.205214
  H      -1.886219      3.107737      8.975593
  H      -0.373925      2.354575      9.558745
  C      -3.873782      4.643790      6.273992
  C      -4.796036      3.599957      5.735695
  C      -5.940470      3.825825      5.068618
  C      -6.796102      2.727235      4.611653
  N      -6.268820      1.498970      4.590847
  C      -7.035382      0.496202      4.107556
  N      -8.269055      0.570592      3.642148
  C      -8.854047      1.802090      3.699142
  C     -10.197544      1.941167      3.271581
  C     -10.823766      3.166860      3.345533
  C     -10.134037      4.297866      3.843801
  C      -8.821133      4.193572      4.255969
  C      -8.147825      2.947769      4.191245
  C       0.163303      0.376293      4.369134
  C      -0.680394     -0.771712      4.847848
  C      -2.013608     -0.859008      4.684062
  C      -2.831662      0.084859      3.922392
  N      -2.706277      1.418677      4.119942
  C      -3.370605      2.254267      3.238342
  N      -4.171847      1.900917      2.276214
  C      -4.422185      0.562185      2.128592
  C      -5.352613      0.139521      1.157057
  C      -5.614606     -1.207548      0.995652
  C      -4.941881     -2.167570      1.783538
  C      -4.015811     -1.778227      2.731932
  C      -3.751439     -0.401674      2.941310
  C      -3.711923      0.455662      7.172773
  C      -4.718583      1.132989      8.070128
  C      -6.043991      0.901967      8.143409
  C      -6.784527     -0.133845      7.425200
  N      -6.124321     -1.229745      7.039079
  C      -6.844517     -2.210502      6.440473
  N      -8.141237     -2.232353      6.197312
  C      -8.834881     -1.106782      6.543144
  C     -10.219369     -1.036104      6.253429
  C     -10.926410      0.113819      6.533087
  C     -10.281490      1.232781      7.110008
  C      -8.937925      1.183598      7.421033
  C      -8.186907      0.010611      7.159603
  H      -3.913701      5.562504      5.651681
  H      -4.252913      4.957314      7.274319
  H      -4.539613      2.562080      5.951787
  H      -6.254342      4.847952      4.848083
  H      -6.568007     -0.493396      4.098734
  H     -10.709138      1.051909      2.901565
  H     -11.860574      3.270389      3.021252
  H     -10.646939      5.259088      3.900290
  H      -8.310184      5.074035      4.645758
  H       1.214288      0.062639      4.273028
  H      -0.168062      0.722487      3.373820
  H      -0.178770     -1.554974      5.421262
  H      -2.531069     -1.740845      5.067550
  H      -3.190502      3.318211      3.385000
  H      -5.856169      0.900555      0.560418
  H      -6.345703     -1.535392      0.255612
  H      -5.154196     -3.227626      1.639833
  H      -3.496788     -2.532790      3.321827
  H      -3.543670     -0.581521      7.515186
  H      -4.146061      0.365900      6.165131
  H      -4.321279      1.949875      8.681013
  H      -6.631088      1.551563      8.795140
  H      -6.272729     -3.094923      6.140094
  H     -10.688872     -1.902358      5.786035
  H     -11.990026      0.170756      6.296230
  H     -10.851316      2.143124      7.301718
  H      -8.449195      2.060929      7.845007
  N      -1.001153      3.726520      4.464746
  N      -0.817724      4.419479      3.502516
  H      -0.056134      5.129088      3.602605
92
Coordinates from ORCA-job orca E -6254.677407700387
  N      -2.518361      4.167133      6.459055
  Mo     -1.654304      2.424817      5.775727
  N      -2.446552      1.169472      7.113579
  C      -1.654552      1.037555      8.335796
  C      -1.070873      2.394088      8.714463
  N      -0.379595      2.964590      7.521144
  C      -0.329969      4.453056      7.530892
  C      -1.724369      5.035273      7.305526
  C       0.986055      2.367047      7.361951
  C       1.256228      2.070460      5.890192
  N       0.054282      1.467455      5.349913
  H      -1.616629      6.056474      6.885472
  H      -2.250623      5.170083      8.274156
  H       0.344925      4.745525      6.716371
  H       0.102597      4.815379      8.478799
  H       2.121914      1.392980      5.804564
  H       1.522744      2.999864      5.346096
  H       0.993785      1.418987      7.913494
  H       1.738867      3.033735      7.810302
  H      -2.271045      0.669550      9.172890
  H      -0.845050      0.293038      8.191226
  H      -1.884977      3.075696      8.991014
  H      -0.365995      2.325284      9.559601
  C      -3.865309      4.659979      6.248442
  C      -4.795310      3.612248      5.728359
  C      -5.935236      3.833250      5.052253
  C      -6.791978      2.730993      4.605726
  N      -6.263313      1.503593      4.587571
  C      -7.030765      0.498339      4.110245
  N      -8.264952      0.570565      3.645800
  C      -8.851689      1.801656      3.701348
  C     -10.196135      1.939020      3.276823
  C     -10.823365      3.164215      3.351427
  C     -10.134040      4.296343      3.847645
  C      -8.820105      4.193615      4.256746
  C      -8.145691      2.948424      4.190379
  C       0.164874      0.390273      4.362197
  C      -0.671753     -0.761268      4.844317
  C      -2.004535     -0.856900      4.684891
  C      -2.828715      0.082164      3.923099
  N      -2.709410      1.417374      4.118598
  C      -3.377399      2.248153      3.234635
  N      -4.174194      1.888284      2.271240
  C      -4.418813      0.548635      2.126460
  C      -5.345488      0.119015      1.153962
  C      -5.604050     -1.229181      0.998661
  C      -4.932243     -2.184440      1.793450
  C      -4.008557     -1.788787      2.741259
  C      -3.747039     -0.410286      2.943928
  C      -3.710045      0.446578      7.170412
  C      -4.712631      1.125110      8.070530
  C      -6.039780      0.903088      8.141625
  C      -6.785026     -0.127652      7.421673
  N      -6.128116     -1.223968      7.030460
  C      -6.852796     -2.202823      6.434040
  N      -8.150125     -2.220931      6.194683
  C      -8.839710     -1.093594      6.542419
  C     -10.224371     -1.018646      6.254451
  C     -10.927556      0.133134      6.536072
  C     -10.278774      1.249614      7.113644
  C      -8.935045      1.196074      7.423025
  C      -8.187580      0.021379      7.159043
  H      -3.875517      5.555631      5.591722
  H      -4.256917      5.017575      7.228348
  H      -4.548111      2.576098      5.964322
  H      -6.242828      4.852688      4.810855
  H      -6.562859     -0.490999      4.104485
  H     -10.708134      1.048841      2.909561
  H     -11.861025      3.266465      3.029454
  H     -10.647904      5.257028      3.904601
  H      -8.307977      5.073563      4.646221
  H       1.217003      0.081034      4.264578
  H      -0.170215      0.733411      3.366998
  H      -0.163838     -1.539579      5.419124
  H      -2.517100     -1.739773      5.072310
  H      -3.204691      3.313617      3.379332
  H      -5.849833      0.875932      0.552782
  H      -6.332050     -1.562297      0.257898
  H      -5.143886     -3.245359      1.655288
  H      -3.489050     -2.538358      3.337050
  H      -3.545848     -0.592863      7.508546
  H      -4.146089      0.359916      6.163419
  H      -4.309832      1.935535      8.686357
  H      -6.623393      1.554314      8.794805
  H      -6.284092     -3.088358      6.131002
  H     -10.696823     -1.882564      5.785761
  H     -11.991164      0.193647      6.300006
  H     -10.845872      2.161087      7.308004
  H      -8.442730      2.071415      7.847149
  N      -1.027728      3.742280      4.473908
  N      -0.866793      4.437927      3.508958
  H      -0.104183      5.148361      3.593510
92
Coordinates from ORCA-job orca E -6254.677496099930
  N      -2.532279      4.155147      6.480074
  Mo     -1.661036      2.422459      5.778347
  N      -2.437660      1.149040      7.107329
  C      -1.638566      1.007441      8.323854
  C      -1.065347      2.364460      8.716858
  N      -0.385290      2.955343      7.527131
  C      -0.347930      4.443881      7.555831
  C      -1.746500      5.018058      7.339306
  C       0.986063      2.373652      7.356989
  C       1.251265      2.096458      5.880587
  N       0.054225      1.482053      5.342671
  H      -1.645601      6.045160      6.932438
  H      -2.274849      5.135625      8.309012
  H       0.322087      4.751938      6.742996
  H       0.084063      4.797491      8.507219
  H       2.126632      1.433535      5.780931
  H       1.499130      3.036223      5.345491
  H       1.005843      1.419165      7.896983
  H       1.732966      3.043227      7.810705
  H      -2.248246      0.623476      9.158654
  H      -0.822777      0.272794      8.165439
  H      -1.884971      3.034232      9.006272
  H      -0.355481      2.292754      9.557554
  C      -3.864225      4.666049      6.225089
  C      -4.801250      3.615630      5.721041
  C      -5.935339      3.830652      5.033543
  C      -6.794913      2.726660      4.596884
  N      -6.266595      1.499255      4.579040
  C      -7.036410      0.493879      4.104510
  N      -8.270320      0.567517      3.639946
  C      -8.856918      1.798811      3.696859
  C     -10.201686      1.937310      3.274299
  C     -10.828736      3.162377      3.353364
  C     -10.138878      4.293285      3.851631
  C      -8.824136      4.189526      4.257765
  C      -8.150058      2.944373      4.186517
  C       0.170961      0.404530      4.356382
  C      -0.656070     -0.752451      4.841477
  C      -1.988303     -0.858569      4.686910
  C      -2.818995      0.075466      3.925168
  N      -2.705063      1.411528      4.118810
  C      -3.374612      2.238694      3.232392
  N      -4.166538      1.873536      2.267105
  C      -4.407551      0.533225      2.125535
  C      -5.330512      0.098594      1.151377
  C      -5.587489     -1.250319      1.001155
  C      -4.918025     -2.201949      1.802619
  C      -3.996948     -1.801742      2.750748
  C      -3.736434     -0.421996      2.947792
  C      -3.704382      0.431503      7.167505
  C      -4.699667      1.112840      8.072603
  C      -6.029112      0.903393      8.143161
  C      -6.783516     -0.119131      7.421000
  N      -6.134913     -1.218566      7.024017
  C      -6.868087     -2.191411      6.428143
  N      -8.166342     -2.200777      6.193454
  C      -8.846970     -1.069341      6.545214
  C     -10.231446     -0.983902      6.259316
  C     -10.925514      0.172879      6.543127
  C     -10.267840      1.283544      7.121803
  C      -8.924316      1.219412      7.430047
  C      -8.185689      0.039942      7.162716
  H      -3.844560      5.537600      5.536279
  H      -4.267786      5.065825      7.182993
  H      -4.564592      2.581252      5.977513
  H      -6.236873      4.847286      4.772454
  H      -6.569863     -0.495971      4.098738
  H     -10.714709      1.048148      2.905994
  H     -11.867017      3.265406      3.033639
  H     -10.652821      5.253714      3.912016
  H      -8.309926      5.067526      4.648960
  H       1.225024      0.101922      4.258620
  H      -0.167451      0.743371      3.360805
  H      -0.139729     -1.525058      5.416670
  H      -2.494709     -1.743162      5.078211
  H      -3.207490      3.305094      3.375391
  H      -5.834306      0.852586      0.546056
  H      -6.312465     -1.587374      0.259211
  H      -5.130264     -3.263319      1.668960
  H      -3.478077     -2.547352      3.351998
  H      -3.543605     -0.609710      7.502436
  H      -4.144432      0.346060      6.162015
  H      -4.288754      1.914935      8.693896
  H      -6.606097      1.557029      8.799793
  H      -6.306600     -3.080352      6.121648
  H     -10.710837     -1.843506      5.789799
  H     -11.988709      0.242110      6.307607
  H     -10.827861      2.198946      7.318212
  H      -8.425107      2.089951      7.856130
  N      -1.057384      3.760745      4.485151
  N      -0.922796      4.461028      3.518829
  H      -0.160850      5.173795      3.587360
92
Coordinates from ORCA-job orca E -6254.677583329077
  N      -2.547466      4.141923      6.505546
  Mo     -1.669016      2.421146      5.781453
  N      -2.428815      1.129288      7.101090
  C      -1.617028      0.975317      8.307647
  C      -1.055946      2.332525      8.717583
  N      -0.389804      2.947402      7.532042
  C      -0.367022      4.435690      7.583273
  C      -1.771469      4.998674      7.379577
  C       0.987920      2.384038      7.348340
  C       1.244669      2.123158      5.867392
  N       0.051487      1.496785      5.335393
  H      -1.681566      6.032981      6.989353
  H      -2.300348      5.093369      8.351396
  H       0.295552      4.761973      6.771370
  H       0.066220      4.778684      8.537841
  H       2.128738      1.474422      5.752895
  H       1.472993      3.071755      5.339117
  H       1.023736      1.425005      7.879331
  H       1.728594      3.059319      7.803483
  H      -2.214539      0.569689      9.140788
  H      -0.793390      0.254680      8.127534
  H      -1.881422      2.988394      9.022209
  H      -0.339957      2.256984      9.552708
  C      -3.863876      4.669421      6.208187
  C      -4.808493      3.618504      5.718443
  C      -5.933889      3.827765      5.015309
  C      -6.797046      2.723743      4.586959
  N      -6.270961      1.495465      4.573631
  C      -7.043213      0.490083      4.102050
  N      -8.276057      0.565717      3.635758
  C      -8.860953      1.797985      3.690459
  C     -10.205441      1.937852      3.267807
  C     -10.831273      3.163549      3.347858
  C     -10.140410      4.293677      3.846560
  C      -8.825320      4.188774      4.251254
  C      -8.152558      2.943006      4.178611
  C       0.172878      0.418873      4.350474
  C      -0.644950     -0.743038      4.838639
  C      -1.976958     -0.859022      4.690055
  C      -2.815637      0.069739      3.930155
  N      -2.708844      1.406786      4.121725
  C      -3.382052      2.229277      3.233499
  N      -4.169379      1.857630      2.266941
  C      -4.405302      0.516345      2.129274
  C      -5.325485      0.076086      1.154808
  C      -5.579135     -1.273809      1.008920
  C      -4.908444     -2.221041      1.814847
  C      -3.989431     -1.815340      2.762375
  C      -3.732346     -0.434306      2.955220
  C      -3.698265      0.416548      7.167428
  C      -4.684440      1.100307      8.079818
  C      -6.015570      0.901417      8.152196
  C      -6.777759     -0.113901      7.427877
  N      -6.137198     -1.218025      7.030835
  C      -6.877021     -2.184588      6.433184
  N      -8.174963     -2.183411      6.195532
  C      -8.846604     -1.045927      6.545628
  C     -10.228868     -0.947530      6.253416
  C     -10.912987      0.216159      6.533604
  C     -10.247698      1.319944      7.116508
  C      -8.906486      1.242766      7.431911
  C      -8.177782      0.056765      7.166877
  H      -3.813495      5.516424      5.490299
  H      -4.277514      5.108817      7.143554
  H      -4.583777      2.586403      5.998274
  H      -6.228217      4.841699      4.735169
  H      -6.579069     -0.500843      4.099077
  H     -10.719874      1.049542      2.899423
  H     -11.869740      3.267558      3.029044
  H     -10.653944      5.254233      3.908276
  H      -8.309031      5.065506      4.642679
  H       1.228607      0.122340      4.251744
  H      -0.169048      0.754206      3.354826
  H      -0.119753     -1.511436      5.411553
  H      -2.476022     -1.746783      5.083408
  H      -3.221365      3.296882      3.373079
  H      -5.830339      0.826874      0.546356
  H      -6.301778     -1.615419      0.266794
  H      -5.118862     -3.283176      1.684450
  H      -3.468508     -2.557088      3.366588
  H      -3.539635     -0.626047      7.499602
  H      -4.143950      0.332152      6.164315
  H      -4.265545      1.894314      8.705978
  H      -6.586140      1.556395      8.813160
  H      -6.322203     -3.077506      6.125884
  H     -10.714242     -1.802692      5.781978
  H     -11.974043      0.296244      6.291984
  H     -10.799769      2.240778      7.310031
  H      -8.401421      2.107506      7.862946
  N      -1.091984      3.781478      4.497344
  N      -0.988973      4.486637      3.529821
  H      -0.230008      5.203952      3.580490
92
Coordinates from ORCA-job orca E -6254.677652549834
  N      -2.564895      4.125936      6.534919
  Mo     -1.678053      2.420366      5.782595
  N      -2.422187      1.108084      7.089517
  C      -1.595368      0.938848      8.283612
  C      -1.048927      2.295252      8.715333
  N      -0.396326      2.938218      7.536804
  C      -0.389581      4.425535      7.615343
  C      -1.800783      4.975059      7.426633
  C       0.988397      2.395557      7.339111
  C       1.237007      2.151072      5.853851
  N       0.047665      1.513984      5.325914
  H      -1.724805      6.017427      7.056347
  H      -2.329330      5.042143      8.400779
  H       0.264486      4.773286      6.805318
  H       0.045348      4.754875      8.573775
  H       2.128363      1.515114      5.725536
  H       1.447891      3.107501      5.332530
  H       1.042749      1.432839      7.861745
  H       1.721853      3.078128      7.794744
  H      -2.177501      0.505910      9.113642
  H      -0.762515      0.236588      8.076147
  H      -1.880780      2.935604      9.035185
  H      -0.328004      2.213993      9.545631
  C      -3.866713      4.667527      6.199709
  C      -4.816713      3.617756      5.718184
  C      -5.932486      3.817719      4.997496
  C      -6.796736      2.712235      4.576578
  N      -6.271309      1.483567      4.570502
  C      -7.043533      0.476577      4.101402
  N      -8.274468      0.551856      3.630755
  C      -8.859049      1.784313      3.679977
  C     -10.202897      1.922746      3.254696
  C     -10.829436      3.148302      3.332165
  C     -10.139770      4.279691      3.829734
  C      -8.824782      4.176487      4.235298
  C      -8.151621      2.930880      4.165872
  C       0.176015      0.435251      4.342590
  C      -0.630898     -0.733263      4.832386
  C      -1.962466     -0.858798      4.687478
  C      -2.807650      0.065352      3.929251
  N      -2.708793      1.402978      4.120327
  C      -3.386012      2.221490      3.231741
  N      -4.169718      1.844767      2.264041
  C      -4.398722      0.502286      2.127584
  C      -5.316287      0.057658      1.152644
  C      -5.564202     -1.293382      1.007286
  C      -4.889583     -2.236888      1.814473
  C      -3.973246     -1.826567      2.762459
  C      -3.722133     -0.444568      2.955000
  C      -3.695244      0.401693      7.163502
  C      -4.668036      1.089081      8.087347
  C      -6.000442      0.901585      8.167592
  C      -6.775424     -0.104188      7.442764
  N      -6.148398     -1.215990      7.045979
  C      -6.899857     -2.172872      6.447346
  N      -8.197792     -2.155764      6.208808
  C      -8.855005     -1.009418      6.558076
  C     -10.234936     -0.892156      6.262146
  C     -10.903299      0.281455      6.539345
  C     -10.224420      1.375779      7.124192
  C      -8.885381      1.280019      7.443965
  C      -8.172675      0.084027      7.180722
  H      -3.787551      5.493555      5.459604
  H      -4.289458      5.138564      7.114693
  H      -4.601944      2.589122      6.019428
  H      -6.222552      4.828445      4.700730
  H      -6.579478     -0.514337      4.101543
  H     -10.716743      1.033918      2.886809
  H     -11.867650      3.251190      3.012160
  H     -10.654408      5.239747      3.889955
  H      -8.308785      5.054202      4.625048
  H       1.234107      0.147322      4.243507
  H      -0.169280      0.766761      3.346836
  H      -0.097081     -1.498158      5.401978
  H      -2.454413     -1.750740      5.080290
  H      -3.233331      3.289961      3.370318
  H      -5.823882      0.806245      0.543724
  H      -6.284922     -1.638783      0.265073
  H      -5.095346     -3.299933      1.684003
  H      -3.449217     -2.565826      3.367088
  H      -3.539626     -0.642598      7.491693
  H      -4.148926      0.321952      6.163505
  H      -4.238221      1.874121      8.717139
  H      -6.560742      1.557041      8.836928
  H      -6.356674     -3.072971      6.140193
  H     -10.730972     -1.741129      5.790643
  H     -11.962189      0.376848      6.293889
  H     -10.764057      2.304531      7.315029
  H      -8.369965      2.136823      7.878528
  N      -1.133570      3.807794      4.511899
  N      -1.069550      4.521206      3.545863
  H      -0.311900      5.240984      3.575595
92
Coordinates from ORCA-job orca E -6254.677720441014
  N      -2.569796      4.119617      6.550844
  Mo     -1.682216      2.420426      5.783445
  N      -2.422124      1.100257      7.083965
  C      -1.587524      0.924039      8.271670
  C      -1.046769      2.279640      8.713359
  N      -0.397793      2.933655      7.538455
  C      -0.395597      4.420392      7.628900
  C      -1.809455      4.965232      7.448921
  C       0.989066      2.398205      7.334527
  C       1.233621      2.158994      5.847736
  N       0.044226      1.520991      5.321239
  H      -1.739940      6.010653      7.086665
  H      -2.335726      5.020968      8.424974
  H       0.253891      4.776612      6.818762
  H       0.042198      4.742926      8.588260
  H       2.125612      1.524970      5.714783
  H       1.440765      3.117373      5.328614
  H       1.051514      1.435147      7.855641
  H       1.720546      3.084268      7.788004
  H      -2.161528      0.477843      9.100189
  H      -0.750751      0.230817      8.050293
  H      -1.880441      2.915316      9.037130
  H      -0.325099      2.195179      9.542707
  C      -3.864323      4.668505      6.198657
  C      -4.817696      3.620249      5.721848
  C      -5.926089      3.814941      4.988425
  C      -6.790521      2.708010      4.572417
  N      -6.265980      1.478846      4.575391
  C      -7.036707      0.469855      4.108278
  N      -8.266900      0.542722      3.635502
  C      -8.851393      1.775267      3.677817
  C     -10.195174      1.911024      3.251019
  C     -10.822056      3.136847      3.321446
  C     -10.132727      4.271122      3.812846
  C      -8.817694      4.170701      4.219125
  C      -8.144317      2.924977      4.157276
  C       0.173706      0.441689      4.338267
  C      -0.629465     -0.729471      4.828217
  C      -1.961308     -0.856578      4.684587
  C      -2.809058      0.066356      3.928457
  N      -2.714158      1.403939      4.120917
  C      -3.393783      2.221374      3.233649
  N      -4.177273      1.843811      2.265837
  C      -4.403054      0.500741      2.128513
  C      -5.320729      0.055328      1.154257
  C      -5.564451     -1.296270      1.006195
  C      -4.884459     -2.238862      1.809788
  C      -3.968369     -1.827380      2.757604
  C      -3.722278     -0.445201      2.953676
  C      -3.697344      0.397887      7.162163
  C      -4.664152      1.086945      8.091755
  C      -5.996137      0.900410      8.178714
  C      -6.775272     -0.103309      7.454865
  N      -6.153999     -1.220554      7.065358
  C      -6.909304     -2.174464      6.466738
  N      -8.206161     -2.149545      6.222463
  C      -8.857318     -0.997610      6.565207
  C     -10.235235     -0.871917      6.263720
  C     -10.896714      0.306933      6.535347
  C     -10.212779      1.398086      7.120269
  C      -8.875571      1.294254      7.445272
  C      -8.170205      0.092778      7.187412
  H      -3.770915      5.484630      5.448818
  H      -4.290562      5.154338      7.103856
  H      -4.607739      2.595276      6.039463
  H      -6.211544      4.823593      4.680143
  H      -6.572521     -0.521021      4.114487
  H     -10.708737      1.020234      2.887553
  H     -11.860201      3.237690      3.000570
  H     -10.647999      5.231134      3.868249
  H      -8.302591      5.051125      4.603998
  H       1.232562      0.157148      4.237813
  H      -0.173452      0.772763      3.343017
  H      -0.093270     -1.494970      5.394573
  H      -2.450667     -1.751031      5.075017
  H      -3.243402      3.290042      3.371880
  H      -5.830851      0.803730      0.547210
  H      -6.285454     -1.642537      0.264671
  H      -5.085366     -3.302467      1.676271
  H      -3.440846     -2.566988      3.358660
  H      -3.543339     -0.646791      7.489243
  H      -4.154682      0.322231      6.163505
  H      -4.230625      1.870449      8.720678
  H      -6.552875      1.554853      8.852160
  H      -6.370747     -3.078863      6.164155
  H     -10.735228     -1.719073      5.793096
  H     -11.954011      0.408872      6.285726
  H     -10.746990      2.330924      7.306387
  H      -8.355849      2.148304      7.880058
  N      -1.157415      3.821648      4.519842
  N      -1.118696      4.541047      3.556053
  H      -0.363959      5.264154      3.574590
92
Coordinates from ORCA-job orca E -6254.677882212247
  N      -2.576021      4.108339      6.580226
  Mo     -1.688483      2.420948      5.781705
  N      -2.426184      1.085314      7.066678
  C      -1.581312      0.895991      8.245462
  C      -1.048839      2.248138      8.707419
  N      -0.400971      2.922078      7.542338
  C      -0.404232      4.407266      7.654713
  C      -1.821146      4.946762      7.488832
  C       0.988462      2.397823      7.329185
  C       1.229389      2.173030      5.839928
  N       0.040018      1.538615      5.308669
  H      -1.760759      5.996926      7.139775
  H      -2.343390      4.985113      8.467819
  H       0.239106      4.778164      6.846130
  H       0.037648      4.716803      8.616437
  H       2.120913      1.540019      5.700029
  H       1.434517      3.135836      5.328697
  H       1.063037      1.433043      7.845544
  H       1.717169      3.087722      7.781478
  H      -2.143867      0.427306      9.069203
  H      -0.738866      0.217133      8.002601
  H      -1.884870      2.877889      9.035276
  H      -0.328938      2.154925      9.537415
  C      -3.859249      4.668362      6.204728
  C      -4.816061      3.623793      5.730089
  C      -5.910606      3.808386      4.973636
  C      -6.772340      2.696731      4.565033
  N      -6.248332      1.467236      4.587185
  C      -7.014775      0.452921      4.125293
  N      -8.243264      0.518772      3.646710
  C      -8.828619      1.750910      3.673181
  C     -10.172258      1.879774      3.242716
  C     -10.800584      3.105718      3.295921
  C     -10.112676      4.247036      3.772689
  C      -8.797991      4.153515      4.182096
  C      -8.123524      2.907944      4.138936
  C       0.174186      0.457994      4.326297
  C      -0.619013     -0.720293      4.815884
  C      -1.951057     -0.850486      4.672523
  C      -2.803466      0.069246      3.919536
  N      -2.716477      1.407014      4.114058
  C      -3.403403      2.221229      3.230543
  N      -4.188871      1.841608      2.264519
  C      -4.405853      0.496917      2.124519
  C      -5.324457      0.048269      1.153178
  C      -5.556741     -1.304976      0.999436
  C      -4.863378     -2.244375      1.794856
  C      -3.947566     -1.828934      2.741599
  C      -3.713867     -0.445970      2.944120
  C      -3.706655      0.392944      7.149968
  C      -4.660675      1.083975      8.093093
  C      -5.991204      0.898972      8.196675
  C      -6.782366     -0.098547      7.475707
  N      -6.175460     -1.225910      7.094696
  C      -6.942721     -2.172071      6.498215
  N      -8.238377     -2.129984      6.250310
  C      -8.875043     -0.968078      6.586943
  C     -10.250967     -0.825033      6.284667
  C     -10.896961      0.362985      6.553405
  C     -10.198726      1.447088      7.134916
  C      -8.862715      1.327043      7.459232
  C      -8.173925      0.115082      7.204977
  H      -3.745020      5.473894      5.445441
  H      -4.291505      5.170998      7.097316
  H      -4.612310      2.606423      6.072116
  H      -6.188456      4.813080      4.646044
  H      -6.548131     -0.536752      4.142976
  H     -10.684363      0.983872      2.890002
  H     -11.838336      3.201260      2.972185
  H     -10.629268      5.207013      3.815200
  H      -8.286001      5.040804      4.555333
  H       1.235284      0.183451      4.222956
  H      -0.177918      0.787431      3.332447
  H      -0.079217     -1.486374      5.377538
  H      -2.435705     -1.749642      5.058438
  H      -3.258138      3.290315      3.368247
  H      -5.842610      0.795385      0.551394
  H      -6.278953     -1.654197      0.260492
  H      -5.052209     -3.309505      1.655816
  H      -3.412242     -2.568727      3.335439
  H      -3.557750     -0.653515      7.472014
  H      -4.171173      0.331755      6.153472
  H      -4.218183      1.863779      8.720133
  H      -6.538673      1.549845      8.881305
  H      -6.416140     -3.085335      6.201651
  H     -10.762082     -1.667082      5.816751
  H     -11.953095      0.477727      6.304457
  H     -10.721286      2.387012      7.318444
  H      -8.330578      2.175170      7.890423
  N      -1.212741      3.853420      4.535150
  N      -1.236971      4.590753      3.582697
  H      -0.490309      5.322151      3.576599
92
Coordinates from ORCA-job orca E -6254.676264550069
  N      -2.560406      4.104020      6.584044
  Mo     -1.678494      2.420758      5.763766
  N      -2.431860      1.077259      7.029842
  C      -1.584143      0.877407      8.206791
  C      -1.049392      2.224611      8.685500
  N      -0.391308      2.909997      7.531353
  C      -0.390845      4.393964      7.657153
  C      -1.806396      4.937274      7.497022
  C       0.997656      2.387821      7.316208
  C       1.239999      2.174636      5.826074
  N       0.049293      1.548767      5.286856
  H      -1.746680      5.988980      7.152953
  H      -2.326729      4.970555      8.477159
  H       0.252246      4.770466      6.850890
  H       0.053116      4.694149      8.620925
  H       2.128350      1.537782      5.684133
  H       1.449920      3.139845      5.321947
  H       1.075820      1.421532      7.829291
  H       1.726391      3.077335      7.769413
  H      -2.143789      0.395989      9.025061
  H      -0.740459      0.204166      7.953120
  H      -1.884267      2.856072      9.012070
  H      -0.335529      2.119804      9.519350
  C      -3.832210      4.674890      6.188584
  C      -4.794117      3.633426      5.720058
  C      -5.875251      3.807957      4.942246
  C      -6.737397      2.691048      4.548791
  N      -6.218548      1.459966      4.600607
  C      -6.985008      0.439181      4.154327
  N      -8.211907      0.498070      3.669844
  C      -8.792919      1.732290      3.668142
  C     -10.135670      1.856100      3.232508
  C     -10.759685      3.085134      3.255298
  C     -10.067954      4.234795      3.705701
  C      -8.754518      4.146041      4.120469
  C      -8.084814      2.897479      4.109284
  C       0.185954      0.463765      4.307946
  C      -0.590149     -0.722303      4.806009
  C      -1.925725     -0.848489      4.692282
  C      -2.797586      0.083007      3.979101
  N      -2.706144      1.417444      4.195195
  C      -3.424432      2.245451      3.351305
  N      -4.244059      1.882746      2.406811
  C      -4.461780      0.539860      2.247676
  C      -5.413558      0.107366      1.301793
  C      -5.644535     -1.243704      1.126670
  C      -4.917078     -2.195476      1.874995
  C      -3.970187     -1.795412      2.798018
  C      -3.736860     -0.415974      3.022911
  C      -3.716422      0.392517      7.108364
  C      -4.668912      1.081409      8.056514
  C      -5.996779      0.886897      8.168866
  C      -6.786630     -0.116240      7.452568
  N      -6.180815     -1.249260      7.088685
  C      -6.947782     -2.199765      6.497724
  N      -8.241604     -2.156145      6.242412
  C      -8.877418     -0.989481      6.563657
  C     -10.252039     -0.846433      6.255909
  C     -10.896465      0.345129      6.511983
  C     -10.197459      1.434206      7.083742
  C      -8.862273      1.315146      7.411580
  C      -8.176018      0.098571      7.171940
  H      -3.699811      5.469946      5.420171
  H      -4.267622      5.194384      7.069640
  H      -4.597452      2.625297      6.086866
  H      -6.141692      4.807166      4.589705
  H      -6.520355     -0.550940      4.193708
  H     -10.650214      0.953863      2.900117
  H     -11.796409      3.176790      2.927217
  H     -10.580828      5.197536      3.724269
  H      -8.242008      5.041433      4.473194
  H       1.249211      0.202462      4.194758
  H      -0.179718      0.787664      3.317527
  H      -0.038964     -1.493530      5.348776
  H      -2.401055     -1.752652      5.078622
  H      -3.275210      3.312029      3.501706
  H      -5.956160      0.864773      0.735489
  H      -6.392285     -1.580765      0.407758
  H      -5.102517     -3.258828      1.718728
  H      -3.411803     -2.547526      3.354052
  H      -3.572276     -0.655180      7.426858
  H      -4.180562      0.345917      6.110737
  H      -4.227370      1.864086      8.680589
  H      -6.545353      1.532898      8.857401
  H      -6.422041     -3.117754      6.214902
  H     -10.763570     -1.691861      5.794505
  H     -11.952111      0.458858      6.260532
  H     -10.719479      2.376339      7.257144
  H      -8.327860      2.166587      7.833267
  N      -1.265437      3.875567      4.521666
  N      -1.372207      4.636226      3.592207
  H      -0.640321      5.381211      3.556569
92
Coordinates from ORCA-job orca E -6254.678031048880
  N      -2.535081      4.129567      6.608988
  Mo     -1.671553      2.441664      5.774420
  N      -2.451990      1.098864      7.023045
  C      -1.604356      0.887189      8.200873
  C      -1.050800      2.226763      8.689427
  N      -0.378006      2.912172      7.542135
  C      -0.360027      4.395521      7.673035
  C      -1.769602      4.955325      7.518281
  C       1.004436      2.377269      7.324442
  C       1.244971      2.170591      5.833823
  N       0.046758      1.562541      5.290195
  H      -1.701243      6.006480      7.173949
  H      -2.285235      4.994246      8.500722
  H       0.285732      4.767012      6.866528
  H       0.089425      4.688463      8.636588
  H       2.124498      1.521956      5.690655
  H       1.468084      3.135009      5.334294
  H       1.074710      1.408682      7.834443
  H       1.741145      3.058118      7.778230
  H      -2.168000      0.405430      9.016229
  H      -0.767393      0.207044      7.943271
  H      -1.877369      2.868909      9.015828
  H      -0.341460      2.106585      9.525090
  C      -3.802387      4.710877      6.217086
  C      -4.774480      3.676378      5.756150
  C      -5.851761      3.854596      4.973686
  C      -6.721859      2.738839      4.594268
  N      -6.212723      1.504606      4.665798
  C      -6.985990      0.482958      4.235279
  N      -8.214692      0.541918      3.754338
  C      -8.786328      1.780363      3.733496
  C     -10.129811      1.907040      3.300397
  C     -10.743824      3.141239      3.301261
  C     -10.040926      4.293512      3.727032
  C      -8.727116      4.201752      4.140170
  C      -8.067565      2.947910      4.151276
  C       0.175470      0.472838      4.313524
  C      -0.607782     -0.707374      4.814470
  C      -1.942293     -0.831864      4.681655
  C      -2.804044      0.077299      3.929181
  N      -2.711824      1.418821      4.098107
  C      -3.422205      2.216705      3.219351
  N      -4.236339      1.822648      2.282434
  C      -4.454324      0.475037      2.168572
  C      -5.400030      0.010347      1.232300
  C      -5.629291     -1.346049      1.101147
  C      -4.905896     -2.271226      1.885319
  C      -3.965396     -1.839576      2.801157
  C      -3.734491     -0.453186      2.981267
  C      -3.738074      0.417063      7.090603
  C      -4.699384      1.096692      8.038181
  C      -6.024044      0.883954      8.149816
  C      -6.800133     -0.130483      7.433489
  N      -6.181010     -1.259084      7.079771
  C      -6.935154     -2.221099      6.490324
  N      -8.227978     -2.192237      6.229894
  C      -8.878086     -1.031241      6.542708
  C     -10.253837     -0.905616      6.232469
  C     -10.912761      0.279169      6.482710
  C     -10.227226      1.379727      7.049276
  C      -8.890970      1.278214      7.378411
  C      -8.190629      0.068109      7.146329
  H      -3.665045      5.504621      5.447379
  H      -4.230674      5.235827      7.098436
  H      -4.582905      2.672429      6.131522
  H      -6.106166      4.852108      4.608506
  H      -6.528595     -0.509873      4.292033
  H     -10.652437      1.002523      2.987334
  H     -11.780815      3.235045      2.974677
  H     -10.545477      5.260821      3.728448
  H      -8.208250      5.100549      4.474466
  H       1.237643      0.207192      4.201875
  H      -0.188202      0.795845      3.322311
  H      -0.067949     -1.473556      5.375156
  H      -2.423140     -1.728641      5.078651
  H      -3.270101      3.287632      3.330685
  H      -5.938693      0.747965      0.636862
  H      -6.372662     -1.707283      0.389466
  H      -5.087892     -3.339724      1.763991
  H      -3.412287     -2.574135      3.385136
  H      -3.595364     -0.631735      7.404861
  H      -4.197122      0.382386      6.090014
  H      -4.267561      1.884817      8.662247
  H      -6.582956      1.521429      8.838163
  H      -6.397194     -3.133901      6.213742
  H     -10.754733     -1.759000      5.773982
  H     -11.969752      0.378537      6.230804
  H     -10.761124      2.315988      7.218069
  H      -8.365787      2.138389      7.793987
  N      -1.304406      3.903860      4.526906
  N      -1.474120      4.692822      3.631107
  H      -0.754423      5.448489      3.582110
92
Coordinates from ORCA-job orca E -6254.676365511904
  N      -2.603157      4.083844      6.618952
  Mo     -1.693437      2.427390      5.775815
  N      -2.449514      1.056498      7.009288
  C      -1.603574      0.834583      8.183146
  C      -1.085435      2.175205      8.696048
  N      -0.427944      2.893914      7.563534
  C      -0.445607      4.374596      7.718700
  C      -1.864555      4.908310      7.552537
  C       0.968289      2.391377      7.354036
  C       1.226986      2.213258      5.862397
  N       0.048665      1.584516      5.299734
  H      -1.808744      5.966173      7.226546
  H      -2.397139      4.921755      8.526548
  H       0.202015      4.772389      6.926327
  H      -0.015142      4.662096      8.692384
  H       2.124956      1.591331      5.714781
  H       1.428629      3.192057      5.381703
  H       1.049400      1.413790      7.845005
  H       1.683885      3.077376      7.832642
  H      -2.164104      0.333439      8.988908
  H      -0.754449      0.171563      7.919981
  H      -1.930962      2.786742      9.034943
  H      -0.374969      2.058883      9.530961
  C      -3.869141      4.651316      6.207117
  C      -4.816809      3.600755      5.720050
  C      -5.885964      3.781212      4.926747
  C      -6.713832      2.655924      4.482441
  N      -6.151177      1.443498      4.473336
  C      -6.872315      0.422378      3.957299
  N      -8.094086      0.463247      3.460242
  C      -8.722147      1.672690      3.522230
  C     -10.060721      1.773108      3.069805
  C     -10.728470      2.976677      3.146963
  C     -10.085712      4.124487      3.669324
  C      -8.776489      4.059612      4.101058
  C      -8.062452      2.837125      4.035102
  C       0.205113      0.511238      4.311732
  C      -0.580833     -0.673570      4.793445
  C      -1.911191     -0.808276      4.640255
  C      -2.757305      0.096312      3.862252
  N      -2.655312      1.439778      4.011362
  C      -3.327402      2.230778      3.094863
  N      -4.111057      1.825605      2.137554
  C      -4.347170      0.480510      2.046324
  C      -5.268447      0.008707      1.088210
  C      -5.519229     -1.345619      0.983619
  C      -4.842031     -2.264791      1.815739
  C      -3.923131     -1.827257      2.749610
  C      -3.670854     -0.440993      2.901794
  C      -3.739035      0.383416      7.086031
  C      -4.643917      1.034749      8.104632
  C      -5.969436      0.858078      8.268242
  C      -6.819212     -0.074045      7.527901
  N      -6.259696     -1.178737      7.027513
  C      -7.079705     -2.058610      6.399782
  N      -8.384948     -1.969738      6.225224
  C      -8.975936     -0.827897      6.689906
  C     -10.364123     -0.638220      6.484826
  C     -10.968656      0.531449      6.893938
  C     -10.214943      1.550636      7.521879
  C      -8.864861      1.382436      7.752406
  C      -8.218286      0.185543      7.356564
  H      -3.729519      5.448685      5.441281
  H      -4.319850      5.167748      7.081982
  H      -4.616797      2.587848      6.082449
  H      -6.156966      4.782374      4.583452
  H      -6.374915     -0.552501      3.951900
  H     -10.537083      0.872579      2.680541
  H     -11.762618      3.049387      2.806225
  H     -10.632413      5.066696      3.728794
  H      -8.300042      4.950945      4.509945
  H       1.270307      0.250731      4.216481
  H      -0.144255      0.840262      3.317016
  H      -0.043270     -1.433996      5.364979
  H      -2.396999     -1.703411      5.033740
  H      -3.164420      3.302684      3.188055
  H      -5.774097      0.739978      0.456974
  H      -6.243735     -1.711414      0.255006
  H      -5.045247     -3.331721      1.716637
  H      -3.401974     -2.551739      3.373554
  H      -3.601798     -0.681180      7.347693
  H      -4.234927      0.391408      6.102835
  H      -4.159990      1.771202      8.753251
  H      -6.469522      1.470651      9.021337
  H      -6.588608     -2.950811      5.996730
  H     -10.919239     -1.428594      5.978489
  H     -12.035349      0.683089      6.721322
  H     -10.706393      2.478939      7.816556
  H      -8.289533      2.182101      8.219754
  N      -1.307977      3.912328      4.557777
  N      -1.444111      4.702799      3.656841
  H      -0.719572      5.454735      3.626289
92
Coordinates from ORCA-job orca E -6254.677048877275
  N      -2.604414      4.098631      6.597512
  Mo     -1.696349      2.439268      5.758235
  N      -2.456921      1.065798      6.986836
  C      -1.617925      0.841243      8.164224
  C      -1.102225      2.178871      8.682487
  N      -0.438673      2.897368      7.554305
  C      -0.452326      4.377586      7.711925
  C      -1.867152      4.918518      7.536530
  C       0.957443      2.391729      7.350538
  C       1.221077      2.218404      5.858939
  N       0.045015      1.588924      5.291235
  H      -1.802354      5.975996      7.211123
  H      -2.406615      4.934926      8.506639
  H       0.201979      4.774279      6.924461
  H      -0.027224      4.661889      8.688895
  H       2.120567      1.598514      5.711875
  H       1.422317      3.198888      5.381741
  H       1.033034      1.411539      7.837182
  H       1.672112      3.073685      7.836243
  H      -2.183167      0.339181      8.966156
  H      -0.767724      0.178573      7.904201
  H      -1.948858      2.789944      9.019689
  H      -0.395727      2.059670      9.520296
  C      -3.859247      4.678345      6.168459
  C      -4.819613      3.632308      5.692802
  C      -5.893061      3.814758      4.905678
  C      -6.758391      2.700990      4.504161
  N      -6.248216      1.467168      4.562825
  C      -7.017613      0.450137      4.111256
  N      -8.236183      0.516679      3.608970
  C      -8.810256      1.754244      3.600373
  C     -10.144063      1.888240      3.142650
  C     -10.759292      3.121875      3.156442
  C     -10.067486      4.266547      3.619613
  C      -8.761858      4.167802      4.055640
  C      -8.100731      2.914163      4.052428
  C       0.207550      0.512948      4.307488
  C      -0.551674     -0.686284      4.798303
  C      -1.878120     -0.858730      4.650506
  C      -2.753527      0.033603      3.892037
  N      -2.730390      1.371019      4.106767
  C      -3.410708      2.168085      3.201626
  N      -4.129422      1.767189      2.192579
  C      -4.291115      0.417606      2.033386
  C      -5.145311     -0.057861      1.016316
  C      -5.328747     -1.417092      0.852032
  C      -4.652243     -2.336611      1.684852
  C      -3.795801     -1.894303      2.674046
  C      -3.609674     -0.505502      2.882316
  C      -3.745188      0.388971      7.057852
  C      -4.653980      1.039230      8.073350
  C      -5.978057      0.856305      8.244117
  C      -6.828765     -0.087998      7.520420
  N      -6.267326     -1.191521      7.018478
  C      -7.090057     -2.085171      6.414003
  N      -8.399069     -2.011245      6.263154
  C      -8.993107     -0.872204      6.730035
  C     -10.387340     -0.700393      6.551394
  C     -10.997932      0.463879      6.966720
  C     -10.244548      1.495060      7.575161
  C      -8.888098      1.344724      7.779235
  C      -8.234100      0.154605      7.374763
  H      -3.705237      5.462385      5.391554
  H      -4.306806      5.213711      7.033199
  H      -4.631842      2.620674      6.063060
  H      -6.149982      4.813791      4.545329
  H      -6.563735     -0.544241      4.161183
  H     -10.659625      0.989801      2.801428
  H     -11.789865      3.221123      2.811582
  H     -10.573031      5.233249      3.629353
  H      -8.245733      5.057241      4.418097
  H       1.275804      0.267695      4.206361
  H      -0.151883      0.832629      3.313460
  H       0.009970     -1.438216      5.357989
  H      -2.333223     -1.777453      5.025479
  H      -3.314304      3.241286      3.352352
  H      -5.657673      0.673648      0.390878
  H      -6.003178     -1.786759      0.078701
  H      -4.807052     -3.406741      1.542365
  H      -3.275484     -2.615123      3.302573
  H      -3.605197     -0.675153      7.320811
  H      -4.236877      0.389870      6.071663
  H      -4.172628      1.781474      8.717276
  H      -6.476111      1.472115      8.995654
  H      -6.599252     -2.979443      6.015637
  H     -10.942906     -1.500554      6.061184
  H     -12.069764      0.601309      6.815327
  H     -10.741604      2.418132      7.876884
  H      -8.314393      2.153227      8.232986
  N      -1.295013      3.928954      4.550011
  N      -1.422202      4.723235      3.650319
  H      -0.682045      5.459545      3.613920
92
Coordinates from ORCA-job orca E -6254.678136781275
  N      -2.543807      4.120829      6.587862
  Mo     -1.681241      2.424481      5.768824
  N      -2.453107      1.095483      7.037932
  C      -1.606659      0.897989      8.217891
  C      -1.055025      2.240668      8.690371
  N      -0.387031      2.911515      7.533728
  C      -0.368067      4.394985      7.650300
  C      -1.775624      4.955165      7.487763
  C       0.995293      2.373246      7.322673
  C       1.233975      2.162813      5.832739
  N       0.039610      1.542038      5.292957
  H      -1.701626      6.001365      7.129977
  H      -2.293436      5.008652      8.468208
  H       0.278791      4.758129      6.840767
  H       0.079955      4.697489      8.611570
  H       2.120193      1.523987      5.686931
  H       1.444717      3.128895      5.331410
  H       1.060774      1.404341      7.832774
  H       1.731268      3.053093      7.779011
  H      -2.170811      0.427102      9.039373
  H      -0.769696      0.214835      7.969535
  H      -1.882144      2.883220      9.015391
  H      -0.342205      2.130289      9.524371
  C      -3.792849      4.713863      6.162716
  C      -4.783619      3.680596      5.731913
  C      -5.859545      3.867246      4.949843
  C      -6.757701      2.767307      4.590956
  N      -6.276799      1.523442      4.672452
  C      -7.078275      0.516172      4.259673
  N      -8.305010      0.600419      3.777163
  C      -8.846689      1.852864      3.741960
  C     -10.185718      2.010096      3.305502
  C     -10.767091      3.260126      3.293213
  C     -10.035809      4.397918      3.709896
  C      -8.726273      4.275500      4.128201
  C      -8.099642      3.004836      4.151319
  C       0.180250      0.450359      4.320570
  C      -0.593121     -0.733922      4.822024
  C      -1.925115     -0.867205      4.689389
  C      -2.785108      0.049270      3.942904
  N      -2.699468      1.388309      4.135782
  C      -3.415034      2.197743      3.271732
  N      -4.211701      1.814728      2.315577
  C      -4.413159      0.468689      2.168036
  C      -5.335461      0.014781      1.202612
  C      -5.556052     -1.339833      1.045380
  C      -4.849651     -2.275534      1.833263
  C      -3.929810     -1.855466      2.774466
  C      -3.704637     -0.470363      2.977998
  C      -3.741274      0.419469      7.120360
  C      -4.702853      1.107950      8.058496
  C      -6.027498      0.893345      8.166559
  C      -6.790411     -0.143600      7.469926
  N      -6.154047     -1.269151      7.135069
  C      -6.892351     -2.252902      6.562369
  N      -8.183403     -2.246000      6.293506
  C      -8.850623     -1.089044      6.583258
  C     -10.225596     -0.988571      6.259694
  C     -10.905347      0.188290      6.491344
  C     -10.242639      1.304763      7.053993
  C      -8.907507      1.228509      7.394764
  C      -8.183913      0.029075      7.177621
  H      -3.632396      5.471780      5.361255
  H      -4.215428      5.284159      7.017481
  H      -4.612763      2.679964      6.127314
  H      -6.092008      4.862036      4.562983
  H      -6.639667     -0.484051      4.314573
  H     -10.731132      1.116595      2.999487
  H     -11.800582      3.377763      2.963285
  H     -10.514682      5.378129      3.700200
  H      -8.182426      5.161545      4.457021
  H       1.244417      0.191083      4.212888
  H      -0.182787      0.767233      3.327407
  H      -0.046629     -1.494882      5.383921
  H      -2.403575     -1.766211      5.083842
  H      -3.292636      3.267048      3.420405
  H      -5.866589      0.759287      0.609057
  H      -6.280959     -1.692568      0.310731
  H      -5.029786     -3.342149      1.694058
  H      -3.385414     -2.595243      3.360448
  H      -3.601357     -0.628850      7.440116
  H      -4.204844      0.372088      6.122861
  H      -4.275521      1.908732      8.669195
  H      -6.593935      1.546164      8.833470
  H      -6.341399     -3.163885      6.306739
  H     -10.709687     -1.855569      5.808736
  H     -11.962086      0.267452      6.231183
  H     -10.793513      2.232950      7.212761
  H      -8.402161      2.100862      7.809153
  N      -1.326200      3.880263      4.507744
  N      -1.518083      4.668947      3.614760
  H      -0.787462      5.411044      3.533186
92
Coordinates from ORCA-job orca E -6254.677840077647
  N      -2.551338      4.112374      6.632264
  Mo     -1.668887      2.451769      5.761222
  N      -2.440921      1.081536      6.985202
  C      -1.595242      0.849587      8.159747
  C      -1.053828      2.179298      8.678468
  N      -0.387205      2.895383      7.548288
  C      -0.384068      4.374380      7.713640
  C      -1.796388      4.926393      7.561516
  C       1.001758      2.379527      7.324411
  C       1.247826      2.220481      5.828912
  N       0.061098      1.604542      5.266901
  H      -1.730823      5.983420      7.235389
  H      -2.319702      4.945464      8.540163
  H       0.263052      4.770320      6.919841
  H       0.056433      4.649784      8.686501
  H       2.140729      1.595295      5.666157
  H       1.449727      3.203969      5.358714
  H       1.076289      1.395397      7.803150
  H       1.729225      3.051890      7.804934
  H      -2.158303      0.348564      8.963964
  H      -0.754093      0.179446      7.890774
  H      -1.886732      2.804632      9.021883
  H      -0.343355      2.045662      9.511055
  C      -3.798932      4.706679      6.207178
  C      -4.775765      3.674764      5.741044
  C      -5.840772      3.868107      4.945729
  C      -6.717220      2.765371      4.540321
  N      -6.220443      1.525086      4.590753
  C      -7.001743      0.520203      4.133033
  N      -8.221426      0.603785      3.633113
  C      -8.778197      1.849763      3.625239
  C     -10.111157      2.003005      3.169285
  C     -10.708462      3.245447      3.182465
  C      -9.999608      4.379673      3.645157
  C      -8.696536      4.261304      4.084256
  C      -8.053944      2.998362      4.082495
  C       0.208410      0.533162      4.273060
  C      -0.540208     -0.667888      4.772926
  C      -1.873195     -0.823337      4.665679
  C      -2.772511      0.062477      3.926196
  N      -2.705980      1.408605      4.077829
  C      -3.484346      2.179305      3.231908
  N      -4.330562      1.754013      2.338354
  C      -4.511729      0.400814      2.239904
  C      -5.481667     -0.097592      1.345804
  C      -5.676442     -1.460403      1.231846
  C      -4.895375     -2.360030      1.990608
  C      -3.929836     -1.896185      2.862954
  C      -3.730288     -0.501252      3.024723
  C      -3.732810      0.412207      7.052893
  C      -4.674803      1.072491      8.031066
  C      -5.998633      0.862148      8.157791
  C      -6.786041     -0.143090      7.441555
  N      -6.169945     -1.263327      7.055090
  C      -6.931941     -2.219001      6.465611
  N      -8.228460     -2.188796      6.225839
  C      -8.876143     -1.035824      6.570458
  C     -10.256622     -0.909297      6.281324
  C     -10.917334      0.266126      6.568169
  C     -10.229196      1.355605      7.152733
  C      -8.887817      1.253348      7.460168
  C      -8.183481      0.054030      7.186794
  H      -3.634210      5.483197      5.423736
  H      -4.235118      5.255407      7.069009
  H      -4.600278      2.667708      6.116774
  H      -6.076786      4.869084      4.577415
  H      -6.557246     -0.479334      4.175531
  H     -10.639148      1.112032      2.827437
  H     -11.737259      3.359706      2.837038
  H     -10.490734      5.353798      3.654692
  H      -8.170715      5.144262      4.448564
  H       1.275177      0.292848      4.149164
  H      -0.172617      0.858712      3.289537
  H       0.025808     -1.419491      5.327942
  H      -2.326258     -1.725815      5.081798
  H      -3.363814      3.255284      3.331151
  H      -6.067249      0.619895      0.770415
  H      -6.436194     -1.847652      0.551774
  H      -5.053384     -3.433840      1.883519
  H      -3.327581     -2.610708      3.423635
  H      -3.598971     -0.648779      7.329402
  H      -4.209120      0.412785      6.060343
  H      -4.231291      1.848904      8.661554
  H      -6.546157      1.494047      8.859856
  H      -6.398025     -3.128340      6.170748
  H     -10.760539     -1.754816      5.811733
  H     -11.978539      0.365654      6.334559
  H     -10.765526      2.283850      7.354988
  H      -8.362901      2.105892      7.891321
  N      -1.346937      3.960126      4.553826
  N      -1.577122      4.788675      3.706560
  H      -0.859091      5.544334      3.641649
92
Coordinates from ORCA-job orca E -6254.678150331546
  N      -2.590692      4.089447      6.622678
  Mo     -1.696460      2.429325      5.763501
  N      -2.456482      1.059808      6.994948
  C      -1.612581      0.835587      8.170164
  C      -1.085831      2.171526      8.683780
  N      -0.422961      2.885621      7.551914
  C      -0.426152      4.365323      7.709150
  C      -1.839759      4.912576      7.547877
  C       0.968570      2.373171      7.339500
  C       1.222306      2.210955      5.845789
  N       0.040981      1.587307      5.281134
  H      -1.773840      5.967031      7.213291
  H      -2.368249      4.938540      8.523464
  H       0.222121      4.758527      6.914896
  H       0.010134      4.648019      8.681711
  H       2.119694      1.590939      5.687900
  H       1.420688      3.194740      5.374337
  H       1.040599      1.389106      7.818956
  H       1.689787      3.047624      7.826145
  H      -2.175817      0.337215      8.975780
  H      -0.766987      0.168064      7.907221
  H      -1.926652      2.788625      9.024570
  H      -0.375890      2.048516      9.518089
  C      -3.829827      4.682706      6.174274
  C      -4.808131      3.642074      5.721949
  C      -5.871311      3.829840      4.922659
  C      -6.737913      2.718478      4.519798
  N      -6.224448      1.486213      4.577161
  C      -6.983239      0.470416      4.106481
  N      -8.197294      0.535745      3.593116
  C      -8.775604      1.771702      3.585702
  C     -10.104139      1.904301      3.112785
  C     -10.721539      3.136931      3.121606
  C     -10.037289      4.282018      3.595065
  C      -8.737344      4.184291      4.047959
  C      -8.074451      2.931477      4.050920
  C       0.195105      0.506531      4.302257
  C      -0.579138     -0.674307      4.810233
  C      -1.910899     -0.815960      4.675513
  C      -2.769515      0.078417      3.899253
  N      -2.701950      1.423052      4.062689
  C      -3.380688      2.204738      3.143219
  N      -4.134114      1.789036      2.166087
  C      -4.332220      0.440197      2.055358
  C      -5.215387     -0.045668      1.068218
  C      -5.425924     -1.404756      0.943042
  C      -4.745287     -2.314693      1.782898
  C      -3.862542     -1.863170      2.744281
  C      -3.653350     -0.471850      2.918382
  C      -3.744337      0.386064      7.070713
  C      -4.656333      1.039561      8.081108
  C      -5.979166      0.845160      8.248876
  C      -6.815185     -0.116017      7.529522
  N      -6.238553     -1.221345      7.049601
  C      -7.045008     -2.128475      6.443498
  N      -8.351670     -2.064248      6.269168
  C      -8.960651     -0.923801      6.712935
  C     -10.351313     -0.759519      6.501848
  C     -10.974550      0.408447      6.886627
  C     -10.237561      1.451534      7.494947
  C      -8.885282      1.309509      7.729596
  C      -8.218861      0.116133      7.356949
  H      -3.654456      5.439511      5.372831
  H      -4.268610      5.254616      7.019091
  H      -4.636859      2.635200      6.114110
  H      -6.108039      4.825981      4.541260
  H      -6.523860     -0.521781      4.153470
  H     -10.613492      1.005780      2.762452
  H     -11.747956      3.235086      2.764263
  H     -10.544331      5.247954      3.600186
  H      -8.227845      5.073334      4.420132
  H       1.260774      0.251753      4.198605
  H      -0.168090      0.822404      3.308587
  H      -0.030954     -1.426781      5.382379
  H      -2.386409     -1.713518      5.075759
  H      -3.253582      3.279222      3.250887
  H      -5.724684      0.678620      0.431932
  H      -6.119889     -1.782058      0.190894
  H      -4.915863     -3.385620      1.666774
  H      -3.334118     -2.580624      3.370302
  H      -3.607079     -0.677630      7.334334
  H      -4.238423      0.391402      6.086167
  H      -4.183612      1.796635      8.714244
  H      -6.488189      1.464612      8.990223
  H      -6.540878     -3.023732      6.064039
  H     -10.893362     -1.568204      6.010551
  H     -12.043328      0.539665      6.710133
  H     -10.744009      2.377120      7.772329
  H      -8.323663      2.127904      8.181062
  N      -1.375028      3.931817      4.546276
  N      -1.604481      4.752096      3.689244
  H      -0.887047      5.507281      3.614513
92
Coordinates from ORCA-job orca E -6254.678799101087
  N      -2.557524      4.118340      6.632261
  Mo     -1.692511      2.448753      5.755932
  N      -2.456303      1.085067      6.990792
  C      -1.605421      0.858840      8.161883
  C      -1.061619      2.190151      8.671287
  N      -0.396723      2.895611      7.534109
  C      -0.380567      4.374625      7.692236
  C      -1.789369      4.935842      7.547874
  C       0.987635      2.370473      7.308346
  C       1.224003      2.208318      5.812225
  N       0.032693      1.592978      5.258184
  H      -1.718066      5.988564      7.209820
  H      -2.304982      4.968097      8.529995
  H       0.262409      4.761544      6.890539
  H       0.070280      4.651178      8.659934
  H       2.114662      1.581297      5.644608
  H       1.424268      3.190515      5.339125
  H       1.058204      1.386479      7.788206
  H       1.719951      3.039883      7.785565
  H      -2.164293      0.361209      8.970926
  H      -0.765003      0.188557      7.890381
  H      -1.892073      2.819108      9.014274
  H      -0.348604      2.059514      9.501971
  C      -3.780930      4.735705      6.174869
  C      -4.785828      3.713337      5.744726
  C      -5.847809      3.908420      4.946029
  C      -6.747127      2.812483      4.579137
  N      -6.267350      1.569059      4.667379
  C      -7.059299      0.562326      4.236348
  N      -8.277693      0.646302      3.734330
  C      -8.821428      1.897728      3.696603
  C     -10.153114      2.054134      3.238780
  C     -10.735432      3.303671      3.219214
  C     -10.012094      4.441956      3.648706
  C      -8.709085      4.320452      4.087159
  C      -8.082057      3.050142      4.118885
  C       0.181269      0.501810      4.285693
  C      -0.553078     -0.697764      4.810553
  C      -1.883669     -0.863689      4.702690
  C      -2.770855      0.024310      3.955720
  N      -2.700945      1.367381      4.121882
  C      -3.421939      2.149495      3.237663
  N      -4.212218      1.735858      2.288456
  C      -4.403992      0.385614      2.174538
  C      -5.323129     -0.100132      1.221166
  C      -5.532626     -1.460011      1.098997
  C      -4.817880     -2.369355      1.910568
  C      -3.901144     -1.917314      2.839636
  C      -3.688179     -0.526414      3.007344
  C      -3.742758      0.406443      7.063771
  C      -4.690158      1.073631      8.031923
  C      -6.011897      0.852530      8.165686
  C      -6.794210     -0.164400      7.460900
  N      -6.172109     -1.283099      7.079496
  C      -6.929145     -2.245889      6.495620
  N      -8.226185     -2.223815      6.255535
  C      -8.879720     -1.072520      6.595124
  C     -10.261184     -0.954829      6.306954
  C     -10.927356      0.219143      6.587452
  C     -10.243971      1.315308      7.164901
  C      -8.902043      1.221095      7.472500
  C      -8.192461      0.023623      7.206124
  H      -3.585590      5.471588      5.358004
  H      -4.202523      5.335857      7.008240
  H      -4.633351      2.713090      6.153940
  H      -6.063096      4.902033      4.545918
  H      -6.617751     -0.436209      4.292926
  H     -10.692549      1.160673      2.922243
  H     -11.763673      3.420657      2.873007
  H     -10.491730      5.421685      3.632246
  H      -8.170525      5.205980      4.425708
  H       1.249300      0.268288      4.160207
  H      -0.207378      0.805416      3.298226
  H       0.021636     -1.439252      5.370507
  H      -2.336224     -1.768649      5.113318
  H      -3.311017      3.223015      3.358835
  H      -5.860557      0.624747      0.609271
  H      -6.255051     -1.837617      0.374324
  H      -4.989181     -3.440678      1.799028
  H      -3.351330     -2.635172      3.446347
  H      -3.601474     -0.649187      7.355721
  H      -4.215719      0.385038      6.068775
  H      -4.253126      1.864171      8.649217
  H      -6.562261      1.487284      8.863061
  H      -6.389410     -3.151831      6.200612
  H     -10.761177     -1.805373      5.842333
  H     -11.988933      0.312715      6.353082
  H     -10.784133      2.242633      7.361103
  H      -8.380925      2.078410      7.898983
  N      -1.407052      3.955387      4.535426
  N      -1.688875      4.785177      3.702344
  H      -0.974285      5.538855      3.593637
92
Coordinates from ORCA-job orca E -6254.679032730977
  N      -2.569116      4.091287      6.642549
  Mo     -1.682446      2.435825      5.763069
  N      -2.428568      1.063127      6.999315
  C      -1.582075      0.838934      8.172408
  C      -1.052533      2.172128      8.684536
  N      -0.396564      2.887279      7.549250
  C      -0.398052      4.365552      7.714953
  C      -1.812701      4.912836      7.565720
  C       0.993894      2.375903      7.322889
  C       1.235052      2.230124      5.825067
  N       0.053005      1.604376      5.262572
  H      -1.748854      5.966974      7.231122
  H      -2.334720      4.936714      8.544455
  H       0.243963      4.763898      6.918139
  H       0.045306      4.642186      8.686090
  H       2.135706      1.619583      5.650546
  H       1.420026      3.220797      5.363400
  H       1.069788      1.387083      7.791773
  H       1.718619      3.045735      7.810850
  H      -2.141647      0.337404      8.978577
  H      -0.736441      0.174148      7.903684
  H      -1.890168      2.790041      9.030524
  H      -0.337818      2.047404      9.514698
  C      -3.777600      4.709071      6.151346
  C      -4.780571      3.679522      5.727423
  C      -5.836638      3.867092      4.918984
  C      -6.739890      2.771331      4.554333
  N      -6.273305      1.522619      4.654814
  C      -7.079752      0.519486      4.237047
  N      -8.295858      0.613815      3.731748
  C      -8.823456      1.871542      3.676990
  C     -10.152019      2.039357      3.214580
  C     -10.719911      3.295356      3.183944
  C      -9.985361      4.428592      3.607599
  C      -8.685085      4.295488      4.050532
  C      -8.072227      3.018482      4.091782
  C       0.206529      0.528762      4.275000
  C      -0.543065     -0.668829      4.780392
  C      -1.876159     -0.824649      4.675609
  C      -2.770402      0.065128      3.933048
  N      -2.708013      1.410632      4.094696
  C      -3.464899      2.186599      3.233629
  N      -4.286259      1.763867      2.315743
  C      -4.474156      0.412337      2.214778
  C      -5.428526     -0.081637      1.300722
  C      -5.636750     -1.442681      1.192704
  C      -4.885634     -2.346076      1.977884
  C      -3.933691     -1.886871      2.866740
  C      -3.719454     -0.493592      3.020237
  C      -3.717627      0.389609      7.073092
  C      -4.660896      1.056129      8.044027
  C      -5.985527      0.845965      8.168141
  C      -6.769331     -0.162601      7.453373
  N      -6.149878     -1.281692      7.067558
  C      -6.907997     -2.239041      6.476607
  N      -8.204268     -2.211818      6.232658
  C      -8.854267     -1.058975      6.573559
  C     -10.232809     -0.933283      6.274816
  C     -10.894059      0.244853      6.549479
  C     -10.208809      1.336643      7.132777
  C      -8.870447      1.233812      7.452981
  C      -8.165523      0.032421      7.192083
  H      -3.561815      5.420114      5.317174
  H      -4.207210      5.335260      6.960677
  H      -4.634215      2.681694      6.148811
  H      -6.047398      4.857041      4.507151
  H      -6.660190     -0.487973      4.321499
  H     -10.701357      1.149675      2.904454
  H     -11.745993      3.421317      2.834476
  H     -10.454020      5.413437      3.582777
  H      -8.135890      5.176095      4.385088
  H       1.273803      0.288658      4.155875
  H      -0.172256      0.848127      3.288816
  H       0.025147     -1.417390      5.337737
  H      -2.331292     -1.725910      5.091296
  H      -3.347641      3.262702      3.338467
  H      -5.993993      0.638213      0.708439
  H      -6.385249     -1.826579      0.498421
  H      -5.058089     -3.418299      1.877460
  H      -3.353849     -2.600174      3.451400
  H      -3.581702     -0.669259      7.356638
  H      -4.193800      0.374963      6.080262
  H      -4.219667      1.838497      8.668740
  H      -6.535184      1.482694      8.864114
  H      -6.371718     -3.147674      6.183458
  H     -10.733874     -1.780431      5.805219
  H     -11.952675      0.345496      6.304869
  H     -10.744306      2.267848      7.323380
  H      -8.348444      2.087845      7.884861
  N      -1.401308      3.961292      4.563575
  N      -1.686878      4.793239      3.732992
  H      -0.966741      5.539781      3.612351
92
Coordinates from ORCA-job orca E -6254.679082408707
  N      -2.568299      4.089366      6.650027
  Mo     -1.684949      2.433139      5.762408
  N      -2.446267      1.062779      6.990690
  C      -1.603910      0.834972      8.167959
  C      -1.065374      2.166185      8.683002
  N      -0.400125      2.879834      7.551550
  C      -0.393800      4.358235      7.716310
  C      -1.805690      4.912967      7.566506
  C       0.987522      2.362854      7.328362
  C       1.233289      2.226336      5.831361
  N       0.050701      1.608194      5.261495
  H      -1.737938      5.964543      7.225123
  H      -2.325429      4.945437      8.545922
  H       0.250694      4.753089      6.919769
  H       0.050448      4.633833      8.687452
  H       2.131951      1.613080      5.656591
  H       1.423140      3.218869      5.375920
  H       1.056920      1.371083      7.792154
  H       1.714404      3.026327      7.822062
  H      -2.170046      0.338278      8.972620
  H      -0.763002      0.162211      7.903880
  H      -1.899991      2.789822      9.025849
  H      -0.354688      2.036006      9.515855
  C      -3.770214      4.710153      6.149531
  C      -4.777426      3.683582      5.728875
  C      -5.824312      3.873688      4.908703
  C      -6.722627      2.777600      4.530915
  N      -6.243725      1.531085      4.596731
  C      -7.039549      0.532076      4.149827
  N      -8.258489      0.627066      3.651557
  C      -8.799581      1.879805      3.634571
  C     -10.131148      2.046483      3.180444
  C     -10.710496      3.297554      3.180846
  C      -9.984350      4.427348      3.627590
  C      -8.681577      4.295602      4.063555
  C      -8.057372      3.023384      4.074454
  C       0.205537      0.528082      4.277939
  C      -0.543001     -0.668966      4.786909
  C      -1.875569     -0.827212      4.673145
  C      -2.766828      0.058215      3.922777
  N      -2.705067      1.404584      4.080925
  C      -3.437913      2.179597      3.198874
  N      -4.245928      1.755686      2.269621
  C      -4.440461      0.404470      2.174376
  C      -5.382499     -0.089543      1.247820
  C      -5.590509     -1.450439      1.138226
  C      -4.849675     -2.353851      1.932757
  C      -3.909714     -1.894940      2.834679
  C      -3.699561     -0.501223      2.993288
  C      -3.740141      0.399825      7.064785
  C      -4.671518      1.067070      8.047777
  C      -5.992855      0.851860      8.194491
  C      -6.784788     -0.162627      7.497332
  N      -6.169933     -1.284948      7.114313
  C      -6.934320     -2.245892      6.537237
  N      -8.232894     -2.219102      6.306160
  C      -8.878831     -1.063252      6.644661
  C     -10.259760     -0.937659      6.357314
  C     -10.915636      0.245105      6.624244
  C     -10.222094      1.342605      7.186890
  C      -8.881469      1.239775      7.497041
  C      -8.182728      0.032676      7.246443
  H      -3.543352      5.410086      5.307299
  H      -4.198896      5.349456      6.948730
  H      -4.638694      2.690375      6.160340
  H      -6.025424      4.863112      4.491436
  H      -6.609621     -0.473447      4.204638
  H     -10.673040      1.159207      2.850880
  H     -11.738742      3.422317      2.837363
  H     -10.461450      5.408444      3.626392
  H      -8.140004      5.173465      4.416918
  H       1.273417      0.291157      4.158988
  H      -0.174785      0.843559      3.291287
  H       0.023010     -1.416638      5.347571
  H      -2.331067     -1.729332      5.086430
  H      -3.308318      3.255869      3.292792
  H      -5.937703      0.630190      0.645738
  H      -6.329491     -1.834136      0.433708
  H      -5.019433     -3.426237      1.829517
  H      -3.337863     -2.609897      3.425207
  H      -3.611221     -0.661486      7.341157
  H      -4.223364      0.400258      6.075329
  H      -4.222816      1.852832      8.662977
  H      -6.534110      1.488664      8.897122
  H      -6.399707     -3.154552      6.241017
  H     -10.766660     -1.788109      5.900122
  H     -11.976127      0.345515      6.387762
  H     -10.753179      2.277943      7.369316
  H      -8.352104      2.098396      7.910710
  N      -1.450894      3.962681      4.557929
  N      -1.794670      4.811202      3.766349
  H      -1.101967      5.582742      3.644606
92
Coordinates from ORCA-job orca E -6254.679238461807
  N      -2.578246      4.092445      6.644562
  Mo     -1.688535      2.441066      5.753863
  N      -2.435334      1.064556      6.984833
  C      -1.599644      0.837898      8.164976
  C      -1.063295      2.168266      8.677584
  N      -0.404840      2.882650      7.543756
  C      -0.401458      4.361105      7.710289
  C      -1.813465      4.914932      7.560667
  C       0.983638      2.368150      7.317517
  C       1.230278      2.239869      5.819484
  N       0.050319      1.618041      5.248242
  H      -1.746146      5.967014      7.220777
  H      -2.332787      4.946128      8.540146
  H       0.243782      4.758823      6.915848
  H       0.040887      4.635486      8.682627
  H       2.131833      1.631577      5.641805
  H       1.416117      3.235198      5.368147
  H       1.050278      1.372088      7.772510
  H       1.709645      3.026674      7.818987
  H      -2.170748      0.346092      8.969220
  H      -0.759736      0.161264      7.907497
  H      -1.898556      2.788635      9.025385
  H      -0.349249      2.039653      9.507728
  C      -3.796027      4.704403      6.171084
  C      -4.796932      3.677690      5.736443
  C      -5.859546      3.878466      4.939575
  C      -6.753589      2.782675      4.553155
  N      -6.265146      1.539920      4.604924
  C      -7.054974      0.539487      4.151252
  N      -8.274121      0.631110      3.653732
  C      -8.825169      1.879751      3.650919
  C     -10.157335      2.041138      3.197354
  C     -10.746693      3.287444      3.213071
  C     -10.030244      4.417580      3.674611
  C      -8.726555      4.291130      4.109202
  C      -8.091983      3.023750      4.104238
  C       0.208577      0.537281      4.266629
  C      -0.520515     -0.666408      4.789583
  C      -1.851010     -0.841986      4.690429
  C      -2.750340      0.036480      3.944393
  N      -2.670175      1.382685      4.083726
  C      -3.386404      2.154529      3.185564
  N      -4.195826      1.727304      2.259192
  C      -4.411191      0.378201      2.185387
  C      -5.356410     -0.117420      1.262570
  C      -5.584336     -1.476693      1.175404
  C      -4.861142     -2.377834      1.989029
  C      -3.917986     -1.917451      2.886518
  C      -3.688156     -0.524898      3.022073
  C      -3.723581      0.389638      7.050277
  C      -4.661095      1.051371      8.030605
  C      -5.984984      0.841970      8.167688
  C      -6.780989     -0.159587      7.457759
  N      -6.173643     -1.281294      7.060204
  C      -6.944536     -2.230366      6.472952
  N      -8.243685     -2.193280      6.243957
  C      -8.881525     -1.037089      6.596493
  C     -10.262053     -0.899485      6.312346
  C     -10.909692      0.284954      6.591944
  C     -10.208238      1.371383      7.165726
  C      -8.868356      1.255771      7.474615
  C      -8.177712      0.047210      7.210365
  H      -3.587293      5.423285      5.339621
  H      -4.223902      5.321673      6.987810
  H      -4.650754      2.673135      6.137365
  H      -6.075730      4.874434      4.545970
  H      -6.614675     -0.461816      4.187752
  H     -10.691797      1.153753      2.856148
  H     -11.775658      3.408214      2.870268
  H     -10.515279      5.394714      3.685005
  H      -8.190710      5.167967      4.473293
  H       1.277859      0.310272      4.139908
  H      -0.183099      0.844162      3.281330
  H       0.061285     -1.402703      5.349531
  H      -2.295858     -1.745211      5.112421
  H      -3.246069      3.229825      3.268754
  H      -5.898580      0.599895      0.645904
  H      -6.325881     -1.861416      0.474137
  H      -5.048640     -3.448870      1.904119
  H      -3.359760     -2.627373      3.495204
  H      -3.589169     -0.672056      7.322898
  H      -4.202492      0.384862      6.058188
  H      -4.214553      1.834631      8.650635
  H      -6.525786      1.478768      8.870703
  H      -6.416179     -3.138893      6.165053
  H     -10.775143     -1.741776      5.847085
  H     -11.969479      0.395365      6.356760
  H     -10.731866      2.309132      7.357187
  H      -8.333884      2.106323      7.898557
  N      -1.413209      3.976916      4.566230
  N      -1.708131      4.828451      3.757577
  H      -0.994727      5.583598      3.653268
92
Coordinates from ORCA-job orca E -6254.679147928971
  N      -2.575276      4.086813      6.663738
  Mo     -1.687179      2.443481      5.752330
  N      -2.432589      1.055475      6.968722
  C      -1.590410      0.818248      8.143209
  C      -1.056582      2.145977      8.670170
  N      -0.399804      2.873832      7.543279
  C      -0.396824      4.350191      7.724923
  C      -1.809802      4.904563      7.583584
  C       0.989010      2.364255      7.309775
  C       1.231750      2.252095      5.809836
  N       0.051443      1.633752      5.235667
  H      -1.743912      5.958164      7.248425
  H      -2.326946      4.929385      8.564333
  H       0.245638      4.755792      6.932195
  H       0.048542      4.614748      8.698512
  H       2.133989      1.647754      5.622887
  H       1.413199      3.252230      5.367998
  H       1.060002      1.364286      7.755592
  H       1.714574      3.020282      7.815228
  H      -2.155457      0.312916      8.943161
  H      -0.747899      0.150442      7.872170
  H      -1.892604      2.761393      9.024597
  H      -0.341528      2.010047      9.498194
  C      -3.769357      4.715923      6.156549
  C      -4.783774      3.694688      5.739169
  C      -5.836435      3.885816      4.927551
  C      -6.741617      2.790013      4.572224
  N      -6.273756      1.544175      4.688713
  C      -7.074577      0.536024      4.274602
  N      -8.285994      0.623227      3.757286
  C      -8.817005      1.878970      3.689280
  C     -10.142013      2.039574      3.214675
  C     -10.713118      3.293718      3.170597
  C      -9.984895      4.432332      3.591211
  C      -8.687430      4.306284      4.044342
  C      -8.071724      3.031087      4.100102
  C       0.209575      0.552743      4.254339
  C      -0.513800     -0.653375      4.777724
  C      -1.844932     -0.830514      4.686906
  C      -2.753863      0.047252      3.952032
  N      -2.696698      1.393076      4.109928
  C      -3.441604      2.163273      3.233937
  N      -4.253439      1.734118      2.310311
  C      -4.444344      0.382472      2.219911
  C      -5.394203     -0.117692      1.304511
  C      -5.603660     -1.479350      1.206726
  C      -4.858259     -2.377129      2.003791
  C      -3.910748     -1.911375      2.894029
  C      -3.697056     -0.517652      3.037897
  C      -3.723572      0.384237      7.032275
  C      -4.660666      1.043176      8.015480
  C      -5.983884      0.830767      8.152385
  C      -6.778903     -0.169484      7.438020
  N      -6.172430     -1.292847      7.044572
  C      -6.944063     -2.242342      6.458388
  N      -8.243119     -2.204730      6.229142
  C      -8.879810     -1.046765      6.577807
  C     -10.260483     -0.908679      6.294772
  C     -10.906888      0.276935      6.572775
  C     -10.204236      1.363947      7.144132
  C      -8.863980      1.248130      7.451467
  C      -8.174722      0.038573      7.187963
  H      -3.531312      5.403413      5.305479
  H      -4.192605      5.368702      6.946841
  H      -4.651032      2.698704      6.169172
  H      -6.037362      4.872000      4.501911
  H      -6.648781     -0.467859      4.361707
  H     -10.686394      1.146045      2.906927
  H     -11.736800      3.414238      2.812249
  H     -10.455902      5.415695      3.554925
  H      -8.142260      5.190538      4.375473
  H       1.279206      0.329683      4.124080
  H      -0.186412      0.859504      3.271096
  H       0.072708     -1.391754      5.329790
  H      -2.282359     -1.740232      5.102976
  H      -3.330474      3.239164      3.337402
  H      -5.955415      0.597921      0.703134
  H      -6.349328     -1.868099      0.512102
  H      -5.031651     -3.449948      1.911605
  H      -3.336387     -2.618661      3.490433
  H      -3.591470     -0.678596      7.300803
  H      -4.202003      0.385841      6.039419
  H      -4.215000      1.824466      8.638401
  H      -6.525617      1.462198      8.859717
  H      -6.417499     -3.153585      6.155576
  H     -10.774968     -1.751901      5.832692
  H     -11.966907      0.387641      6.338844
  H     -10.727254      2.302311      7.334275
  H      -8.328148      2.098201      7.874708
  N      -1.458610      3.991449      4.569660
  N      -1.808282      4.849416      3.788619
  H      -1.119277      5.625182      3.674060
92
Coordinates from ORCA-job orca E -6254.679367331599
  N      -2.561701      4.093866      6.638308
  Mo     -1.682012      2.425389      5.765971
  N      -2.432853      1.069711      7.016715
  C      -1.602763      0.858445      8.204394
  C      -1.054815      2.193980      8.694065
  N      -0.392884      2.884555      7.547661
  C      -0.377370      4.365378      7.690016
  C      -1.785130      4.928854      7.532916
  C       0.989815      2.353623      7.327170
  C       1.236279      2.215260      5.830521
  N       0.053328      1.597957      5.260243
  H      -1.709510      5.972651      7.169487
  H      -2.300926      4.986403      8.513008
  H       0.270987      4.745101      6.889496
  H       0.067366      4.652178      8.657731
  H       2.135366      1.602799      5.655020
  H       1.426217      3.207671      5.375029
  H       1.043827      1.358845      7.786761
  H       1.722562      3.006168      7.826898
  H      -2.181372      0.387617      9.015889
  H      -0.768904      0.168501      7.963630
  H      -1.884562      2.826043      9.033939
  H      -0.339563      2.073705      9.524439
  C      -3.771880      4.707112      6.152496
  C      -4.781220      3.682317      5.735228
  C      -5.842673      3.882258      4.936739
  C      -6.746418      2.788481      4.567943
  N      -6.271307      1.541869      4.644374
  C      -7.073659      0.541131      4.214170
  N      -8.292177      0.636427      3.714935
  C      -8.828260      1.891611      3.684090
  C     -10.158690      2.059513      3.227707
  C     -10.733657      3.312623      3.219552
  C     -10.004420      4.442986      3.660032
  C      -8.702315      4.309762      4.097318
  C      -8.082304      3.035427      4.115697
  C       0.204713      0.519941      4.274280
  C      -0.541923     -0.678556      4.781364
  C      -1.873854     -0.841749      4.671471
  C      -2.769223      0.048275      3.931327
  N      -2.712661      1.392982      4.106563
  C      -3.454838      2.176210      3.239081
  N      -4.264434      1.759697      2.308328
  C      -4.455616      0.409230      2.199251
  C      -5.403957     -0.077906      1.275196
  C      -5.616380     -1.437665      1.160588
  C      -4.876246     -2.347366      1.948898
  C      -3.929369     -1.895336      2.846780
  C      -3.711348     -0.503209      3.007175
  C      -3.723548      0.398421      7.084985
  C      -4.672991      1.073422      8.044064
  C      -5.997004      0.858431      8.166251
  C      -6.772521     -0.165560      7.465512
  N      -6.146417     -1.288188      7.100980
  C      -6.897478     -2.259237      6.524014
  N      -8.193411     -2.243111      6.276626
  C      -8.849206     -1.086347      6.591747
  C     -10.226276     -0.970814      6.282034
  C     -10.890855      0.213144      6.521299
  C     -10.210604      1.321153      7.079335
  C      -8.874881      1.227813      7.412985
  C      -8.167098      0.020645      7.190013
  H      -3.553488      5.404494      5.304595
  H      -4.194190      5.347803      6.953724
  H      -4.646584      2.681038      6.148596
  H      -6.049153      4.873678      4.526716
  H      -6.645971     -0.464166      4.275303
  H     -10.703557      1.171817      2.904267
  H     -11.761259      3.438659      2.874583
  H     -10.478204      5.425648      3.651865
  H      -8.155931      5.186838      4.445248
  H       1.271999      0.282109      4.151251
  H      -0.178697      0.837831      3.289796
  H       0.028655     -1.426993      5.336710
  H      -2.324724     -1.748621      5.079194
  H      -3.339503      3.251369      3.356596
  H      -5.962953      0.645925      0.681662
  H      -6.360875     -1.816018      0.458992
  H      -5.053614     -3.418362      1.844145
  H      -3.357741     -2.611529      3.435760
  H      -3.592449     -0.659817      7.372886
  H      -4.195381      0.379423      6.089920
  H      -4.237810      1.870668      8.654238
  H      -6.553332      1.505240      8.847580
  H      -6.354462     -3.168456      6.245249
  H     -10.722839     -1.829821      5.829523
  H     -11.947753      0.305944      6.266373
  H     -10.747187      2.257567      7.238799
  H      -8.356502      2.094191      7.824529
  N      -1.418734      3.942359      4.551438
  N      -1.728901      4.788958      3.743113
  H      -1.021575      5.548084      3.627730
92
Coordinates from ORCA-job orca E -6254.678987339297
  N      -2.599657      4.070561      6.664779
  Mo     -1.690569      2.438403      5.752109
  N      -2.431206      1.046842      6.968219
  C      -1.596297      0.808844      8.146697
  C      -1.071538      2.137629      8.676619
  N      -0.417294      2.871182      7.553061
  C      -0.426602      4.347135      7.737944
  C      -1.842734      4.892793      7.588178
  C       0.976402      2.371975      7.325074
  C       1.229558      2.271861      5.826000
  N       0.058403      1.646110      5.241827
  H      -1.780981      5.946492      7.252377
  H      -2.365651      4.915806      8.565819
  H       0.218928      4.759697      6.951377
  H       0.009785      4.612371      8.715482
  H       2.138724      1.677683      5.640260
  H       1.403573      3.276659      5.391405
  H       1.048662      1.368375      7.762413
  H       1.694788      3.027161      7.841775
  H      -2.166498      0.304301      8.943583
  H      -0.752308      0.140262      7.882381
  H      -1.912657      2.746900      9.029700
  H      -0.358022      2.005386      9.506715
  C      -3.797784      4.689732      6.155227
  C      -4.800674      3.662958      5.721648
  C      -5.850584      3.860482      4.906456
  C      -6.743130      2.764692      4.511486
  N      -6.255610      1.520492      4.554154
  C      -7.045327      0.523953      4.089484
  N      -8.264326      0.620113      3.593139
  C      -8.814663      1.868616      3.600944
  C     -10.146843      2.034336      3.148881
  C     -10.735709      3.280714      3.175214
  C     -10.018940      4.406719      3.646246
  C      -8.715079      4.276278      4.079050
  C      -8.080848      3.008918      4.062758
  C       0.228320      0.568552      4.257675
  C      -0.491583     -0.642532      4.776089
  C      -1.821164     -0.829079      4.676218
  C      -2.729610      0.039108      3.928679
  N      -2.651535      1.387691      4.051657
  C      -3.375742      2.148961      3.150308
  N      -4.189473      1.709303      2.233617
  C      -4.404918      0.359279      2.178592
  C      -5.356862     -0.147355      1.268823
  C      -5.585121     -1.507532      1.199149
  C      -4.854348     -2.399053      2.016472
  C      -3.903763     -1.928265      2.900591
  C      -3.673760     -0.533895      3.019329
  C      -3.723883      0.379477      7.032582
  C      -4.643263      1.027458      8.039706
  C      -5.965490      0.821628      8.195225
  C      -6.779627     -0.156996      7.474203
  N      -6.186694     -1.271796      7.038095
  C      -6.972981     -2.197403      6.433899
  N      -8.274466     -2.142630      6.221568
  C      -8.897841     -0.991207      6.613784
  C     -10.280385     -0.833713      6.350880
  C     -10.913902      0.347708      6.672507
  C     -10.196050      1.410704      7.269372
  C      -8.853728      1.274485      7.558629
  C      -8.177516      0.067971      7.251344
  H      -3.560223      5.383096      5.308160
  H      -4.232084      5.335858      6.945028
  H      -4.665957      2.662367      6.140402
  H      -6.058610      4.854396      4.503227
  H      -6.611622     -0.480838      4.128660
  H     -10.681896      1.150134      2.800433
  H     -11.764808      3.404675      2.833962
  H     -10.504130      5.383632      3.665894
  H      -8.178435      5.149452      4.451061
  H       1.299794      0.351961      4.132130
  H      -0.164706      0.874911      3.272824
  H       0.095588     -1.374257      5.336369
  H      -2.257846     -1.734352      5.102221
  H      -3.226080      3.225345      3.210292
  H      -5.903948      0.562620      0.647986
  H      -6.332172     -1.900546      0.508415
  H      -5.041822     -3.471051      1.944714
  H      -3.339492     -2.631542      3.511631
  H      -3.594321     -0.688416      7.282312
  H      -4.214040      0.399433      6.046530
  H      -4.182251      1.793759      8.670030
  H      -6.490797      1.444351      8.922265
  H      -6.455846     -3.099856      6.091185
  H     -10.806650     -1.657854      5.868147
  H     -11.975369      0.474136      6.453567
  H     -10.708751      2.347157      7.493845
  H      -8.306420      2.107225      8.001089
  N      -1.453867      3.998029      4.586573
  N      -1.794781      4.864963      3.812029
  H      -1.098105      5.634308      3.701661
92
Coordinates from ORCA-job orca E -6254.679501275729
  N      -2.575783      4.087279      6.651655
  Mo     -1.685357      2.435389      5.755440
  N      -2.433536      1.061626      6.986783
  C      -1.602303      0.835225      8.170779
  C      -1.062525      2.166540      8.681222
  N      -0.402591      2.877534      7.546188
  C      -0.394770      4.356054      7.710325
  C      -1.805012      4.915223      7.557831
  C       0.984094      2.358857      7.320844
  C       1.233782      2.241719      5.822697
  N       0.054905      1.624055      5.245103
  H      -1.733508      5.963110      7.205741
  H      -2.322817      4.959227      8.537476
  H       0.253411      4.750552      6.916792
  H       0.046928      4.630136      8.683052
  H       2.136151      1.635934      5.641236
  H       1.418543      3.240362      5.378670
  H       1.043926      1.358352      7.767113
  H       1.711718      3.009367      7.830599
  H      -2.178337      0.348574      8.974633
  H      -0.764776      0.154022      7.918525
  H      -1.896187      2.789395      9.028291
  H      -0.348201      2.037976      9.511154
  C      -3.778772      4.706302      6.154907
  C      -4.788211      3.684152      5.729646
  C      -5.844000      3.885337      4.923700
  C      -6.746701      2.792778      4.548080
  N      -6.274245      1.545381      4.629271
  C      -7.073893      0.545587      4.191617
  N      -8.287885      0.642283      3.682241
  C      -8.822500      1.897699      3.648124
  C     -10.149244      2.066782      3.181455
  C     -10.723227      3.320315      3.169441
  C      -9.996549      4.450027      3.615847
  C      -8.697767      4.315838      4.062641
  C      -8.078850      3.041060      4.085436
  C       0.212320      0.542292      4.264348
  C      -0.520569     -0.659757      4.784063
  C      -1.851853     -0.833381      4.683698
  C      -2.754507      0.044879      3.940626
  N      -2.690569      1.391612      4.091895
  C      -3.423483      2.162954      3.206319
  N      -4.231449      1.734245      2.279496
  C      -4.431281      0.383380      2.195231
  C      -5.376892     -0.114910      1.274410
  C      -5.593750     -1.475574      1.180308
  C      -4.859268     -2.375104      1.985380
  C      -3.914947     -1.911955      2.880286
  C      -3.694659     -0.518400      3.021599
  C      -3.724420      0.389829      7.048611
  C      -4.662188      1.048326      8.031315
  C      -5.984413      0.832138      8.171513
  C      -6.776634     -0.172907      7.461851
  N      -6.163391     -1.289493      7.059436
  C      -6.930322     -2.242177      6.472561
  N      -8.230672     -2.213500      6.249629
  C      -8.874754     -1.062362      6.607208
  C     -10.257519     -0.933478      6.330022
  C     -10.912123      0.245522      6.616623
  C     -10.215924      1.334747      7.191559
  C      -8.873723      1.227634      7.493508
  C      -8.175745      0.025048      7.220943
  H      -3.548783      5.400857      5.306821
  H      -4.204747      5.351516      6.950175
  H      -4.656610      2.682735      6.145109
  H      -6.047755      4.877500      4.514016
  H      -6.648480     -0.460636      4.256444
  H     -10.692293      1.179741      2.853206
  H     -11.748100      3.447216      2.816748
  H     -10.469850      5.432895      3.604896
  H      -8.153412      5.192495      4.414685
  H       1.281300      0.313807      4.138351
  H      -0.178326      0.851013      3.279565
  H       0.059179     -1.399304      5.341767
  H      -2.294528     -1.740033      5.100721
  H      -3.298483      3.239117      3.300560
  H      -5.929265      0.601397      0.665702
  H      -6.336148     -1.862465      0.481151
  H      -5.038635     -3.447134      1.895605
  H      -3.347569     -2.620645      3.482037
  H      -3.592437     -0.673449      7.316200
  H      -4.202989      0.390974      6.056335
  H      -4.217360      1.832287      8.651536
  H      -6.526935      1.464157      8.877563
  H      -6.397390     -3.146468      6.160223
  H     -10.767164     -1.778102      5.865157
  H     -11.973868      0.349046      6.387248
  H     -10.745334      2.268004      7.388954
  H      -8.343274      2.079910      7.918944
  N      -1.437231      3.974350      4.565576
  N      -1.767406      4.835011      3.779619
  H      -1.067022      5.600947      3.668212
92
Coordinates from ORCA-job orca E -6254.679510960976
  N      -2.570979      4.089011      6.654411
  Mo     -1.686740      2.431563      5.760801
  N      -2.429673      1.065401      7.003391
  C      -1.596691      0.844770      8.187028
  C      -1.052667      2.177828      8.687223
  N      -0.396310      2.880602      7.545050
  C      -0.384626      4.359687      7.702043
  C      -1.794209      4.921048      7.551801
  C       0.988296      2.357836      7.316586
  C       1.232032      2.237330      5.817799
  N       0.051132      1.618489      5.245433
  H      -1.721478      5.966197      7.191850
  H      -2.307905      4.973166      8.533155
  H       0.261685      4.749200      6.904575
  H       0.060904      4.637264      8.672040
  H       2.134128      1.632054      5.633399
  H       1.414153      3.235332      5.371392
  H       1.046935      1.357918      7.764357
  H       1.719194      3.007431      7.822865
  H      -2.172047      0.364398      8.995115
  H      -0.761019      0.160469      7.937077
  H      -1.883684      2.804264      9.034210
  H      -0.334936      2.052924      9.514752
  C      -3.767961      4.712282      6.150658
  C      -4.785102      3.693180      5.736523
  C      -5.841286      3.896035      4.931715
  C      -6.751776      2.807276      4.565332
  N      -6.285680      1.557784      4.649644
  C      -7.092249      0.560826      4.218599
  N      -8.307195      0.662441      3.712150
  C      -8.834740      1.920923      3.673863
  C     -10.161117      2.096034      3.208309
  C     -10.727599      3.352951      3.192107
  C      -9.993480      4.480094      3.632724
  C      -8.694744      4.339977      4.077796
  C      -8.083451      3.061614      4.104722
  C       0.206151      0.537022      4.263299
  C      -0.523622     -0.667835      4.780478
  C      -1.854545     -0.843973      4.681070
  C      -2.760718      0.036470      3.944794
  N      -2.696761      1.382754      4.101553
  C      -3.440987      2.157480      3.228542
  N      -4.259055      1.732134      2.309116
  C      -4.457531      0.381258      2.220085
  C      -5.414081     -0.113585      1.308755
  C      -5.631134     -1.473976      1.211163
  C      -4.886334     -2.376577      2.003230
  C      -3.931525     -1.916870      2.888705
  C      -3.710188     -0.523709      3.033424
  C      -3.720096      0.393045      7.068451
  C      -4.666623      1.057964      8.037527
  C      -5.989471      0.837975      8.164198
  C      -6.765804     -0.180632      7.455958
  N      -6.139475     -1.298922      7.079000
  C      -6.890840     -2.264742      6.493663
  N      -8.187433     -2.247417      6.249232
  C      -8.843834     -1.094796      6.578449
  C     -10.221933     -0.977664      6.274154
  C     -10.887129      0.202878      6.528139
  C     -10.206359      1.305762      7.095583
  C      -8.869537      1.210460      7.424312
  C      -8.161308      0.006462      7.186458
  H      -3.531458      5.394165      5.293722
  H      -4.188404      5.371419      6.937217
  H      -4.659960      2.693190      6.158471
  H      -6.039314      4.886650      4.515486
  H      -6.671062     -0.446971      4.284442
  H     -10.709995      1.210983      2.884389
  H     -11.752230      3.484580      2.840451
  H     -10.460946      5.465708      3.618478
  H      -8.144419      5.214661      4.425403
  H       1.275007      0.309811      4.134139
  H      -0.186954      0.847285      3.280041
  H       0.058444     -1.408001      5.334971
  H      -2.294820     -1.752302      5.097003
  H      -3.318043      3.233339      3.328336
  H      -5.974695      0.605090      0.710484
  H      -6.381753     -1.858304      0.519412
  H      -5.066378     -3.448282      1.910948
  H      -3.356317     -2.628056      3.480131
  H      -3.587735     -0.667724      7.345539
  H      -4.194320      0.384081      6.074391
  H      -4.230917      1.850743      8.653045
  H      -6.544240      1.476076      8.854994
  H      -6.347732     -3.170601      6.204261
  H     -10.718947     -1.832522      5.814355
  H     -11.944875      0.297241      6.277326
  H     -10.743477      2.239887      7.266304
  H      -8.350865      2.072753      7.843960
  N      -1.443640      3.965959      4.563898
  N      -1.779847      4.823827      3.777092
  H      -1.076790      5.585142      3.651601
92
Coordinates from ORCA-job orca E -6254.679541583173
  N      -2.567895      4.092553      6.651007
  Mo     -1.683670      2.434654      5.757311
  N      -2.429868      1.068682      6.997847
  C      -1.600731      0.848073      8.184330
  C      -1.054714      2.180864      8.684156
  N      -0.395295      2.881855      7.542571
  C      -0.380885      4.361193      7.698231
  C      -1.789124      4.925604      7.545565
  C       0.988465      2.356260      7.315989
  C       1.235302      2.237099      5.817577
  N       0.054002      1.621410      5.242649
  H      -1.714101      5.969505      7.182279
  H      -2.302856      4.982251      8.526614
  H       0.267821      4.748787      6.901810
  H       0.063537      4.638648      8.668794
  H       2.136202      1.629541      5.634870
  H       1.421042      3.234863      5.372047
  H       1.043189      1.355328      7.761997
  H       1.720097      3.002842      7.825123
  H      -2.179884      0.370976      8.991689
  H      -0.766447      0.160560      7.938549
  H      -1.885069      2.809072      9.029564
  H      -0.338406      2.055117      9.512788
  C      -3.770027      4.712417      6.155186
  C      -4.784588      3.693570      5.735011
  C      -5.842420      3.900222      4.933018
  C      -6.752829      2.812949      4.560850
  N      -6.289380      1.562303      4.644596
  C      -7.096371      0.567483      4.209150
  N      -8.309478      0.672030      3.698994
  C      -8.834539      1.931409      3.661111
  C     -10.158932      2.109616      3.191078
  C     -10.722988      3.367598      3.174329
  C      -9.988363      4.492798      3.619074
  C      -8.691581      4.349649      4.068826
  C      -8.082666      3.070121      4.096336
  C       0.206801      0.536671      4.264167
  C      -0.525061     -0.664082      4.788016
  C      -1.856748     -0.837399      4.691953
  C      -2.762607      0.040484      3.952398
  N      -2.695557      1.387673      4.100448
  C      -3.436478      2.158435      3.221007
  N      -4.255310      1.729083      2.304131
  C      -4.458046      0.378217      2.224819
  C      -5.415689     -0.120244      1.316667
  C      -5.635928     -1.480740      1.227837
  C      -4.893055     -2.379962      2.025478
  C      -3.937259     -1.916755      2.908095
  C      -3.713143     -0.523199      3.044278
  C      -3.718475      0.392640      7.057647
  C      -4.665542      1.049854      8.031661
  C      -5.987239      0.824597      8.161776
  C      -6.763938     -0.191077      7.449821
  N      -6.136239     -1.303832      7.059008
  C      -6.887708     -2.266266      6.468241
  N      -8.185780     -2.250874      6.231431
  C      -8.844199     -1.103952      6.576228
  C     -10.224620     -0.988698      6.281893
  C     -10.892201      0.187009      6.551411
  C     -10.211529      1.286786      7.124894
  C      -8.872354      1.192941      7.444221
  C      -8.161697     -0.006383      7.190775
  H      -3.538896      5.402247      5.302946
  H      -4.191621      5.363639      6.947839
  H      -4.657884      2.691009      6.148910
  H      -6.041920      4.893301      4.523564
  H      -6.677904     -0.441599      4.275429
  H     -10.708189      1.225989      2.863921
  H     -11.746043      3.501608      2.819001
  H     -10.453866      5.479330      3.604298
  H      -8.140995      5.222977      4.419381
  H       1.275143      0.307215      4.134724
  H      -0.187279      0.843771      3.280299
  H       0.055908     -1.402995      5.345311
  H      -2.297925     -1.743057      5.112722
  H      -3.308125      3.234629      3.311631
  H      -5.974403      0.595820      0.713499
  H      -6.387436     -1.867723      0.538537
  H      -5.075251     -3.451859      1.939904
  H      -3.363642     -2.625541      3.503936
  H      -3.583688     -0.669349      7.328607
  H      -4.192765      0.388902      6.063533
  H      -4.230664      1.840813      8.650157
  H      -6.541259      1.456668      8.858705
  H      -6.343095     -3.167104      6.166250
  H     -10.721651     -1.840781      5.816986
  H     -11.951863      0.280047      6.308303
  H     -10.750566      2.217539      7.307564
  H      -8.353862      2.053195      7.868289
  N      -1.438089      3.968430      4.560428
  N      -1.771619      4.830173      3.776879
  H      -1.075238      5.600277      3.669352
92
Coordinates from ORCA-job orca E -6254.679532931411
  N      -2.566183      4.096886      6.652020
  Mo     -1.683884      2.438099      5.756689
  N      -2.430875      1.072662      6.996912
  C      -1.602692      0.850146      8.183597
  C      -1.055897      2.182374      8.683997
  N      -0.395592      2.882599      7.542457
  C      -0.378541      4.361675      7.699656
  C      -1.785829      4.928795      7.546399
  C       0.987600      2.355122      7.315709
  C       1.234526      2.237334      5.817041
  N       0.052624      1.623258      5.242093
  H      -1.708368      5.972099      7.181900
  H      -2.299910      4.987335      8.527112
  H       0.271374      4.748843      6.904029
  H       0.065908      4.636925      8.670793
  H       2.134953      1.629376      5.633473
  H       1.420750      3.235404      5.372366
  H       1.040489      1.353401      7.760150
  H       1.719885      2.999813      7.826246
  H      -2.182706      0.372936      8.990216
  H      -0.768666      0.162493      7.937449
  H      -1.885871      2.811270      9.029050
  H      -0.339843      2.056089      9.512778
  C      -3.759541      4.724389      6.145060
  C      -4.781113      3.711066      5.727654
  C      -5.834965      3.922698      4.921633
  C      -6.754556      2.842646      4.551462
  N      -6.306044      1.587594      4.648860
  C      -7.121881      0.598428      4.216777
  N      -8.330298      0.712651      3.697869
  C      -8.840860      1.977411      3.646716
  C     -10.160430      2.166611      3.167473
  C     -10.710550      3.430546      3.138257
  C      -9.966470      4.550827      3.579692
  C      -8.674051      4.396812      4.038301
  C      -8.079155      3.111016      4.078161
  C       0.202882      0.535407      4.266957
  C      -0.532716     -0.661783      4.793878
  C      -1.864909     -0.832566      4.698364
  C      -2.769241      0.044437      3.956021
  N      -2.700067      1.392060      4.098984
  C      -3.437654      2.160715      3.214713
  N      -4.255858      1.729036      2.298354
  C      -4.462485      0.378418      2.225700
  C      -5.420611     -0.121717      1.318999
  C      -5.645341     -1.481932      1.237228
  C      -4.906450     -2.379217      2.040764
  C      -3.950019     -1.914361      2.921779
  C      -3.721124     -0.521006      3.050444
  C      -3.717573      0.392218      7.052704
  C      -4.669660      1.046714      8.023687
  C      -5.989215      0.810257      8.157484
  C      -6.757939     -0.218321      7.455219
  N      -6.121114     -1.328534      7.071977
  C      -6.865718     -2.304012      6.494059
  N      -8.165265     -2.304361      6.264461
  C      -8.833679     -1.161209      6.602782
  C     -10.216996     -1.063165      6.315981
  C     -10.895222      0.107931      6.578936
  C     -10.222876      1.219547      7.139129
  C      -8.881000      1.142479      7.451504
  C      -8.159152     -0.051205      7.203524
  H      -3.517208      5.404525      5.287823
  H      -4.178854      5.387151      6.929214
  H      -4.662967      2.708914      6.147344
  H      -6.025278      4.915822      4.507835
  H      -6.715905     -0.414982      4.294312
  H     -10.717474      1.286779      2.843265
  H     -11.729945      3.573134      2.775809
  H     -10.421308      5.542136      3.555479
  H      -8.116023      5.266501      4.386148
  H       1.270651      0.302422      4.138983
  H      -0.189647      0.840913      3.281936
  H       0.046591     -1.400706      5.352873
  H      -2.307499     -1.736622      5.121059
  H      -3.306715      3.237040      3.300116
  H      -5.976261      0.592982      0.711395
  H      -6.397479     -1.870156      0.549321
  H      -5.092422     -3.450908      1.960920
  H      -3.379627     -2.621580      3.522450
  H      -3.579378     -0.668810      7.325708
  H      -4.188361      0.384271      6.056916
  H      -4.240741      1.843339      8.638979
  H      -6.547178      1.440572      8.852907
  H      -6.313489     -3.201775      6.196704
  H     -10.707856     -1.924651      5.861976
  H     -11.957205      0.187794      6.341353
  H     -10.770524      2.146246      7.316726
  H      -8.369219      2.011596      7.865546
  N      -1.434406      3.973039      4.561912
  N      -1.766758      4.835211      3.778139
  H      -1.059590      5.592743      3.653295
92
Coordinates from ORCA-job orca E -6254.679571561142
  N      -2.566860      4.097484      6.652570
  Mo     -1.685769      2.436184      5.759294
  N      -2.431459      1.074780      7.004383
  C      -1.603733      0.856373      8.192121
  C      -1.055341      2.190295      8.686488
  N      -0.395372      2.885593      7.541822
  C      -0.376135      4.365256      7.693483
  C      -1.782767      4.934135      7.539147
  C       0.986658      2.355555      7.315742
  C       1.233166      2.237109      5.817258
  N       0.050915      1.623557      5.242339
  H      -1.704240      5.974705      7.166931
  H      -2.294610      5.000888      8.520460
  H       0.274093      4.748588      6.896294
  H       0.069263      4.643386      8.663382
  H       2.133247      1.628645      5.633712
  H       1.419851      3.234859      5.372175
  H       1.037540      1.353789      7.760374
  H       1.720109      2.999055      7.826190
  H      -2.184891      0.384356      9.001003
  H      -0.771032      0.165678      7.949830
  H      -1.884568      2.821235      9.029660
  H      -0.338678      2.066610      9.515108
  C      -3.762949      4.721664      6.148868
  C      -4.784146      3.707696      5.732933
  C      -5.838662      3.920910      4.928018
  C      -6.758130      2.841594      4.555791
  N      -6.310594      1.586399      4.654584
  C      -7.124704      0.597721      4.218600
  N      -8.331061      0.712265      3.694959
  C      -8.840755      1.977262      3.641367
  C     -10.157566      2.167195      3.154824
  C     -10.706084      3.431698      3.120393
  C      -9.963072      4.551906      3.563801
  C      -8.673452      4.397162      4.029934
  C      -8.080140      3.110741      4.075368
  C       0.202365      0.537045      4.265385
  C      -0.527256     -0.664519      4.790458
  C      -1.858585     -0.840766      4.694169
  C      -2.766172      0.036018      3.956172
  N      -2.697152      1.383390      4.102032
  C      -3.438304      2.153738      3.222311
  N      -4.261060      1.723724      2.309261
  C      -4.467579      0.373095      2.234562
  C      -5.430223     -0.125312      1.331743
  C      -5.654391     -1.485479      1.247493
  C      -4.910445     -2.384383      2.044476
  C      -3.949629     -1.921208      2.921631
  C      -3.721240     -0.528000      3.053002
  C      -3.716155      0.391171      7.061286
  C      -4.667364      1.038310      8.037971
  C      -5.986232      0.798341      8.171670
  C      -6.754678     -0.221206      7.456153
  N      -6.115953     -1.322620      7.051312
  C      -6.858580     -2.287695      6.453846
  N      -8.157976     -2.285434      6.223343
  C      -8.828559     -1.150485      6.584489
  C     -10.211964     -1.049026      6.299285
  C     -10.892110      0.115580      6.585018
  C     -10.221542      1.217229      7.166622
  C      -8.879683      1.136133      7.477923
  C      -8.156094     -0.051558      7.207507
  H      -3.523912      5.402753      5.291139
  H      -4.181709      5.383764      6.933943
  H      -4.665727      2.705138      6.151812
  H      -6.028105      4.914520      4.515156
  H      -6.718380     -0.415524      4.295614
  H     -10.713658      1.287462      2.828665
  H     -11.723263      3.574839      2.751988
  H     -10.416535      5.543726      3.535243
  H      -8.116577      5.266949      4.379257
  H       1.270712      0.308554      4.134300
  H      -0.193566      0.843025      3.281915
  H       0.055353     -1.402793      5.346882
  H      -2.297557     -1.747577      5.114678
  H      -3.307747      3.229953      3.310201
  H      -5.989652      0.590589      0.729045
  H      -6.410046     -1.872344      0.562684
  H      -5.095887     -3.456022      1.962721
  H      -3.375640     -2.629805      3.517159
  H      -3.575008     -0.670708      7.329154
  H      -4.189798      0.387066      6.067076
  H      -4.238737      1.831467      8.657974
  H      -6.544481      1.420922      8.873800
  H      -6.304319     -3.177823      6.137891
  H     -10.701386     -1.902166      5.828268
  H     -11.954230      0.198271      6.348994
  H     -10.770605      2.139543      7.361821
  H      -8.369199      1.998099      7.908236
  N      -1.443260      3.967300      4.558461
  N      -1.781374      4.830676      3.778456
  H      -1.074956      5.588136      3.649255
92
Coordinates from ORCA-job orca E -6254.679591951493
  N      -2.558906      4.105596      6.650354
  Mo     -1.685252      2.437667      5.760008
  N      -2.428039      1.084325      7.015067
  C      -1.601953      0.871825      8.204833
  C      -1.047688      2.206937      8.687783
  N      -0.388762      2.891936      7.536349
  C      -0.362510      4.372147      7.680342
  C      -1.766811      4.946642      7.525579
  C       0.990407      2.355018      7.308867
  C       1.233439      2.233910      5.810036
  N       0.048545      1.622136      5.238647
  H      -1.684340      5.982917      7.142209
  H      -2.274752      5.026203      8.507864
  H       0.288430      4.748716      6.880592
  H       0.085618      4.652725      8.648284
  H       2.131917      1.623527      5.625099
  H       1.421042      3.230653      5.363024
  H       1.036479      1.353113      7.753683
  H       1.727741      2.995028      7.818193
  H      -2.185754      0.409697      9.017547
  H      -0.772579      0.174965      7.968893
  H      -1.873907      2.842961      9.028912
  H      -0.328966      2.086595      9.515093
  C      -3.752902      4.732448      6.146528
  C      -4.781399      3.723959      5.735551
  C      -5.836225      3.946481      4.933433
  C      -6.768532      2.877726      4.563711
  N      -6.341400      1.616791      4.677907
  C      -7.167369      0.636729      4.244967
  N      -8.367368      0.764906      3.709830
  C      -8.855703      2.037422      3.636976
  C     -10.163479      2.243522      3.132778
  C     -10.689977      3.516603      3.076361
  C      -9.933262      4.629488      3.514902
  C      -8.652168      4.458731      3.998543
  C      -8.081118      3.163188      4.066572
  C       0.194956      0.532858      4.264035
  C      -0.532229     -0.667504      4.794624
  C      -1.863910     -0.844461      4.704844
  C      -2.776412      0.031176      3.971834
  N      -2.702805      1.379245      4.111234
  C      -3.453027      2.147447      3.237257
  N      -4.289832      1.715363      2.338107
  C      -4.501455      0.364948      2.273123
  C      -5.479516     -0.134714      1.387785
  C      -5.708735     -1.494621      1.313179
  C      -4.954623     -2.392064      2.102207
  C      -3.978877     -1.927749      2.962090
  C      -3.744973     -0.534546      3.084038
  C      -3.707685      0.391298      7.068653
  C      -4.669477      1.029145      8.040358
  C      -5.986015      0.772701      8.166722
  C      -6.736101     -0.256745      7.445679
  N      -6.077905     -1.345575      7.037545
  C      -6.801659     -2.319344      6.431358
  N      -8.099794     -2.337223      6.194751
  C      -8.790660     -1.215633      6.559591
  C     -10.174162     -1.135498      6.268184
  C     -10.874838      0.016144      6.556688
  C     -10.225191      1.125772      7.146815
  C      -8.883728      1.065161      7.464520
  C      -8.139191     -0.108956      7.191520
  H      -3.511575      5.408540      5.285107
  H      -4.166399      5.401149      6.928827
  H      -4.670434      2.720042      6.153442
  H      -6.015978      4.941661      4.520165
  H      -6.777013     -0.381759      4.333973
  H     -10.730407      1.369431      2.810031
  H     -11.700089      3.672345      2.693904
  H     -10.369395      5.628390      3.468789
  H      -8.084928      5.323344      4.343900
  H       1.262609      0.303725      4.128542
  H      -0.205510      0.836720      3.281774
  H       0.052997     -1.404548      5.349971
  H      -2.300058     -1.750403      5.130034
  H      -3.317015      3.223594      3.317254
  H      -6.046529      0.580096      0.790917
  H      -6.476142     -1.882395      0.642101
  H      -5.144389     -3.463511      2.028214
  H      -3.397408     -2.635523      3.551430
  H      -3.559463     -0.669698      7.336191
  H      -4.177467      0.383211      6.073006
  H      -4.253329      1.827957      8.661677
  H      -6.556290      1.388324      8.865133
  H      -6.231740     -3.199187      6.114475
  H     -10.647304     -1.994193      5.790668
  H     -11.937124      0.082364      6.316244
  H     -10.790457      2.037721      7.344511
  H      -8.389944      1.933262      7.901754
  N      -1.441525      3.963220      4.552588
  N      -1.778473      4.826794      3.772268
  H      -1.081611      5.595863      3.661166
92
Coordinates from ORCA-job orca E -6254.679643042571
  N      -2.555067      4.111523      6.651200
  Mo     -1.685805      2.440222      5.760461
  N      -2.428412      1.090899      7.019397
  C      -1.603800      0.881339      8.210844
  C      -1.046004      2.217125      8.687713
  N      -0.386178      2.896225      7.533278
  C      -0.354631      4.376714      7.673382
  C      -1.757133      4.955845      7.517900
  C       0.991004      2.354594      7.305623
  C       1.233196      2.233732      5.806722
  N       0.046489      1.625351      5.235453
  H      -1.671645      5.988745      7.125995
  H      -2.262232      5.045314      8.500711
  H       0.297446      4.749052      6.872625
  H       0.095034      4.657769      8.640465
  H       2.129933      1.621003      5.621207
  H       1.423271      3.230079      5.359912
  H       1.033428      1.352181      7.749662
  H       1.730610      2.991702      7.815353
  H      -2.189771      0.425349      9.025496
  H      -0.776714      0.180290      7.979236
  H      -1.870671      2.856525      9.026285
  H      -0.327115      2.098473      9.515119
  C      -3.747493      4.740218      6.146926
  C      -4.780744      3.736047      5.738051
  C      -5.833063      3.965828      4.934478
  C      -6.773532      2.905296      4.562877
  N      -6.363058      1.640495      4.693071
  C      -7.194921      0.666475      4.258363
  N      -8.387590      0.803694      3.709182
  C      -8.859068      2.081372      3.617339
  C     -10.157080      2.298495      3.092716
  C     -10.665350      3.577704      3.012192
  C      -9.899673      4.685929      3.446798
  C      -8.628262      4.504236      3.951493
  C      -8.075602      3.202208      4.044470
  C       0.189831      0.533782      4.262982
  C      -0.535141     -0.665726      4.798201
  C      -1.867068     -0.843754      4.712250
  C      -2.783260      0.030060      3.982293
  N      -2.707968      1.378729      4.117124
  C      -3.461223      2.144588      3.243691
  N      -4.305941      1.710330      2.353008
  C      -4.521228      0.360033      2.295873
  C      -5.508259     -0.141166      1.421530
  C      -5.739882     -1.501039      1.353483
  C      -4.979218     -2.396815      2.138033
  C      -3.994940     -1.930942      2.987335
  C      -3.758615     -0.537656      3.103058
  C      -3.703418      0.389301      7.069270
  C      -4.669923      1.013847      8.044781
  C      -5.983571      0.742919      8.172108
  C      -6.725320     -0.286387      7.442249
  N      -6.055480     -1.359293      7.011420
  C      -6.769552     -2.331692      6.391895
  N      -8.068400     -2.362235      6.160871
  C      -8.772441     -1.257448      6.551309
  C     -10.158764     -1.191479      6.270126
  C     -10.874332     -0.056774      6.587589
  C     -10.237156      1.049381      7.197531
  C      -8.892781      1.002094      7.505055
  C      -8.132496     -0.154315      7.201170
  H      -3.504229      5.413860      5.283714
  H      -4.158122      5.412866      6.927451
  H      -4.675584      2.732048      6.157233
  H      -6.003114      4.962105      4.520035
  H      -6.816210     -0.355330      4.357911
  H     -10.730907      1.428069      2.772150
  H     -11.667652      3.741987      2.613137
  H     -10.321334      5.689948      3.381352
  H      -8.054850      5.365988      4.293678
  H       1.257103      0.304972      4.124081
  H      -0.214433      0.835574      3.281712
  H       0.051967     -1.402133      5.352394
  H      -2.300516     -1.750090      5.139237
  H      -3.321054      3.220719      3.316836
  H      -6.079878      0.572467      0.827657
  H      -6.514245     -1.889943      0.691114
  H      -5.170747     -3.468295      2.069235
  H      -3.409250     -2.637854      3.573487
  H      -3.548380     -0.672204      7.330847
  H      -4.172748      0.383734      6.073655
  H      -4.260609      1.812670      8.670650
  H      -6.558175      1.346616      8.877190
  H      -6.189648     -3.197765      6.055779
  H     -10.622703     -2.047129      5.778315
  H     -11.939258     -0.001613      6.356190
  H     -10.814888      1.947736      7.419886
  H      -8.409219      1.867974      7.957672
  N      -1.447279      3.963456      4.549487
  N      -1.789499      4.829781      3.774463
  H      -1.085528      5.589792      3.647342
92
Coordinates from ORCA-job orca E -6254.679710334342
  N      -2.558903      4.112931      6.658539
  Mo     -1.688260      2.444671      5.760412
  N      -2.427478      1.091815      7.017185
  C      -1.604680      0.882434      8.210074
  C      -1.048493      2.218574      8.686287
  N      -0.388828      2.898867      7.532716
  C      -0.356359      4.379026      7.676614
  C      -1.758331      4.960178      7.520027
  C       0.988549      2.358139      7.304504
  C       1.232161      2.246036      5.805246
  N       0.046136      1.640813      5.229120
  H      -1.671421      5.990639      7.121821
  H      -2.262320      5.056490      8.502625
  H       0.297428      4.752930      6.878027
  H       0.092430      4.656324      8.645138
  H       2.128972      1.634244      5.617152
  H       1.422734      3.244836      5.364214
  H       1.030352      1.353321      7.743108
  H       1.727268      2.992762      7.818600
  H      -2.192400      0.428761      9.024839
  H      -0.778265      0.179592      7.981373
  H      -1.874728      2.857012      9.022980
  H      -0.330429      2.101243      9.514600
  C      -3.748474      4.743469      6.150967
  C      -4.784840      3.743376      5.740117
  C      -5.829998      3.981942      4.929599
  C      -6.778061      2.932292      4.549130
  N      -6.392744      1.663457      4.710612
  C      -7.228394      0.695690      4.270532
  N      -8.407062      0.842141      3.694113
  C      -8.852889      2.125953      3.564546
  C     -10.131687      2.355047      2.999029
  C     -10.610403      3.641613      2.868753
  C      -9.833942      4.745554      3.294563
  C      -8.582337      4.552007      3.842399
  C      -8.059293      3.242312      3.986692
  C       0.191282      0.551888      4.254136
  C      -0.525290     -0.652343      4.789431
  C      -1.856566     -0.838462      4.707004
  C      -2.782261      0.031581      3.985743
  N      -2.711405      1.380922      4.120128
  C      -3.471354      2.143354      3.249450
  N      -4.326931      1.705554      2.370905
  C      -4.542479      0.354866      2.321026
  C      -5.542448     -0.149303      1.463361
  C      -5.771883     -1.509813      1.400228
  C      -4.996293     -2.402933      2.173046
  C      -3.999809     -1.933907      3.006289
  C      -3.765492     -0.540015      3.117508
  C      -3.695760      0.377512      7.061620
  C      -4.660575      0.975311      8.055179
  C      -5.970756      0.690068      8.191384
  C      -6.716821     -0.322059      7.442458
  N      -6.044496     -1.367035      6.950697
  C      -6.760406     -2.321458      6.306125
  N      -8.062869     -2.357197      6.098405
  C      -8.772461     -1.282174      6.556736
  C     -10.166111     -1.225606      6.312913
  C     -10.892912     -0.124770      6.713145
  C     -10.259871      0.955058      7.372628
  C      -8.906908      0.916590      7.641529
  C      -8.133139     -0.203684      7.247818
  H      -3.502033      5.416816      5.287993
  H      -4.158974      5.418410      6.929826
  H      -4.686727      2.739823      6.161792
  H      -5.984607      4.979553      4.512891
  H      -6.865527     -0.329392      4.389582
  H     -10.713462      1.488165      2.683013
  H     -11.597031      3.815024      2.435970
  H     -10.231822      5.755825      3.188904
  H      -8.002240      5.412055      4.177361
  H       1.259173      0.329185      4.110238
  H      -0.218912      0.853632      3.275469
  H       0.067837     -1.387924      5.338308
  H      -2.281593     -1.750009      5.131021
  H      -3.328725      3.219686      3.315101
  H      -6.125347      0.562548      0.878383
  H      -6.556331     -1.901037      0.751251
  H      -5.186300     -3.474954      2.108506
  H      -3.404557     -2.639178      3.584636
  H      -3.530796     -0.687191      7.304233
  H      -4.169982      0.384466      6.068744
  H      -4.252499      1.763837      8.694832
  H      -6.539826      1.271102      8.919133
  H      -6.178057     -3.165504      5.921655
  H     -10.628374     -2.061786      5.787211
  H     -11.964725     -0.077707      6.514028
  H     -10.848709      1.824937      7.667261
  H      -8.428351      1.763402      8.133361
  N      -1.461335      3.972492      4.553597
  N      -1.812374      4.844211      3.788435
  H      -1.096533      5.587478      3.632237
92
Coordinates from ORCA-job orca E -6254.679750882146
  N      -2.545676      4.127530      6.653831
  Mo     -1.688447      2.447766      5.761073
  N      -2.429736      1.107496      7.028997
  C      -1.607950      0.905103      8.224228
  C      -1.040880      2.242434      8.685972
  N      -0.379646      2.907559      7.524009
  C      -0.334839      4.388558      7.655614
  C      -1.732888      4.979131      7.499357
  C       0.992616      2.354838      7.294723
  C       1.231569      2.235067      5.795488
  N       0.039951      1.635188      5.225498
  H      -1.640475      6.003562      7.086948
  H      -2.230209      5.092461      8.483434
  H       0.319574      4.751111      6.852381
  H       0.119120      4.669814      8.620601
  H       2.123737      1.616477      5.607721
  H       1.427531      3.230501      5.349244
  H       1.026910      1.351240      7.736794
  H       1.737904      2.985114      7.804782
  H      -2.198706      0.464418      9.043932
  H      -0.786947      0.193574      8.002956
  H      -1.861623      2.889947      9.018650
  H      -0.321121      2.127963      9.513214
  C      -3.734138      4.762023      6.149520
  C      -4.780442      3.770339      5.745530
  C      -5.824726      4.020466      4.937040
  C      -6.787639      2.983661      4.559401
  N      -6.425921      1.709922      4.735846
  C      -7.274158      0.752846      4.297100
  N      -8.445336      0.913994      3.709208
  C      -8.866939      2.204040      3.562463
  C     -10.135207      2.449844      2.980340
  C     -10.588831      3.743272      2.829925
  C      -9.796823      4.837712      3.251537
  C      -8.555080      4.627768      3.815523
  C      -8.057614      3.310582      3.980882
  C       0.174970      0.537765      4.258646
  C      -0.543002     -0.659550      4.807272
  C      -1.875599     -0.840844      4.733516
  C      -2.803016      0.027374      4.012952
  N      -2.723650      1.377742      4.134171
  C      -3.486119      2.136125      3.262265
  N      -4.353191      1.695278      2.396603
  C      -4.577917      0.345450      2.362533
  C      -5.590144     -0.160526      1.520634
  C      -5.827569     -1.520298      1.471785
  C      -5.047519     -2.410916      2.242851
  C      -4.039286     -1.940210      3.060957
  C      -3.797193     -0.546612      3.158642
  C      -3.692241      0.383434      7.069177
  C      -4.670850      0.973051      8.053623
  C      -5.976510      0.665127      8.182131
  C      -6.696482     -0.363479      7.430185
  N      -5.996688     -1.389005      6.935860
  C      -6.685518     -2.356600      6.281786
  N      -7.985663     -2.422697      6.066990
  C      -8.723644     -1.368258      6.528603
  C     -10.116787     -1.343590      6.276812
  C     -10.871724     -0.261983      6.677191
  C     -10.267938      0.830268      7.343598
  C      -8.916063      0.822754      7.620281
  C      -8.114067     -0.277907      7.228009
  H      -3.486315      5.430485      5.282649
  H      -4.136686      5.443689      6.926717
  H      -4.691757      2.766569      6.168584
  H      -5.966364      5.019401      4.519083
  H      -6.929093     -0.276988      4.427384
  H     -10.729200      1.590074      2.667614
  H     -11.567292      3.929562      2.384147
  H     -10.174825      5.853788      3.129791
  H      -7.963413      5.481334      4.146665
  H       1.241128      0.310184      4.109752
  H      -0.240475      0.833661      3.280440
  H       0.050068     -1.393959      5.357726
  H      -2.300835     -1.748457      5.165674
  H      -3.334960      3.211984      3.315192
  H      -6.175414      0.549431      0.935730
  H      -6.621400     -1.912752      0.835080
  H      -5.243188     -3.482513      2.189058
  H      -3.441008     -2.644376      3.637542
  H      -3.519378     -0.679157      7.315082
  H      -4.160386      0.384033      6.073656
  H      -4.279582      1.771135      8.691982
  H      -6.561574      1.237756      8.903836
  H      -6.080276     -3.182486      5.893277
  H     -10.556056     -2.188026      5.744613
  H     -11.943143     -0.239361      6.471756
  H     -10.878663      1.685285      7.637166
  H      -8.460441      1.679415      8.116831
  N      -1.464138      3.964510      4.540442
  N      -1.819067      4.836570      3.777560
  H      -1.097516      5.570393      3.604250
92
Coordinates from ORCA-job orca E -6254.679774554882
  N      -2.544392      4.130668      6.651858
  Mo     -1.689187      2.447675      5.761686
  N      -2.427200      1.111617      7.035676
  C      -1.606836      0.914477      8.232627
  C      -1.038258      2.253399      8.686919
  N      -0.377902      2.912648      7.521163
  C      -0.330755      4.393928      7.647739
  C      -1.728075      4.985920      7.490446
  C       0.993420      2.357545      7.292283
  C       1.231320      2.236299      5.793099
  N       0.039199      1.636121      5.224476
  H      -1.634644      6.007476      7.071123
  H      -2.223373      5.106624      8.474627
  H       0.323754      4.753051      6.843072
  H       0.124197      4.677403      8.611600
  H       2.123248      1.617415      5.605193
  H       1.427146      3.231289      5.345796
  H       1.026029      1.354161      7.734975
  H       1.739699      2.987092      7.801810
  H      -2.199075      0.479861      9.054544
  H      -0.787148      0.199843      8.016401
  H      -1.858454      2.902880      9.017218
  H      -0.317747      2.142601      9.513984
  C      -3.731252      4.766583      6.146038
  C      -4.782002      3.778414      5.744927
  C      -5.824847      4.035194      4.936518
  C      -6.796427      3.007066      4.557696
  N      -6.447325      1.730027      4.735511
  C      -7.302597      0.780904      4.293420
  N      -8.470679      0.952765      3.702334
  C      -8.879550      2.246669      3.553645
  C     -10.142569      2.504111      2.965175
  C     -10.582448      3.801658      2.809787
  C      -9.781293      4.888912      3.232513
  C      -8.544391      4.667615      3.802710
  C      -8.060850      3.345857      3.973446
  C       0.173427      0.535648      4.261144
  C      -0.541041     -0.660925      4.815682
  C      -1.873433     -0.845320      4.745462
  C      -2.804378      0.019123      4.025465
  N      -2.725389      1.370251      4.140677
  C      -3.489447      2.124297      3.266400
  N      -4.360583      1.679095      2.407029
  C      -4.587134      0.329274      2.382188
  C      -5.604728     -0.180599      1.549145
  C      -5.843953     -1.540390      1.509955
  C      -5.060356     -2.427300      2.281728
  C      -4.046577     -1.952878      3.090733
  C      -3.802612     -0.559002      3.178775
  C      -3.685329      0.380181      7.073375
  C      -4.671128      0.964296      8.053210
  C      -5.976090      0.649603      8.174092
  C      -6.687473     -0.377941      7.412850
  N      -5.978211     -1.388443      6.900907
  C      -6.658548     -2.355241      6.237080
  N      -7.958898     -2.434029      6.027643
  C      -8.707357     -1.395834      6.509054
  C     -10.102129     -1.385652      6.265651
  C     -10.868553     -0.319815      6.685881
  C     -10.274688      0.770750      7.363739
  C      -8.921217      0.776958      7.632324
  C      -8.107347     -0.307558      7.220039
  H      -3.481775      5.431565      5.276837
  H      -4.130982      5.452497      6.920994
  H      -4.699102      2.774652      6.169182
  H      -5.958219      5.035381      4.518895
  H      -6.965615     -0.251711      4.420674
  H     -10.743738      1.649712      2.651413
  H     -11.556901      3.996797      2.359038
  H     -10.148278      5.908521      3.106688
  H      -7.946082      5.516150      4.134718
  H       1.239552      0.309308      4.110142
  H      -0.245288      0.827471      3.283160
  H       0.054853     -1.392770      5.366542
  H      -2.295589     -1.752871      5.180628
  H      -3.336698      3.200327      3.312336
  H      -6.192725      0.526459      0.963486
  H      -6.642218     -1.935702      0.880609
  H      -5.257984     -3.498906      2.235989
  H      -3.446101     -2.654094      3.668553
  H      -3.507478     -0.681379      7.320259
  H      -4.150242      0.376510      6.076649
  H      -4.287025      1.763381      8.694751
  H      -6.567157      1.216220      8.895481
  H      -6.045110     -3.167189      5.832405
  H     -10.533686     -2.228128      5.724125
  H     -11.941351     -0.308049      6.486882
  H     -10.894520      1.613622      7.672873
  H      -8.474163      1.632743      8.138051
  N      -1.467442      3.960618      4.535982
  N      -1.823346      4.831191      3.771820
  H      -1.098895      5.559753      3.588694
92
Coordinates from ORCA-job orca E -6254.679638243894
  N      -2.551736      4.116749      6.637536
  Mo     -1.683141      2.435267      5.761364
  N      -2.402951      1.097280      7.046075
  C      -1.584779      0.916521      8.246221
  C      -1.026783      2.261584      8.691193
  N      -0.374798      2.920900      7.520639
  C      -0.343973      4.402613      7.642527
  C      -1.747572      4.976241      7.484962
  C       1.002859      2.379690      7.293481
  C       1.239626      2.252016      5.794731
  N       0.055273      1.631584      5.231223
  H      -1.666052      6.001850      7.073965
  H      -2.247177      5.083124      8.468797
  H       0.304669      4.767863      6.835719
  H       0.107993      4.694359      8.605319
  H       2.139737      1.644492      5.608357
  H       1.421428      3.247644      5.342588
  H       1.048056      1.379917      7.743238
  H       1.741802      3.022062      7.797455
  H      -2.175011      0.483601      9.070637
  H      -0.760092      0.205317      8.037306
  H      -1.852893      2.904250      9.020567
  H      -0.304382      2.162989      9.518048
  C      -3.743027      4.751016      6.134298
  C      -4.793983      3.762535      5.731114
  C      -5.839635      4.025741      4.928404
  C      -6.829534      3.013433      4.549506
  N      -6.484395      1.727551      4.666632
  C      -7.363294      0.802582      4.218817
  N      -8.551284      1.005468      3.678568
  C      -8.956799      2.306193      3.601945
  C     -10.239468      2.593936      3.074497
  C     -10.680404      3.897555      2.997922
  C      -9.858391      4.961744      3.438314
  C      -8.598795      4.711151      3.943001
  C      -8.114617      3.381790      4.033514
  C       0.205503      0.530198      4.271937
  C      -0.490473     -0.673288      4.834747
  C      -1.819794     -0.876309      4.769998
  C      -2.760644     -0.027960      4.044744
  N      -2.697274      1.325171      4.148108
  C      -3.469947      2.062315      3.267316
  N      -4.335425      1.598245      2.411970
  C      -4.548234      0.245861      2.401645
  C      -5.562651     -0.284725      1.577180
  C      -5.792051     -1.646691      1.560502
  C      -5.000853     -2.516414      2.344326
  C      -3.987416     -2.022528      3.141510
  C      -3.754213     -0.625463      3.207399
  C      -3.661350      0.367116      7.084856
  C      -4.672991      0.996871      8.003580
  C      -5.990869      0.718535      8.068069
  C      -6.688135     -0.323490      7.316787
  N      -5.970297     -1.342570      6.831214
  C      -6.643441     -2.336471      6.201062
  N      -7.944266     -2.433519      5.999435
  C      -8.700162     -1.387182      6.450224
  C     -10.094927     -1.398430      6.208002
  C     -10.869780     -0.322609      6.584586
  C     -10.282262      0.801774      7.209553
  C      -8.928680      0.831001      7.473850
  C      -8.107726     -0.267252      7.117001
  H      -3.499734      5.420256      5.268687
  H      -4.142550      5.429399      6.915806
  H      -4.716025      2.759681      6.153418
  H      -5.966216      5.031737      4.521312
  H      -7.029354     -0.235229      4.287495
  H     -10.858543      1.755840      2.752432
  H     -11.672276      4.115250      2.598269
  H     -10.224866      5.987307      3.374622
  H      -7.984183      5.542547      4.288239
  H       1.274672      0.317574      4.122476
  H      -0.217470      0.809768      3.292060
  H       0.117796     -1.391928      5.389666
  H      -2.231935     -1.784897      5.212543
  H      -3.330471      3.140769      3.304769
  H      -6.157043      0.408228      0.981334
  H      -6.589152     -2.057550      0.939660
  H      -5.193380     -3.589548      2.317508
  H      -3.380306     -2.708706      3.730127
  H      -3.493382     -0.685339      7.375136
  H      -4.102954      0.319627      6.079288
  H      -4.301427      1.812681      8.631839
  H      -6.601063      1.326363      8.737769
  H      -6.023868     -3.152722      5.815043
  H     -10.518867     -2.264233      5.698337
  H     -11.941456     -0.323711      6.379816
  H     -10.905763      1.656913      7.473879
  H      -8.490328      1.714381      7.938891
  N      -1.455465      3.939700      4.525553
  N      -1.792195      4.783907      3.724410
  H      -1.078056      5.527536      3.561646
92
Coordinates from ORCA-job orca E -6254.679861817242
  N      -2.558686      4.114386      6.645773
  Mo     -1.685275      2.438258      5.760366
  N      -2.409252      1.095996      7.038642
  C      -1.596571      0.913231      8.242012
  C      -1.042482      2.257486      8.690891
  N      -0.384133      2.918587      7.525718
  C      -0.351026      4.399882      7.651571
  C      -1.752895      4.977936      7.487395
  C       0.993155      2.375749      7.303570
  C       1.238931      2.262713      5.805296
  N       0.057257      1.650752      5.226902
  H      -1.667371      5.999606      7.067076
  H      -2.253688      5.095774      8.469235
  H       0.303194      4.765400      6.849477
  H       0.097024      4.687652      8.617371
  H       2.138751      1.654970      5.618614
  H       1.425684      3.262237      5.364174
  H       1.033011      1.371849      7.744536
  H       1.730625      3.011840      7.817797
  H      -2.191322      0.481001      9.063604
  H      -0.771775      0.200805      8.037494
  H      -1.870883      2.899911      9.014724
  H      -0.325041      2.157925      9.521946
  C      -3.746692      4.747997      6.136798
  C      -4.796815      3.761677      5.727437
  C      -5.832589      4.030669      4.913498
  C      -6.828183      3.027653      4.527209
  N      -6.514394      1.739515      4.693365
  C      -7.399192      0.818707      4.248603
  N      -8.568940      1.028371      3.672309
  C      -8.942181      2.334475      3.538856
  C     -10.203374      2.631909      2.966022
  C     -10.608987      3.941844      2.825034
  C      -9.773310      5.002661      3.247488
  C      -8.536847      4.742152      3.801911
  C      -8.087980      3.406366      3.957647
  C       0.214236      0.561035      4.254680
  C      -0.471928     -0.655196      4.801238
  C      -1.799843     -0.868110      4.731988
  C      -2.750750     -0.019272      4.021078
  N      -2.696693      1.333492      4.138168
  C      -3.489427      2.073856      3.277782
  N      -4.367561      1.612291      2.434079
  C      -4.570153      0.258446      2.412925
  C      -5.596473     -0.270545      1.602565
  C      -5.812323     -1.634501      1.570375
  C      -4.995715     -2.506868      2.324382
  C      -3.972022     -2.013741      3.109059
  C      -3.751865     -0.615527      3.191126
  C      -3.661198      0.354377      7.073232
  C      -4.661792      0.948789      8.028599
  C      -5.974047      0.650539      8.121942
  C      -6.685945     -0.370099      7.354919
  N      -5.978080     -1.366616      6.811858
  C      -6.663430     -2.334328      6.154866
  N      -7.967941     -2.427106      5.978845
  C      -8.716125     -1.404086      6.492127
  C     -10.117056     -1.413494      6.288357
  C     -10.887885     -0.364749      6.742023
  C     -10.290743      0.728131      7.412475
  C      -8.930442      0.753401      7.641439
  C      -8.111583     -0.314890      7.197970
  H      -3.498674      5.419278      5.273196
  H      -4.150227      5.426536      6.916371
  H      -4.723055      2.758994      6.154242
  H      -5.944515      5.036199      4.501454
  H      -7.092371     -0.223955      4.363855
  H     -10.832210      1.796780      2.654846
  H     -11.582641      4.167214      2.386797
  H     -10.112018      6.033362      3.133260
  H      -7.913442      5.572506      4.133773
  H       1.284832      0.359333      4.100897
  H      -0.212175      0.850116      3.279237
  H       0.140943     -1.377294      5.346388
  H      -2.203069     -1.785785      5.163633
  H      -3.353965      3.152777      3.320084
  H      -6.209595      0.424802      1.028827
  H      -6.617897     -2.044501      0.959982
  H      -5.176418     -3.581696      2.285041
  H      -3.346983     -2.702921      3.674876
  H      -3.480629     -0.703510      7.334891
  H      -4.116037      0.330415      6.073352
  H      -4.284518      1.749698      8.672250
  H      -6.570848      1.229898      8.827552
  H      -6.051392     -3.134608      5.725784
  H     -10.550358     -2.256975      5.749846
  H     -11.965713     -0.366488      6.572353
  H     -10.913420      1.559502      7.745842
  H      -8.485408      1.612749      8.143026
  N      -1.478439      3.954755      4.536679
  N      -1.837734      4.814906      3.762497
  H      -1.120727      5.551141      3.580825
92
Coordinates from ORCA-job orca E -6254.679681101999
  N      -2.553154      4.123135      6.650447
  Mo     -1.691931      2.439937      5.766718
  N      -2.419518      1.100729      7.044146
  C      -1.594273      0.910338      8.239286
  C      -1.031688      2.254553      8.690108
  N      -0.378509      2.915612      7.521403
  C      -0.338873      4.397337      7.644073
  C      -1.739884      4.981691      7.489145
  C       0.995166      2.367372      7.290630
  C       1.230416      2.243154      5.791348
  N       0.039652      1.635982      5.228476
  H      -1.652170      6.004147      7.070698
  H      -2.235134      5.098689      8.473710
  H       0.311246      4.757453      6.836345
  H       0.117572      4.685829      8.605697
  H       2.124817      1.628056      5.603033
  H       1.420514      3.237636      5.340451
  H       1.033806      1.365401      7.735853
  H       1.739389      3.002017      7.796854
  H      -2.182238      0.474099      9.063439
  H      -0.771098      0.199874      8.022900
  H      -1.854473      2.899592      9.022621
  H      -0.307453      2.149693      9.514853
  C      -3.736976      4.760370      6.138998
  C      -4.791806      3.774860      5.742076
  C      -5.829224      4.036420      4.928783
  C      -6.802427      3.013500      4.547860
  N      -6.448334      1.738023      4.716060
  C      -7.300412      0.788698      4.269246
  N      -8.469822      0.960644      3.680754
  C      -8.884007      2.254652      3.541065
  C     -10.151213      2.511943      2.961084
  C     -10.595148      3.809511      2.815023
  C      -9.794936      4.896571      3.240539
  C      -8.555769      4.675306      3.805963
  C      -8.068087      3.353778      3.966696
  C       0.173638      0.530806      4.271493
  C      -0.541640     -0.660554      4.836666
  C      -1.874750     -0.844429      4.770648
  C      -2.807685      0.013361      4.043617
  N      -2.736899      1.365305      4.154587
  C      -3.495079      2.113002      3.269601
  N      -4.353345      1.661250      2.401272
  C      -4.571500      0.310571      2.376467
  C      -5.574173     -0.206408      1.529754
  C      -5.801626     -1.567937      1.485517
  C      -5.020952     -2.449571      2.266306
  C      -4.023039     -1.967897      3.090600
  C      -3.791918     -0.572006      3.184462
  C      -3.672589      0.360360      7.088008
  C      -4.660912      0.943130      8.067598
  C      -5.969792      0.640279      8.179374
  C      -6.689944     -0.367243      7.401867
  N      -5.984636     -1.357117      6.846932
  C      -6.669937     -2.300850      6.156639
  N      -7.972604     -2.378991      5.962997
  C      -8.717903     -1.358370      6.485225
  C     -10.115751     -1.345219      6.259120
  C     -10.880550     -0.296269      6.723088
  C     -10.282365      0.771681      7.432790
  C      -8.925893      0.772201      7.687769
  C      -8.112550     -0.292972      7.226228
  H      -3.484241      5.420093      5.266766
  H      -4.135183      5.451063      6.910382
  H      -4.715800      2.771775      6.174746
  H      -5.952964      5.035380      4.504986
  H      -6.957687     -0.243671      4.387673
  H     -10.750212      1.657800      2.642009
  H     -11.571425      4.004755      2.368375
  H     -10.165238      5.915923      3.122618
  H      -7.958668      5.523279      4.141775
  H       1.239435      0.303403      4.119769
  H      -0.247634      0.816144      3.292758
  H       0.054863     -1.388846      5.391579
  H      -2.295948     -1.749582      5.211234
  H      -3.353659      3.189843      3.318617
  H      -6.159234      0.496441      0.936031
  H      -6.587081     -1.968977      0.843738
  H      -5.208344     -3.522807      2.215202
  H      -3.423980     -2.664774      3.675237
  H      -3.485439     -0.698255      7.342994
  H      -4.137160      0.341078      6.091117
  H      -4.271736      1.726293      8.725119
  H      -6.556425      1.202143      8.907787
  H      -6.058916     -3.096803      5.718068
  H     -10.551106     -2.171578      5.696171
  H     -11.956260     -0.283412      6.540300
  H     -10.901640      1.599678      7.781206
  H      -8.476806      1.610558      8.219599
  N      -1.486725      3.944179      4.527449
  N      -1.853000      4.802306      3.754536
  H      -1.139157      5.540252      3.567268
92
Coordinates from ORCA-job orca E -6254.679952506904
  N      -2.556665      4.117141      6.645368
  Mo     -1.687237      2.436843      5.763655
  N      -2.407952      1.096731      7.045883
  C      -1.590524      0.916591      8.247118
  C      -1.033442      2.262784      8.691535
  N      -0.379253      2.920741      7.521954
  C      -0.344537      4.402474      7.642547
  C      -1.746913      4.980947      7.483069
  C       0.996666      2.376195      7.295614
  C       1.237096      2.257596      5.796833
  N       0.052031      1.645454      5.226471
  H      -1.662502      6.002230      7.061516
  H      -2.244081      5.099692      8.466541
  H       0.306436      4.764545      6.836311
  H       0.108061      4.693424      8.605274
  H       2.135281      1.647760      5.609241
  H       1.423801      3.254901      5.350631
  H       1.036673      1.373435      7.739039
  H       1.737080      3.012416      7.805491
  H      -2.182634      0.485937      9.071384
  H      -0.766165      0.204116      8.041414
  H      -1.859612      2.906632      9.018111
  H      -0.312011      2.164472      9.519407
  C      -3.744339      4.752868      6.138674
  C      -4.799400      3.770331      5.734080
  C      -5.834420      4.043346      4.920919
  C      -6.829511      3.040902      4.536246
  N      -6.511186      1.754997      4.704324
  C      -7.391050      0.830218      4.258742
  N      -8.558068      1.035040      3.675425
  C      -8.935833      2.339897      3.538269
  C     -10.196201      2.632204      2.960672
  C     -10.605654      3.940907      2.817024
  C      -9.775276      5.005148      3.241770
  C      -8.540314      4.749595      3.801919
  C      -8.087827      3.415414      3.960496
  C       0.200371      0.549582      4.260239
  C      -0.491583     -0.658772      4.817692
  C      -1.821227     -0.864355      4.754633
  C      -2.770457     -0.016141      4.039517
  N      -2.712634      1.336735      4.150353
  C      -3.498470      2.075993      3.282720
  N      -4.373641      1.614199      2.436423
  C      -4.579643      0.261145      2.419040
  C      -5.601663     -0.267361      1.603005
  C      -5.817833     -1.631143      1.569288
  C      -5.005639     -2.503793      2.327720
  C      -3.987748     -2.010931      3.120163
  C      -3.768124     -0.612631      3.204749
  C      -3.657379      0.350758      7.084556
  C      -4.660618      0.944205      8.038989
  C      -5.972755      0.645518      8.128711
  C      -6.680659     -0.373496      7.356497
  N      -5.966531     -1.361336      6.806887
  C      -6.644883     -2.324940      6.137209
  N      -7.948301     -2.422933      5.956531
  C      -8.702959     -1.407290      6.474998
  C     -10.103029     -1.419925      6.264505
  C     -10.879810     -0.377542      6.722882
  C     -10.290172      0.711058      7.407142
  C      -8.931030      0.738554      7.644017
  C      -8.105925     -0.321972      7.193410
  H      -3.495981      5.421302      5.272634
  H      -4.143521      5.434473      6.917740
  H      -4.729540      2.767329      6.163456
  H      -5.942941      5.047519      4.504710
  H      -7.078988     -0.211260      4.375293
  H     -10.820083      1.794698      2.645698
  H     -11.578056      4.162655      2.374241
  H     -10.117374      6.034502      3.125506
  H      -7.920430      5.581900      4.135566
  H       1.269271      0.341122      4.103561
  H      -0.228440      0.835110      3.284796
  H       0.118870     -1.380573      5.365907
  H      -2.227574     -1.777326      5.193256
  H      -3.361808      3.154387      3.323138
  H      -6.210277      0.428196      1.024671
  H      -6.618837     -2.040950      0.952753
  H      -5.184819     -3.578773      2.285077
  H      -3.365085     -2.700702      3.688150
  H      -3.470638     -0.704770      7.352561
  H      -4.111319      0.316931      6.084358
  H      -4.283569      1.739327      8.689675
  H      -6.571271      1.220881      8.836284
  H      -6.027141     -3.116729      5.700585
  H     -10.530702     -2.260671      5.717259
  H     -11.957085     -0.382759      6.549617
  H     -10.917730      1.536354      7.746640
  H      -8.491563      1.594216      8.156459
  N      -1.485366      3.944662      4.528713
  N      -1.848468      4.799352      3.750466
  H      -1.135452      5.538885      3.566506
92
Coordinates from ORCA-job orca E -6254.679981533823
  N      -2.562546      4.111168      6.647302
  Mo     -1.688390      2.433763      5.764703
  N      -2.402970      1.090765      7.048280
  C      -1.585502      0.914053      8.249881
  C      -1.032055      2.261640      8.693017
  N      -0.380736      2.920818      7.522771
  C      -0.350145      4.402470      7.643576
  C      -1.754350      4.976558      7.485432
  C       0.996502      2.379978      7.295640
  C       1.237084      2.264462      5.796677
  N       0.053848      1.649784      5.225359
  H      -1.673280      5.998321      7.064516
  H      -2.251340      5.093113      8.469242
  H       0.299016      4.766750      6.836860
  H       0.102425      4.694480      8.605997
  H       2.137008      1.657546      5.607915
  H       1.420999      3.263069      5.352159
  H       1.038894      1.376606      7.737447
  H       1.735355      3.017248      7.806491
  H      -2.176854      0.483110      9.074554
  H      -0.759593      0.202975      8.045552
  H      -1.859809      2.903263      9.019972
  H      -0.309776      2.165903      9.520454
  C      -3.750245      4.747474      6.141151
  C      -4.806682      3.767116      5.734322
  C      -5.838327      4.045601      4.918726
  C      -6.839695      3.050688      4.530602
  N      -6.534131      1.762438      4.704231
  C      -7.419955      0.844363      4.256399
  N      -8.581701      1.058334      3.665792
  C      -8.946303      2.366308      3.521988
  C     -10.200110      2.668399      2.935330
  C     -10.596603      3.980338      2.785161
  C      -9.759176      5.038142      3.212002
  C      -8.530081      4.772950      3.780550
  C      -8.091005      3.435176      3.946136
  C       0.205793      0.558087      4.254909
  C      -0.478780     -0.655656      4.809812
  C      -1.807338     -0.868218      4.748019
  C      -2.762246     -0.023034      4.037050
  N      -2.710929      1.329792      4.151159
  C      -3.504723      2.067397      3.289378
  N      -4.383676      1.603275      2.448262
  C      -4.583031      0.249264      2.428839
  C      -5.608454     -0.282295      1.619020
  C      -5.816296     -1.647263      1.581346
  C      -4.992060     -2.517963      2.328990
  C      -3.971479     -2.021899      3.115891
  C      -3.760502     -0.622578      3.205222
  C      -3.650283      0.341242      7.088843
  C      -4.655644      0.937611      8.038695
  C      -5.969154      0.643069      8.124349
  C      -6.677975     -0.374972      7.352529
  N      -5.963565     -1.357664      6.793850
  C      -6.642366     -2.322088      6.125976
  N      -7.946709     -2.425899      5.955294
  C      -8.702196     -1.416070      6.483890
  C     -10.103834     -1.435565      6.284776
  C     -10.882686     -0.399635      6.754169
  C     -10.293351      0.689136      7.438293
  C      -8.932329      0.723660      7.663230
  C      -8.104894     -0.330008      7.201102
  H      -3.501893      5.417738      5.276669
  H      -4.149154      5.427122      6.922068
  H      -4.741141      2.764198      6.164875
  H      -5.938505      5.050638      4.502396
  H      -7.118328     -0.199620      4.377368
  H     -10.829733      1.835724      2.619034
  H     -11.564216      4.209628      2.335780
  H     -10.090914      6.070274      3.090469
  H      -7.904624      5.600654      4.115217
  H       1.275393      0.355646      4.095162
  H      -0.226571      0.844650      3.281337
  H       0.136370     -1.375675      5.355129
  H      -2.208585     -1.784230      5.185066
  H      -3.372034      3.146318      3.330450
  H      -6.225747      0.411692      1.048051
  H      -6.619616     -2.059558      0.969493
  H      -5.164322     -3.593916      2.282575
  H      -3.339867     -2.709973      3.675985
  H      -3.460684     -0.712488      7.362734
  H      -4.102802      0.298887      6.088661
  H      -4.278644      1.731774      8.690616
  H      -6.567394      1.220880      8.830072
  H      -6.024270     -3.109213      5.681528
  H     -10.531232     -2.276548      5.737688
  H     -11.961302     -0.410101      6.589803
  H     -10.922536      1.509282      7.787076
  H      -8.494215      1.579621      8.176367
  N      -1.493038      3.943030      4.530768
  N      -1.859197      4.794803      3.750696
  H      -1.150005      5.538269      3.567904
92
Coordinates from ORCA-job orca E -6254.680010335553
  N      -2.570204      4.101903      6.653471
  Mo     -1.688541      2.432885      5.764443
  N      -2.398840      1.080571      7.042388
  C      -1.578396      0.900955      8.241544
  C      -1.030149      2.247643      8.692117
  N      -0.382415      2.915594      7.525202
  C      -0.359308      4.396753      7.652888
  C      -1.766825      4.963807      7.500442
  C       0.997041      2.381750      7.294576
  C       1.237770      2.271994      5.794905
  N       0.055904      1.656433      5.221509
  H      -1.691886      5.990094      7.089773
  H      -2.264363      5.067535      8.485430
  H       0.286230      4.768296      6.846529
  H       0.093656      4.686931      8.615718
  H       2.138887      1.667320      5.604472
  H       1.420025      3.272290      5.353500
  H       1.044222      1.377015      7.732811
  H       1.733742      3.020276      7.807004
  H      -2.166315      0.462361      9.064575
  H      -0.749550      0.194943      8.031726
  H      -1.859539      2.884755      9.023499
  H      -0.306845      2.149603      9.518398
  C      -3.762858      4.736620      6.156192
  C      -4.815135      3.756064      5.739396
  C      -5.843426      4.036387      4.920342
  C      -6.841680      3.040485      4.525417
  N      -6.539059      1.752743      4.708740
  C      -7.422614      0.833013      4.259595
  N      -8.579337      1.045171      3.658626
  C      -8.940418      2.352855      3.502974
  C     -10.188636      2.653044      2.903680
  C     -10.582415      3.964666      2.743677
  C      -9.747745      5.023768      3.172565
  C      -8.523610      4.760389      3.752659
  C      -8.087599      3.423068      3.928532
  C       0.209991      0.572270      4.242452
  C      -0.468174     -0.648164      4.791186
  C      -1.796018     -0.865315      4.730879
  C      -2.755365     -0.020366      4.025319
  N      -2.709636      1.331566      4.147312
  C      -3.511343      2.070999      3.294591
  N      -4.393709      1.608060      2.456244
  C      -4.585880      0.253163      2.428493
  C      -5.613686     -0.278275      1.621592
  C      -5.812308     -1.644284      1.573107
  C      -4.976473     -2.515709      2.306943
  C      -3.954975     -2.019351      3.092510
  C      -3.753464     -0.619535      3.193276
  C      -3.647270      0.332433      7.088109
  C      -4.646593      0.933275      8.041499
  C      -5.961961      0.648806      8.131710
  C      -6.680961     -0.365247      7.364623
  N      -5.974339     -1.352351      6.803830
  C      -6.661126     -2.313277      6.139061
  N      -7.966711     -2.410070      5.974058
  C      -8.714482     -1.396362      6.506166
  C     -10.117077     -1.408500      6.313291
  C     -10.888885     -0.369842      6.788348
  C     -10.291362      0.714312      7.472702
  C      -8.928851      0.742673      7.689811
  C      -8.108491     -0.313510      7.221065
  H      -3.520121      5.419028      5.300004
  H      -4.164511      5.402935      6.947208
  H      -4.749081      2.752686      6.166631
  H      -5.941747      5.042097      4.505277
  H      -7.125546     -0.210763      4.393450
  H     -10.816419      1.819496      2.586170
  H     -11.546109      4.192680      2.285316
  H     -10.077496      6.055579      3.043110
  H      -7.899540      5.589018      4.087683
  H       1.279969      0.375566      4.078123
  H      -0.226134      0.863873      3.272091
  H       0.150671     -1.368138      5.332318
  H      -2.193788     -1.784243      5.165361
  H      -3.380726      3.150064      3.338761
  H      -6.239542      0.416431      1.060914
  H      -6.616991     -2.056743      0.963165
  H      -5.140138     -3.592529      2.250520
  H      -3.314683     -2.707896      3.642171
  H      -3.456178     -0.720217      7.366186
  H      -4.103445      0.284695      6.089966
  H      -4.261358      1.721786      8.695450
  H      -6.552657      1.231262      8.840051
  H      -6.049238     -3.104306      5.692935
  H     -10.550870     -2.246581      5.766781
  H     -11.968277     -0.374957      6.628968
  H     -10.915058      1.535959      7.827693
  H      -8.484744      1.595102      8.203728
  N      -1.499245      3.949961      4.539995
  N      -1.868518      4.801853      3.761447
  H      -1.166839      5.555320      3.591153
92
Coordinates from ORCA-job orca E -6254.680037668748
  N      -2.575007      4.099916      6.659413
  Mo     -1.691429      2.433396      5.766844
  N      -2.391747      1.077575      7.047469
  C      -1.567186      0.901849      8.244811
  C      -1.019249      2.250443      8.691609
  N      -0.378459      2.918468      7.520846
  C      -0.357859      4.399776      7.646687
  C      -1.767823      4.962812      7.502840
  C       1.000650      2.386905      7.283616
  C       1.236534      2.280254      5.782916
  N       0.052907      1.665062      5.213492
  H      -1.698194      5.989525      7.092434
  H      -2.259998      5.064244      8.490632
  H       0.281966      4.772177      6.836204
  H       0.100275      4.692154      8.606446
  H       2.137194      1.676087      5.588747
  H       1.417243      3.280967      5.341830
  H       1.049837      1.380868      7.718640
  H       1.738825      3.024343      7.795347
  H      -2.152202      0.463910      9.070229
  H      -0.737789      0.196627      8.034418
  H      -1.847699      2.886711      9.026716
  H      -0.291412      2.154402      9.514190
  C      -3.768490      4.738257      6.169541
  C      -4.827053      3.766678      5.748744
  C      -5.846501      4.062238      4.924017
  C      -6.856821      3.081593      4.522554
  N      -6.584942      1.791517      4.733687
  C      -7.478044      0.882343      4.282423
  N      -8.617465      1.107786      3.653862
  C      -8.946161      2.419785      3.464767
  C     -10.173194      2.734782      2.830269
  C     -10.534005      4.051312      2.635691
  C      -9.686757      5.100432      3.064238
  C      -8.482720      4.822415      3.678633
  C      -8.080428      3.479706      3.890213
  C       0.202306      0.583741      4.230340
  C      -0.465471     -0.640355      4.784141
  C      -1.793073     -0.863243      4.736159
  C      -2.763766     -0.023128      4.040147
  N      -2.720842      1.329045      4.158627
  C      -3.534956      2.064457      3.314267
  N      -4.431499      1.597231      2.493463
  C      -4.621445      0.241876      2.473343
  C      -5.663156     -0.293843      1.687437
  C      -5.856224     -1.660772      1.641915
  C      -5.000554     -2.528613      2.356924
  C      -3.966659     -2.027751      3.123198
  C      -3.771454     -0.627056      3.223053
  C      -3.633232      0.317457      7.095174
  C      -4.638936      0.910546      8.046199
  C      -5.953569      0.620249      8.131050
  C      -6.665299     -0.392775      7.356555
  N      -5.948262     -1.357003      6.769510
  C      -6.625113     -2.316186      6.092546
  N      -7.930557     -2.433149      5.939886
  C      -8.690016     -1.443959      6.501025
  C     -10.094442     -1.478479      6.324753
  C     -10.879729     -0.464971      6.831090
  C     -10.294220      0.615009      7.532180
  C      -8.929688      0.664871      7.732931
  C      -8.095347     -0.364585      7.230896
  H      -3.526689      5.425915      5.317092
  H      -4.165810      5.399860      6.966748
  H      -4.774102      2.762641      6.177559
  H      -5.924838      5.068474      4.506319
  H      -7.205888     -0.164806      4.441020
  H     -10.811141      1.909006      2.512660
  H     -11.481325      4.291014      2.149990
  H      -9.990901      6.136316      2.907472
  H      -7.848420      5.643808      4.012133
  H       1.271376      0.392259      4.054247
  H      -0.245231      0.875586      3.265388
  H       0.161260     -1.357447      5.319969
  H      -2.182792     -1.783553      5.175039
  H      -3.402689      3.143598      3.349712
  H      -6.302945      0.398131      1.139228
  H      -6.671038     -2.076657      1.047966
  H      -5.158306     -3.606333      2.300641
  H      -3.311256     -2.713689      3.658277
  H      -3.429436     -0.731314      7.380210
  H      -4.087064      0.255154      6.097311
  H      -4.258222      1.694066      8.708711
  H      -6.547620      1.195460      8.842396
  H      -6.004270     -3.086865      5.623732
  H     -10.519097     -2.313400      5.766331
  H     -11.960784     -0.487632      6.685057
  H     -10.928706      1.415986      7.914291
  H      -8.496248      1.513936      8.261216
  N      -1.517713      3.948721      4.539142
  N      -1.897259      4.796777      3.761148
  H      -1.202177      5.555462      3.587286
92
Coordinates from ORCA-job orca E -6254.680066562438
  N      -2.578893      4.098941      6.665249
  Mo     -1.695581      2.434635      5.769130
  N      -2.393935      1.076427      7.047878
  C      -1.564200      0.895837      8.240848
  C      -1.016746      2.243490      8.691800
  N      -0.379611      2.916317      7.521623
  C      -0.361141      4.397319      7.651452
  C      -1.772246      4.958380      7.512813
  C       0.999980      2.387689      7.280452
  C       1.232079      2.281749      5.779160
  N       0.047632      1.665498      5.212898
  H      -1.704734      5.987517      7.108289
  H      -2.263376      5.052862      8.501825
  H       0.275733      4.772802      6.840047
  H       0.099074      4.688104      8.610698
  H       2.133015      1.678771      5.582497
  H       1.410352      3.282795      5.337861
  H       1.052515      1.381497      7.714742
  H       1.738006      3.026378      7.790719
  H      -2.145020      0.452508      9.066304
  H      -0.733992      0.193879      8.022915
  H      -1.845046      2.877528      9.031474
  H      -0.286636      2.145169      9.512072
  C      -3.769361      4.740327      6.172534
  C      -4.828479      3.769093      5.751696
  C      -5.845275      4.062298      4.922850
  C      -6.853501      3.079141      4.522032
  N      -6.580273      1.790141      4.738165
  C      -7.470760      0.878390      4.287219
  N      -8.608084      1.099878      3.653601
  C      -8.937840      2.410575      3.458571
  C     -10.162655      2.721615      2.817910
  C     -10.524340      4.036972      2.617185
  C      -9.680286      5.088815      3.045326
  C      -8.478352      4.814677      3.665506
  C      -8.075219      3.473192      3.883665
  C       0.195821      0.585673      4.228047
  C      -0.471577     -0.638871      4.780586
  C      -1.799050     -0.861625      4.732971
  C      -2.768869     -0.019709      4.037740
  N      -2.725092      1.332308      4.158395
  C      -3.536782      2.069514      3.313257
  N      -4.430249      1.603969      2.488092
  C      -4.620074      0.248687      2.464026
  C      -5.657620     -0.285483      1.671543
  C      -5.851275     -1.652235      1.623295
  C      -5.000449     -2.521514      2.342359
  C      -3.970204     -2.022228      3.114465
  C      -3.774216     -0.621798      3.216460
  C      -3.637037      0.318904      7.098228
  C      -4.637958      0.909946      8.055295
  C      -5.951907      0.618475      8.146229
  C      -6.666004     -0.393037      7.371380
  N      -5.950491     -1.357203      6.782272
  C      -6.628922     -2.313672      6.103066
  N      -7.934578     -2.427440      5.949139
  C      -8.692349     -1.438529      6.513051
  C     -10.096755     -1.469423      6.335951
  C     -10.880012     -0.455697      6.845001
  C     -10.292630      0.620766      7.549859
  C      -8.928134      0.666995      7.751528
  C      -8.095856     -0.362569      7.246412
  H      -3.524349      5.425587      5.319097
  H      -4.166455      5.404380      6.967732
  H      -4.778282      2.765572      6.183789
  H      -5.923594      5.067048      4.501739
  H      -7.196397     -0.167545      4.448147
  H     -10.798404      1.893980      2.500741
  H     -11.469886      4.273700      2.126571
  H      -9.985413      6.123653      2.883631
  H      -7.846207      5.637779      3.998804
  H       1.264729      0.393971      4.050984
  H      -0.252190      0.879142      3.263822
  H       0.155776     -1.356560      5.314938
  H      -2.188985     -1.782707      5.169854
  H      -3.407260      3.148701      3.353764
  H      -6.294134      0.407517      1.120833
  H      -6.663174     -2.066906      1.024538
  H      -5.159315     -3.598991      2.284608
  H      -3.318260     -2.708811      3.652842
  H      -3.433742     -0.730857      7.379806
  H      -4.094705      0.260039      6.101794
  H      -4.254179      1.692197      8.717518
  H      -6.543006      1.191195      8.862063
  H      -6.009335     -3.083960      5.632024
  H     -10.523000     -2.301655      5.774738
  H     -11.960996     -0.475338      6.697954
  H     -10.925593      1.421948      7.934077
  H      -8.492742      1.513170      8.282832
  N      -1.521429      3.950858      4.542425
  N      -1.901003      4.797209      3.762319
  H      -1.206745      5.556670      3.588485
92
Coordinates from ORCA-job orca E -6254.680111245065
  N      -2.583185      4.099549      6.676082
  Mo     -1.700897      2.440146      5.771580
  N      -2.397511      1.077107      7.045150
  C      -1.559850      0.886728      8.230798
  C      -1.011886      2.231378      8.689926
  N      -0.379526      2.912846      7.521769
  C      -0.364036      4.393245      7.659930
  C      -1.776919      4.951522      7.531756
  C       1.000458      2.388513      7.273187
  C       1.226132      2.285284      5.770629
  N       0.039468      1.669563      5.208034
  H      -1.713188      5.985455      7.139331
  H      -2.265508      5.032438      8.523283
  H       0.267490      4.774718      6.847099
  H       0.100293      4.680269      8.618353
  H       2.126513      1.682898      5.569511
  H       1.402218      3.287139      5.330285
  H       1.058327      1.381644      7.705298
  H       1.738652      3.028502      7.781416
  H      -2.134208      0.434419      9.055873
  H      -0.729198      0.189432      7.999932
  H      -1.839489      2.862360      9.036858
  H      -0.278764      2.127602      9.506753
  C      -3.772895      4.744273      6.185846
  C      -4.830241      3.773319      5.759590
  C      -5.840604      4.063084      4.921501
  C      -6.845913      3.077061      4.519393
  N      -6.577882      1.789623      4.752481
  C      -7.465640      0.875281      4.302233
  N      -8.597123      1.091862      3.656395
  C      -8.920564      2.400680      3.441248
  C     -10.136949      2.707120      2.782524
  C     -10.491028      4.020667      2.558445
  C      -9.647848      5.075455      2.980874
  C      -8.454412      4.805893      3.619042
  C      -8.058798      3.466116      3.861555
  C       0.184674      0.593233      4.218966
  C      -0.480584     -0.632634      4.769962
  C      -1.808164     -0.855000      4.726322
  C      -2.778849     -0.010238      4.035798
  N      -2.732886      1.341759      4.158886
  C      -3.543858      2.081280      3.315294
  N      -4.437212      1.618208      2.488482
  C      -4.629141      0.263223      2.461924
  C      -5.666308     -0.268516      1.667337
  C      -5.863285     -1.634799      1.619029
  C      -5.016672     -2.506245      2.340415
  C      -3.986035     -2.009553      3.113568
  C      -3.785885     -0.609545      3.214545
  C      -3.643117      0.324090      7.096567
  C      -4.636293      0.906147      8.066403
  C      -5.948070      0.608266      8.168124
  C      -6.664825     -0.399082      7.389375
  N      -5.950691     -1.356796      6.787807
  C      -6.630895     -2.306780      6.101354
  N      -7.936959     -2.418615      5.949057
  C      -8.693465     -1.437299      6.527620
  C     -10.098427     -1.467116      6.355147
  C     -10.880794     -0.461634      6.881572
  C     -10.292127      0.605319      7.599590
  C      -8.926885      0.650918      7.795751
  C      -8.095236     -0.370100      7.272299
  H      -3.527938      5.433575      5.335933
  H      -4.170961      5.404131      6.984070
  H      -4.785546      2.770691      6.194175
  H      -5.916960      5.065853      4.495839
  H      -7.194536     -0.169081      4.476016
  H     -10.772576      1.877560      2.470223
  H     -11.429682      4.253806      2.053062
  H      -9.947163      6.108877      2.800362
  H      -7.823082      5.631334      3.947871
  H       1.253084      0.402055      4.038179
  H      -0.266191      0.889969      3.257149
  H       0.148976     -1.351749      5.299852
  H      -2.197177     -1.777419      5.160798
  H      -3.414842      3.160312      3.359367
  H      -6.300361      0.425856      1.115531
  H      -6.675324     -2.047474      1.019099
  H      -5.179692     -3.583179      2.284167
  H      -3.337489     -2.697218      3.654502
  H      -3.441716     -0.729236      7.365459
  H      -4.107658      0.278707      6.102440
  H      -4.249209      1.686745      8.728738
  H      -6.534771      1.172647      8.893971
  H      -6.012590     -3.072829      5.621943
  H     -10.526099     -2.292088      5.784399
  H     -11.962304     -0.480522      6.738281
  H     -10.924755      1.399631      7.998350
  H      -8.490046      1.489554      8.337605
  N      -1.526324      3.960282      4.549918
  N      -1.906063      4.806817      3.769856
  H      -1.212244      5.567106      3.597808
92
Coordinates from ORCA-job orca E -6254.680158856400
  N      -2.588008      4.101930      6.690658
  Mo     -1.708080      2.448135      5.775248
  N      -2.401913      1.079031      7.042583
  C      -1.555898      0.877372      8.220072
  C      -1.005789      2.218059      8.687876
  N      -0.378839      2.908693      7.521651
  C      -0.365673      4.388357      7.669491
  C      -1.780531      4.943940      7.555598
  C       1.000739      2.388077      7.262948
  C       1.218227      2.290368      5.758592
  N       0.028350      1.677130      5.199518
  H      -1.721392      5.983598      7.178368
  H      -2.264786      5.008205      8.550513
  H       0.258659      4.776501      6.854204
  H       0.104933      4.670836      8.626250
  H       2.117353      1.688342      5.550844
  H       1.392394      3.293810      5.321085
  H       1.063765      1.379751      7.691010
  H       1.740216      3.027924      7.769354
  H      -2.123671      0.415912      9.044631
  H      -0.725676      0.184274      7.975295
  H      -1.831863      2.846306      9.043120
  H      -0.268931      2.107681      9.500390
  C      -3.776665      4.752426      6.205408
  C      -4.833789      3.785182      5.770567
  C      -5.829677      4.075169      4.915138
  C      -6.837098      3.092849      4.509345
  N      -6.593595      1.807855      4.781150
  C      -7.484701      0.895392      4.334853
  N      -8.599894      1.111303      3.660637
  C      -8.896510      2.418188      3.400733
  C     -10.091722      2.724456      2.704124
  C     -10.417298      4.035945      2.430892
  C      -9.566262      5.089140      2.841357
  C      -8.393881      4.819776      3.517294
  C      -8.026976      3.481694      3.810618
  C       0.168807      0.607368      4.202466
  C      -0.492994     -0.621826      4.749772
  C      -1.820938     -0.844091      4.713011
  C      -2.795237      0.004484      4.032589
  N      -2.745484      1.356213      4.159268
  C      -3.559753      2.099646      3.322770
  N      -4.460833      1.640918      2.501841
  C      -4.657807      0.286656      2.474645
  C      -5.703497     -0.240393      1.688214
  C      -5.905287     -1.605918      1.639480
  C      -5.055493     -2.481518      2.351967
  C      -4.016443     -1.989621      3.116794
  C      -3.810703     -0.590286      3.218162
  C      -3.649163      0.329678      7.093146
  C      -4.635617      0.898452      8.077063
  C      -5.943210      0.586684      8.192359
  C      -6.658655     -0.421242      7.412735
  N      -5.941274     -1.362394      6.789000
  C      -6.618834     -2.310792      6.098030
  N      -7.925217     -2.433932      5.957469
  C      -8.685814     -1.471106      6.561153
  C     -10.092371     -1.515220      6.405685
  C     -10.880440     -0.530792      6.962517
  C     -10.296072      0.528618      7.694987
  C      -8.928945      0.589007      7.872780
  C      -8.090960     -0.409661      7.316945
  H      -3.531705      5.448648      5.361461
  H      -4.175026      5.405282      7.009274
  H      -4.803184      2.784655      6.211657
  H      -5.892308      5.074468      4.479694
  H      -7.231864     -0.148038      4.538469
  H     -10.734150      1.896441      2.401781
  H     -11.339072      4.268838      1.895227
  H      -9.843018      6.121208      2.621435
  H      -7.756863      5.644762      3.835914
  H       1.236317      0.417828      4.014806
  H      -0.287319      0.910284      3.245109
  H       0.140152     -1.343796      5.271467
  H      -2.207640     -1.768549      5.144920
  H      -3.426732      3.178129      3.367545
  H      -6.340021      0.456654      1.142660
  H      -6.723765     -2.014887      1.045788
  H      -5.223370     -3.557722      2.296059
  H      -3.365836     -2.680074      3.651578
  H      -3.449373     -0.728003      7.345084
  H      -4.120613      0.300939      6.101448
  H      -4.248129      1.679673      8.738515
  H      -6.526635      1.139592      8.929397
  H      -5.997732     -3.063589      5.601624
  H     -10.517272     -2.334733      5.825090
  H     -11.963467     -0.561241      6.833316
  H     -10.933672      1.305316      8.119707
  H      -8.495824      1.421588      8.426707
  N      -1.536040      3.973687      4.560333
  N      -1.918752      4.821114      3.782527
  H      -1.228108      5.585382      3.615265
92
Coordinates from ORCA-job orca E -6254.680212695044
  N      -2.596179      4.103882      6.705313
  Mo     -1.717083      2.457007      5.778193
  N      -2.405142      1.079528      7.038057
  C      -1.552228      0.866913      8.208090
  C      -1.001094      2.203829      8.684924
  N      -0.380493      2.905274      7.521252
  C      -0.371391      4.384034      7.680354
  C      -1.788720      4.935200      7.581167
  C       0.999201      2.390413      7.251822
  C       1.208699      2.301314      5.745628
  N       0.017015      1.689057      5.188486
  H      -1.735356      5.981144      7.221458
  H      -2.268767      4.980430      8.579250
  H       0.245103      4.780531      6.863042
  H       0.105133      4.661488      8.635694
  H       2.107717      1.701860      5.530109
  H       1.379047      3.307607      5.313193
  H       1.068630      1.380284      7.674687
  H       1.739097      3.030553      7.757153
  H      -2.114288      0.396558      9.031596
  H      -0.722559      0.177577      7.950934
  H      -1.826629      2.827821      9.048588
  H      -0.260523      2.087679      9.493174
  C      -3.786036      4.759049      6.228311
  C      -4.842007      3.795865      5.782012
  C      -5.817814      4.087307      4.903874
  C      -6.831651      3.114829      4.490907
  N      -6.625212      1.832549      4.804562
  C      -7.524035      0.928080      4.358572
  N      -8.618388      1.150049      3.652296
  C      -8.875307      2.454890      3.344572
  C     -10.042821      2.767156      2.604936
  C     -10.326318      4.075879      2.277742
  C      -9.459493      5.120717      2.676486
  C      -8.314453      4.845475      3.395326
  C      -7.990394      3.509645      3.744829
  C       0.155893      0.626024      4.184020
  C      -0.499091     -0.607948      4.728918
  C      -1.826848     -0.833415      4.700790
  C      -2.807250      0.015975      4.031241
  N      -2.756202      1.367673      4.160000
  C      -3.575192      2.112484      3.329979
  N      -4.485351      1.655483      2.517982
  C      -4.686171      0.301698      2.493704
  C      -5.742749     -0.223387      1.720612
  C      -5.947402     -1.588519      1.674411
  C      -5.090185     -2.465982      2.375586
  C      -4.040625     -1.976164      3.127163
  C      -3.831578     -0.577072      3.226569
  C      -3.653633      0.333682      7.084975
  C      -4.633719      0.886817      8.083591
  C      -5.937414      0.562137      8.210323
  C      -6.653404     -0.442399      7.427653
  N      -5.935090     -1.353674      6.761641
  C      -6.611789     -2.296772      6.063223
  N      -7.918705     -2.439123      5.948550
  C      -8.681676     -1.508188      6.597666
  C     -10.090568     -1.576698      6.475962
  C     -10.884027     -0.628915      7.086178
  C     -10.302347      0.417647      7.838874
  C      -8.932423      0.503392      7.980711
  C      -8.088208     -0.457569      7.370031
  H      -3.543981      5.466484      5.393488
  H      -4.185648      5.399902      7.041273
  H      -4.830555      2.799313      6.232442
  H      -5.858266      5.082575      4.456831
  H      -7.300854     -0.114763      4.596003
  H     -10.697958      1.945580      2.312474
  H     -11.226326      4.313147      1.708077
  H      -9.702130      6.151150      2.412979
  H      -7.665948      5.665577      3.703123
  H       1.222948      0.440976      3.989725
  H      -0.306520      0.932917      3.230976
  H       0.139874     -1.331146      5.241761
  H      -2.208580     -1.760678      5.130978
  H      -3.437882      3.190539      3.372056
  H      -6.385032      0.474420      1.182852
  H      -6.774120     -1.995879      1.091096
  H      -5.261243     -3.541798      2.321973
  H      -3.384823     -2.667597      3.654275
  H      -3.457978     -0.729869      7.313723
  H      -4.132036      0.326820      6.095935
  H      -4.246512      1.667712      8.745656
  H      -6.516631      1.102635      8.959479
  H      -5.989428     -3.026339      5.534782
  H     -10.513724     -2.386383      5.880507
  H     -11.969259     -0.678860      6.984561
  H     -10.944485      1.164576      8.307832
  H      -8.503145      1.326293      8.551661
  N      -1.548501      3.988982      4.570768
  N      -1.932788      4.836313      3.793635
  H      -1.245716      5.605139      3.632254
92
Coordinates from ORCA-job orca E -6254.680286186672
  N      -2.602469      4.106815      6.718781
  Mo     -1.725584      2.465969      5.779480
  N      -2.410617      1.079708      7.029741
  C      -1.554724      0.855812      8.195093
  C      -1.001768      2.188519      8.681773
  N      -0.384397      2.900050      7.522221
  C      -0.376509      4.377745      7.692955
  C      -1.794799      4.927841      7.604225
  C       0.994731      2.388404      7.244144
  C       1.199369      2.311227      5.736550
  N       0.006859      1.701734      5.177374
  H      -1.744110      5.978721      7.259228
  H      -2.272213      4.958419      8.604211
  H       0.235515      4.781207      6.875633
  H       0.103904      4.648697      8.648231
  H       2.098489      1.714758      5.513417
  H       1.366967      3.321351      5.312096
  H       1.067058      1.375618      7.660138
  H       1.735734      3.026059      7.751057
  H      -2.114644      0.378360      9.016025
  H      -0.726384      0.168140      7.929350
  H      -1.826696      2.809147      9.052296
  H      -0.259125      2.065885      9.487123
  C      -3.793938      4.765391      6.249709
  C      -4.848731      3.805557      5.794024
  C      -5.803992      4.096228      4.893146
  C      -6.823631      3.132960      4.474018
  N      -6.655301      1.856265      4.831008
  C      -7.561082      0.958577      4.385865
  N      -8.629691      1.183235      3.641597
  C      -8.846418      2.483232      3.285863
  C      -9.983955      2.797635      2.501710
  C     -10.226715      4.100858      2.124063
  C      -9.347378      5.138056      2.515698
  C      -8.231609      4.860565      3.278291
  C      -7.949535      3.530120      3.680501
  C       0.145766      0.645416      4.165821
  C      -0.505846     -0.593168      4.705113
  C      -1.833712     -0.819627      4.682070
  C      -2.818042      0.032205      4.022327
  N      -2.764909      1.383454      4.155189
  C      -3.588563      2.131676      3.333430
  N      -4.509111      1.678521      2.530912
  C      -4.713960      0.325336      2.507148
  C      -5.782863     -0.195519      1.748287
  C      -5.989888     -1.560181      1.700227
  C      -5.123114     -2.441371      2.384749
  C      -4.062497     -1.955602      3.123315
  C      -3.850955     -0.557098      3.225789
  C      -3.661576      0.339280      7.071205
  C      -4.633771      0.877716      8.085840
  C      -5.933326      0.541396      8.226089
  C      -6.652583     -0.461572      7.445533
  N      -5.937315     -1.347554      6.743087
  C      -6.615526     -2.288818      6.044281
  N      -7.922312     -2.451019      5.959460
  C      -8.683743     -1.547225      6.647841
  C     -10.093940     -1.641527      6.564013
  C     -10.888541     -0.726504      7.221019
  C     -10.306097      0.313173      7.982640
  C      -8.934545      0.425574      8.085046
  C      -8.088566     -0.502205      7.427031
  H      -3.554694      5.482961      5.423123
  H      -4.194819      5.395076      7.070828
  H      -4.855222      2.814710      6.256697
  H      -5.820836      5.085673      4.431718
  H      -7.369883     -0.081513      4.660561
  H     -10.649004      1.981727      2.215803
  H     -11.103577      4.339723      1.520051
  H      -9.556567      6.164567      2.211399
  H      -7.573922      5.676248      3.578308
  H       1.212673      0.463709      3.968097
  H      -0.319651      0.957237      3.215799
  H       0.136094     -1.319380      5.209882
  H      -2.212473     -1.749566      5.109228
  H      -3.445612      3.209065      3.373930
  H      -6.432161      0.504762      1.222286
  H      -6.825658     -1.964323      1.127653
  H      -5.295770     -3.516815      2.328823
  H      -3.399930     -2.649982      3.638090
  H      -3.472903     -0.730600      7.273986
  H      -4.147263      0.358094      6.085494
  H      -4.245630      1.658323      8.747656
  H      -6.506556      1.072240      8.986561
  H      -5.994710     -2.997790      5.486769
  H     -10.517751     -2.445886      5.961833
  H     -11.975058     -0.797423      7.150456
  H     -10.949125      1.033872      8.489849
  H      -8.506692      1.243505      8.663997
  N      -1.560718      4.006270      4.581293
  N      -1.948291      4.857219      3.809887
  H      -1.265102      5.631075      3.655965
92
Coordinates from ORCA-job orca E -6254.680389118597
  N      -2.608598      4.110424      6.733995
  Mo     -1.735838      2.476463      5.778468
  N      -2.418007      1.077836      7.014497
  C      -1.562913      0.840049      8.177228
  C      -1.008254      2.167388      8.677291
  N      -0.392332      2.891533      7.524863
  C      -0.383552      4.367522      7.711255
  C      -1.801444      4.919579      7.630050
  C       0.985883      2.382402      7.238304
  C       1.187731      2.324231      5.729611
  N      -0.003743      1.718057      5.163646
  H      -1.750757      5.975217      7.300043
  H      -2.277978      4.937009      8.630916
  H       0.227109      4.778844      6.896786
  H       0.098600      4.628219      8.668484
  H       2.088315      1.733767      5.496840
  H       1.351092      3.340532      5.318579
  H       1.058875      1.365431      7.643800
  H       1.728446      3.014521      7.750093
  H      -2.123983      0.355365      8.993193
  H      -0.736498      0.152619      7.905218
  H      -1.833143      2.783659      9.055006
  H      -0.264690      2.036565      9.480482
  C      -3.804170      4.770299      6.275922
  C      -4.856393      3.811921      5.812059
  C      -5.789500      4.096626      4.886444
  C      -6.811316      3.139774      4.459999
  N      -6.678025      1.871260      4.858493
  C      -7.585868      0.976860      4.410826
  N      -8.623870      1.198416      3.623292
  C      -8.804876      2.491363      3.223900
  C      -9.910664      2.802078      2.394191
  C     -10.119118      4.098038      1.973511
  C      -9.234752      5.131007      2.365770
  C      -8.149364      4.856581      3.172151
  C      -7.903696      3.533953      3.619938
  C       0.139021      0.667457      4.146937
  C      -0.511561     -0.575652      4.678729
  C      -1.839585     -0.801977      4.657454
  C      -2.825526      0.052850      4.005027
  N      -2.771263      1.403232      4.144334
  C      -3.597372      2.155980      3.329729
  N      -4.525667      1.707796      2.533213
  C      -4.733144      0.355117      2.506560
  C      -5.811936     -0.160555      1.758209
  C      -6.019742     -1.524817      1.703936
  C      -5.144163     -2.410396      2.371450
  C      -4.075594     -1.929314      3.101670
  C      -3.863403     -0.531682      3.211660
  C      -3.673364      0.346157      7.047564
  C      -4.634418      0.870790      8.081203
  C      -5.930665      0.528064      8.236852
  C      -6.660455     -0.471092      7.463225
  N      -5.956878     -1.335840      6.723810
  C      -6.643443     -2.275579      6.031840
  N      -7.949772     -2.454725      5.985164
  C      -8.701157     -1.572838      6.712291
  C     -10.111604     -1.691761      6.676584
  C     -10.898894     -0.805917      7.380762
  C     -10.307836      0.230043      8.140999
  C      -8.935674      0.367430      8.194841
  C      -8.096454     -0.531770      7.490054
  H      -3.570443      5.499710      5.458516
  H      -4.206561      5.386194      7.106805
  H      -4.880164      2.829520      6.290672
  H      -5.781516      5.077691      4.406697
  H      -7.427690     -0.057355      4.726249
  H     -10.579385      1.988823      2.109270
  H     -10.972238      4.334417      1.335564
  H      -9.414676      6.152022      2.026307
  H      -7.487712      5.670270      3.469243
  H       1.206500      0.488723      3.950408
  H      -0.325687      0.983106      3.197687
  H       0.131172     -1.305744      5.176775
  H      -2.216714     -1.734721      5.080399
  H      -3.449020      3.232531      3.370945
  H      -6.467831      0.543070      1.245025
  H      -6.862641     -1.925177      1.139196
  H      -5.316228     -3.485576      2.308913
  H      -3.407011     -2.627448      3.603714
  H      -3.497499     -0.731354      7.217318
  H      -4.167493      0.399058      6.066593
  H      -4.242272      1.649746      8.742447
  H      -6.494095      1.053832      9.008137
  H      -6.030725     -2.966742      5.443744
  H     -10.541825     -2.492903      6.074634
  H     -11.985716     -0.897095      7.349399
  H     -10.944826      0.928107      8.686043
  H      -8.503829      1.182792      8.774448
  N      -1.573952      4.029245      4.593478
  N      -1.964661      4.888023      3.832815
  H      -1.285161      5.667224      3.689438
92
Coordinates from ORCA-job orca E -6254.680453205897
  N      -2.614748      4.113939      6.742740
  Mo     -1.747172      2.482608      5.777114
  N      -2.424286      1.078494      7.008370
  C      -1.568255      0.834067      8.168665
  C      -1.011514      2.158873      8.673300
  N      -0.398504      2.888376      7.522784
  C      -0.388007      4.363414      7.716503
  C      -1.805623      4.916674      7.642439
  C       0.978334      2.380085      7.228912
  C       1.175819      2.333730      5.719484
  N      -0.015747      1.729399      5.151367
  H      -1.755582      5.974631      7.319968
  H      -2.279266      4.927552      8.644845
  H       0.220148      4.778165      6.901868
  H       0.097476      4.618991      8.673424
  H       2.077109      1.747452      5.479149
  H       1.335466      3.353786      5.316457
  H       1.051828      1.360542      7.627799
  H       1.723167      3.008366      7.742326
  H      -2.129244      0.346838      8.983212
  H      -0.743694      0.145881      7.893162
  H      -1.835534      2.773460      9.055482
  H      -0.265908      2.024506      9.474003
  C      -3.812150      4.775989      6.292634
  C      -4.866066      3.821511      5.825579
  C      -5.777415      4.105353      4.878148
  C      -6.808743      3.161639      4.446163
  N      -6.716684      1.900509      4.878523
  C      -7.634932      1.017225      4.429713
  N      -8.644830      1.243531      3.607560
  C      -8.782738      2.529876      3.171121
  C      -9.857732      2.845281      2.303529
  C     -10.024239      4.134962      1.846407
  C      -9.126641      5.156503      2.238824
  C      -8.070567      4.877081      3.081665
  C      -7.868408      3.560770      3.567490
  C       0.128360      0.680730      4.133067
  C      -0.518669     -0.564975      4.663766
  C      -1.846723     -0.791795      4.647173
  C      -2.835736      0.063212      4.000239
  N      -2.781278      1.413508      4.140508
  C      -3.613317      2.166714      3.332727
  N      -4.550637      1.719205      2.546275
  C      -4.758653      0.366523      2.521551
  C      -5.846949     -0.148456      1.786619
  C      -6.053514     -1.512858      1.731171
  C      -5.167066     -2.399035      2.383389
  C      -4.090170     -1.918405      3.101644
  C      -3.879450     -0.520830      3.214244
  C      -3.681419      0.350759      7.038253
  C      -4.635548      0.862885      8.084951
  C      -5.927615      0.509383      8.250906
  C      -6.657990     -0.490049      7.479777
  N      -5.957588     -1.329904      6.709327
  C      -6.643574     -2.267921      6.014949
  N      -7.947447     -2.468204      5.993895
  C      -8.696661     -1.612818      6.754423
  C     -10.105239     -1.757174      6.749066
  C     -10.891862     -0.901173      7.489999
  C     -10.301580      0.130583      8.256597
  C      -8.931321      0.293870      8.279217
  C      -8.092312     -0.575365      7.537657
  H      -3.581261      5.511834      5.480366
  H      -4.213125      5.384429      7.129761
  H      -4.908824      2.848110      6.321712
  H      -5.741228      5.078206      4.382990
  H      -7.511367     -0.012549      4.773923
  H     -10.536984      2.040404      2.019727
  H     -10.854118      4.375276      1.179949
  H      -9.272351      6.172893      1.870322
  H      -7.398456      5.683042      3.376452
  H       1.195926      0.505105      3.934758
  H      -0.338923      0.996511      3.185065
  H       0.126261     -1.296238      5.157178
  H      -2.221321     -1.725778      5.069859
  H      -3.461854      3.242965      3.370842
  H      -6.510606      0.555581      1.284097
  H      -6.903410     -1.912778      1.176694
  H      -5.337020     -3.474401      2.318202
  H      -3.413658     -2.617450      3.591872
  H      -3.511502     -0.730757      7.186521
  H      -4.182557      0.424061      6.061905
  H      -4.243468      1.641625      8.746386
  H      -6.487146      1.027675      9.030125
  H      -6.032782     -2.937906      5.400921
  H     -10.534615     -2.554600      6.141580
  H     -11.977175     -1.013017      7.483626
  H     -10.937777      0.805375      8.831077
  H      -8.502148      1.106656      8.864347
  N      -1.592458      4.041529      4.597398
  N      -1.989947      4.904084      3.844736
  H      -1.315002      5.688045      3.705607
92
Coordinates from ORCA-job orca E -6254.680325334795
  N      -2.609086      4.116112      6.732938
  Mo     -1.754144      2.475762      5.765766
  N      -2.421772      1.071633      7.002390
  C      -1.581040      0.836434      8.175608
  C      -1.026216      2.165626      8.672583
  N      -0.409761      2.887467      7.521226
  C      -0.387374      4.362033      7.711085
  C      -1.798923      4.927939      7.619958
  C       0.964725      2.371736      7.231012
  C       1.167929      2.342461      5.723015
  N      -0.015167      1.732319      5.143913
  H      -1.738142      5.979625      7.277499
  H      -2.276983      4.964938      8.619778
  H       0.233403      4.768632      6.902008
  H       0.091062      4.613702      8.672424
  H       2.076461      1.770106      5.476910
  H       1.316869      3.368977      5.332681
  H       1.027480      1.348431      7.621726
  H       1.713326      2.989585      7.752425
  H      -2.155811      0.361875      8.988000
  H      -0.758259      0.138274      7.921890
  H      -1.851917      2.781931      9.048816
  H      -0.282791      2.037739      9.476551
  C      -3.814680      4.769495      6.291352
  C      -4.875116      3.813007      5.844845
  C      -5.780045      4.082917      4.887920
  C      -6.816555      3.144052      4.458582
  N      -6.712072      1.875997      4.864607
  C      -7.630667      0.995453      4.406345
  N      -8.634540      1.229207      3.579905
  C      -8.790270      2.525579      3.179330
  C      -9.873888      2.851863      2.326789
  C     -10.069741      4.156084      1.924169
  C      -9.190823      5.178923      2.353996
  C      -8.122138      4.887001      3.177332
  C      -7.892313      3.557018      3.606626
  C       0.144858      0.665443      4.148637
  C      -0.504928     -0.575518      4.688681
  C      -1.832444     -0.800810      4.661194
  C      -2.814243      0.046891      3.992620
  N      -2.771278      1.397486      4.128771
  C      -3.601804      2.142968      3.311485
  N      -4.526394      1.686393      2.515121
  C      -4.718212      0.331290      2.486125
  C      -5.789823     -0.194330      1.734153
  C      -5.978100     -1.561133      1.669811
  C      -5.087509     -2.437806      2.329669
  C      -4.028343     -1.945822      3.066781
  C      -3.838111     -0.546749      3.189267
  C      -3.679558      0.342858      7.030433
  C      -4.633459      0.866169      8.073901
  C      -5.929971      0.528559      8.233074
  C      -6.667537     -0.470851      7.472410
  N      -5.974159     -1.322427      6.709184
  C      -6.667353     -2.262970      6.025154
  N      -7.971452     -2.463522      6.019952
  C      -8.713543     -1.592968      6.770415
  C     -10.122970     -1.731463      6.773406
  C     -10.904329     -0.850346      7.490205
  C     -10.306835      0.201578      8.223549
  C      -8.935181      0.355687      8.241936
  C      -8.102614     -0.541197      7.528400
  H      -3.591833      5.500494      5.472090
  H      -4.207314      5.381740      7.129728
  H      -4.925195      2.856352      6.368914
  H      -5.727584      5.044529      4.371732
  H      -7.506301     -0.038637      4.739278
  H     -10.537449      2.044019      2.015693
  H     -10.909757      4.406723      1.274488
  H      -9.359293      6.207086      2.030517
  H      -7.462612      5.693152      3.499608
  H       1.215379      0.490326      3.967380
  H      -0.311929      0.961852      3.188998
  H       0.133638     -1.301729      5.197474
  H      -2.210531     -1.730958      5.090236
  H      -3.459263      3.220477      3.350288
  H      -6.455417      0.504129      1.226523
  H      -6.815137     -1.969779      1.102350
  H      -5.237846     -3.515357      2.252788
  H      -3.348517     -2.639225      3.560888
  H      -3.514881     -0.739376      7.179885
  H      -4.182545      0.413796      6.054769
  H      -4.237920      1.641720      8.736562
  H      -6.489757      1.063656      9.001799
  H      -6.063057     -2.936658      5.408686
  H     -10.556534     -2.541852      6.186319
  H     -11.990188     -0.956665      7.489948
  H     -10.938033      0.900628      8.774027
  H      -8.502471      1.186793      8.798660
  N      -1.607942      4.035608      4.578033
  N      -2.013186      4.905628      3.839412
  H      -1.339997      5.690581      3.696716
92
Coordinates from ORCA-job orca E -6254.680565373560
  N      -2.619278      4.119831      6.749350
  Mo     -1.761968      2.488924      5.773680
  N      -2.428964      1.078434      7.002251
  C      -1.574511      0.829666      8.162682
  C      -1.017244      2.153787      8.670487
  N      -0.408086      2.887331      7.521326
  C      -0.392888      4.361126      7.721638
  C      -1.809033      4.917938      7.650703
  C       0.967025      2.378936      7.220334
  C       1.159928      2.349013      5.710354
  N      -0.028986      1.742014      5.139904
  H      -1.757147      5.977088      7.331626
  H      -2.282056      4.927470      8.653497
  H       0.215889      4.777551      6.908364
  H       0.094154      4.610534      8.679340
  H       2.065259      1.773549      5.459497
  H       1.309578      3.374765      5.318065
  H       1.038768      1.355351      7.608947
  H       1.715010      3.000391      7.737766
  H      -2.137991      0.341846      8.975110
  H      -0.751164      0.139818      7.888130
  H      -1.841007      2.766031      9.057217
  H      -0.269096      2.017977      9.468667
  C      -3.821495      4.781729      6.311478
  C      -4.880446      3.829846      5.850324
  C      -5.766573      4.104825      4.877006
  C      -6.808410      3.173965      4.442523
  N      -6.746586      1.918030      4.894485
  C      -7.673431      1.044775      4.441343
  N      -8.657744      1.276113      3.590438
  C      -8.764479      2.558510      3.133151
  C      -9.813605      2.878821      2.236291
  C      -9.953001      4.166791      1.764896
  C      -9.052673      5.180434      2.170961
  C      -8.019332      4.895109      3.039963
  C      -7.845133      3.580294      3.539728
  C       0.119950      0.688521      4.127948
  C      -0.523675     -0.558618      4.660360
  C      -1.851177     -0.787956      4.643490
  C      -2.841634      0.064645      3.994349
  N      -2.792180      1.414824      4.135386
  C      -3.626857      2.166190      3.328347
  N      -4.565359      1.715912      2.544913
  C      -4.767746      0.362229      2.518709
  C      -5.854721     -0.156298      1.784123
  C      -6.052488     -1.521803      1.722417
  C      -5.157236     -2.405135      2.366677
  C      -4.082232     -1.920744      3.085312
  C      -3.881233     -0.522464      3.205558
  C      -3.687449      0.351807      7.030100
  C      -4.636204      0.856328      8.085532
  C      -5.927041      0.500246      8.256771
  C      -6.661586     -0.495812      7.486346
  N      -5.967723     -1.319632      6.692863
  C      -6.657126     -2.257497      6.001697
  N      -7.958417     -2.475797      6.009297
  C      -8.701076     -1.638284      6.795761
  C     -10.107658     -1.800572      6.819960
  C     -10.889044     -0.959134      7.582925
  C     -10.295035      0.074846      8.343675
  C      -8.926554      0.254817      8.338150
  C      -8.093182     -0.598788      7.573365
  H      -3.597572      5.521997      5.501686
  H      -4.216265      5.383954      7.156261
  H      -4.946636      2.873450      6.376148
  H      -5.697053      5.062932      4.357264
  H      -7.582895      0.019743      4.811086
  H     -10.495691      2.079477      1.943864
  H     -10.764292      4.412004      1.077666
  H      -9.177580      6.196037      1.792741
  H      -7.344101      5.694957      3.344059
  H       1.188444      0.515675      3.932474
  H      -0.346795      0.998055      3.177438
  H       0.122402     -1.288068      5.154968
  H      -2.223941     -1.722036      5.067676
  H      -3.476125      3.242824      3.364788
  H      -6.523564      0.545909      1.285925
  H      -6.900816     -1.924698      1.167713
  H      -5.318425     -3.481414      2.294318
  H      -3.399108     -2.617836      3.569158
  H      -3.520165     -0.731825      7.165857
  H      -4.194717      0.434041      6.057657
  H      -4.241790      1.630573      8.750705
  H      -6.481699      1.013256      9.043371
  H      -6.052342     -2.910041      5.363436
  H     -10.539411     -2.598958      6.215395
  H     -11.972781     -1.084378      7.599237
  H     -10.926664      0.739093      8.935232
  H      -8.496063      1.070461      8.918436
  N      -1.612178      4.049737      4.590400
  N      -2.011763      4.913811      3.841232
  H      -1.336754      5.697225      3.698377
92
Coordinates from ORCA-job orca E -6254.680652525015
  N      -2.630016      4.122275      6.766891
  Mo     -1.778262      2.500877      5.773317
  N      -2.438886      1.081271      6.993881
  C      -1.575935      0.819189      8.144624
  C      -1.016264      2.137512      8.663057
  N      -0.414031      2.882921      7.517754
  C      -0.400336      4.354810      7.732019
  C      -1.818152      4.907954      7.678052
  C       0.960101      2.379843      7.203953
  C       1.143083      2.363021      5.692489
  N      -0.048646      1.759201      5.124181
  H      -1.771351      5.972366      7.376725
  H      -2.285987      4.898488      8.683318
  H       0.200440      4.780444      6.917491
  H       0.093937      4.596864      8.687956
  H       2.047760      1.791311      5.430905
  H       1.288486      3.392316      5.307974
  H       1.036938      1.353005      7.582986
  H       1.709861      2.998573      7.721978
  H      -2.132715      0.321053      8.955378
  H      -0.753726      0.134171      7.855002
  H      -1.838069      2.745624      9.060098
  H      -0.263728      1.993577      9.455609
  C      -3.834674      4.788523      6.342060
  C      -4.894095      3.840689      5.873580
  C      -5.753203      4.112354      4.875361
  C      -6.802477      3.193309      4.433601
  N      -6.789099      1.951116      4.926387
  C      -7.725472      1.089219      4.471574
  N      -8.676346      1.319263      3.582913
  C      -8.730123      2.587054      3.078186
  C      -9.737272      2.903768      2.133210
  C      -9.820554      4.176315      1.609849
  C      -8.905005      5.177987      2.011277
  C      -7.912639      4.896142      2.927735
  C      -7.795698      3.596447      3.481628
  C       0.095867      0.711963      4.105090
  C      -0.540422     -0.539601      4.635201
  C      -1.867654     -0.771369      4.626772
  C      -2.863731      0.083158      3.989181
  N      -2.813473      1.433069      4.134112
  C      -3.654157      2.186150      3.335289
  N      -4.602000      1.737864      2.561940
  C      -4.805842      0.384359      2.535315
  C      -5.902008     -0.132474      1.813392
  C      -6.099009     -1.497988      1.749157
  C      -5.194407     -2.382930      2.377912
  C      -4.111043     -1.900154      3.084908
  C      -3.910462     -0.502007      3.208337
  C      -3.699515      0.359070      7.022968
  C      -4.636892      0.847155      8.095367
  C      -5.921798      0.477099      8.282527
  C      -6.658817     -0.516202      7.510298
  N      -5.971214     -1.312488      6.683727
  C      -6.662198     -2.245963      5.988486
  N      -7.959969     -2.482506      6.018705
  C      -8.696710     -1.674351      6.840588
  C     -10.099734     -1.859063      6.893637
  C     -10.875106     -1.049844      7.696568
  C     -10.278821     -0.026557      8.469803
  C      -8.913966      0.176169      8.435280
  C      -8.086253     -0.644064      7.628593
  H      -3.616293      5.540115      5.541846
  H      -4.227469      5.377345      7.197268
  H      -4.982120      2.895019      6.415680
  H      -5.654082      5.059514      4.341026
  H      -7.675647      0.074556      4.875815
  H     -10.432462      2.114119      1.845379
  H     -10.598569      4.418603      0.884169
  H      -8.985507      6.181628      1.591364
  H      -7.224926      5.687294      3.226360
  H       1.163390      0.543456      3.900706
  H      -0.378795      1.025776      3.159985
  H       0.111092     -1.270342      5.120692
  H      -2.236285     -1.708221      5.048258
  H      -3.501197      3.262392      3.370742
  H      -6.577545      0.570572      1.325514
  H      -6.953847     -1.899684      1.203649
  H      -5.355685     -3.459079      2.303791
  H      -3.421191     -2.598078      3.557900
  H      -3.534337     -0.727090      7.139970
  H      -4.215838      0.458695      6.056928
  H      -4.239503      1.618873      8.761833
  H      -6.468111      0.974295      9.084651
  H      -6.062158     -2.877076      5.324778
  H     -10.533699     -2.649192      6.279867
  H     -11.956125     -1.192552      7.735098
  H     -10.905823      0.610839      9.094857
  H      -8.481813      0.982493      9.027042
  N      -1.636792      4.070996      4.600491
  N      -2.043602      4.938794      3.859561
  H      -1.371315      5.724990      3.718745
92
Coordinates from ORCA-job orca E -6254.680771416012
  N      -2.640143      4.127578      6.792843
  Mo     -1.799895      2.521112      5.772066
  N      -2.456794      1.090828      6.981905
  C      -1.581776      0.809014      8.118471
  C      -1.014503      2.117015      8.651168
  N      -0.419385      2.876370      7.511207
  C      -0.403429      4.345606      7.743470
  C      -1.821463      4.897930      7.712026
  C       0.951795      2.376552      7.181111
  C       1.121812      2.378955      5.668048
  N      -0.076749      1.785649      5.103186
  H      -1.778121      5.967194      7.428594
  H      -2.281604      4.869379      8.720431
  H       0.188152      4.781787      6.927699
  H       0.101069      4.577150      8.696807
  H       2.022927      1.808525      5.391694
  H       1.266157      3.412351      5.294308
  H       1.030776      1.343601      7.542931
  H       1.705197      2.986871      7.703418
  H      -2.129561      0.298174      8.927364
  H      -0.762985      0.129461      7.806813
  H      -1.831011      2.722130      9.063096
  H      -0.256240      1.958640      9.435353
  C      -3.847456      4.801291      6.388073
  C      -4.908498      3.860198      5.910007
  C      -5.738006      4.126076      4.885403
  C      -6.792269      3.215431      4.437729
  N      -6.835273      1.996490      4.983924
  C      -7.779870      1.143745      4.530531
  N      -8.690003      1.361253      3.597112
  C      -8.679938      2.602754      3.028845
  C      -9.630794      2.900732      2.021539
  C      -9.642035      4.143550      1.425763
  C      -8.710888      5.134712      1.816423
  C      -7.774564      4.871910      2.794936
  C      -7.729841      3.601248      3.423756
  C       0.055387      0.747194      4.073171
  C      -0.570933     -0.508954      4.601436
  C      -1.897589     -0.744299      4.604202
  C      -2.900899      0.114100      3.983912
  N      -2.849430      1.463697      4.136677
  C      -3.696624      2.219545      3.347563
  N      -4.651983      1.774483      2.581845
  C      -4.857315      0.421332      2.550443
  C      -5.960176     -0.092783      1.837181
  C      -6.155374     -1.458263      1.766894
  C      -5.243679     -2.345847      2.381280
  C      -4.154220     -1.865768      3.080507
  C      -3.955039     -0.467683      3.210133
  C      -3.718546      0.370447      7.014773
  C      -4.639728      0.832772      8.110358
  C      -5.915278      0.442075      8.320739
  C      -6.657484     -0.544656      7.541642
  N      -5.979513     -1.309300      6.677733
  C      -6.675594     -2.233186      5.974695
  N      -7.970082     -2.483737      6.024925
  C      -8.697272     -1.708924      6.886030
  C     -10.096238     -1.912427      6.967900
  C     -10.859675     -1.139473      7.816540
  C     -10.256590     -0.135345      8.609091
  C      -8.895632      0.085351      8.547685
  C      -8.079453     -0.696647      7.691488
  H      -3.637456      5.568019      5.600677
  H      -4.235090      5.372539      7.257492
  H      -5.024962      2.924376      6.463691
  H      -5.610390      5.060557      4.335828
  H      -7.775471      0.147356      4.979102
  H     -10.340800      2.121003      1.742972
  H     -10.374151      4.370249      0.649020
  H      -8.735546      6.114814      1.338012
  H      -7.073778      5.654693      3.084050
  H       1.120377      0.582965      3.852129
  H      -0.432818      1.068910      3.137946
  H       0.088218     -1.240976      5.074596
  H      -2.261313     -1.685180      5.020300
  H      -3.543391      3.295304      3.385325
  H      -6.641133      0.611586      1.358889
  H      -7.014665     -1.858068      1.227009
  H      -5.405500     -3.421697      2.304129
  H      -3.458493     -2.564474      3.543442
  H      -3.547881     -0.716768      7.114691
  H      -4.246005      0.484828      6.056900
  H      -4.236339      1.598168      8.780867
  H      -6.447709      0.912284      9.147212
  H      -6.082753     -2.842835      5.285112
  H     -10.536887     -2.688467      6.341050
  H     -11.937798     -1.296427      7.876150
  H     -10.874968      0.470427      9.272955
  H      -8.455388      0.873180      9.157637
  N      -1.668523      4.103349      4.614787
  N      -2.084840      4.980301      3.889798
  H      -1.408115      5.761415      3.741461
92
Coordinates from ORCA-job orca E -6254.680853422580
  N      -2.653099      4.127578      6.803574
  Mo     -1.819383      2.527566      5.769914
  N      -2.463785      1.089313      6.976710
  C      -1.583483      0.802087      8.107959
  C      -1.015140      2.108674      8.644861
  N      -0.428776      2.875710      7.505869
  C      -0.413307      4.343383      7.745989
  C      -1.832034      4.892998      7.724698
  C       0.941500      2.381137      7.165662
  C       1.103198      2.398453      5.652265
  N      -0.094942      1.802789      5.089994
  H      -1.792106      5.964268      7.448171
  H      -2.288305      4.856940      8.734630
  H       0.173268      4.784787      6.929416
  H       0.095899      4.570543      8.697879
  H       2.006457      1.837116      5.364705
  H       1.238232      3.436146      5.287027
  H       1.023063      1.344623      7.516519
  H       1.696464      2.987297      7.690656
  H      -2.127514      0.286828      8.916544
  H      -0.765893      0.124194      7.789694
  H      -1.830383      2.709262      9.065956
  H      -0.251386      1.947597      9.423180
  C      -3.863536      4.803663      6.412528
  C      -4.930232      3.867990      5.936203
  C      -5.732433      4.132022      4.889664
  C      -6.798594      3.239833      4.432857
  N      -6.888626      2.033922      5.001444
  C      -7.846511      1.198821      4.541584
  N      -8.724639      1.421786      3.579414
  C      -8.663640      2.649758      2.985251
  C      -9.576608      2.951069      1.944562
  C      -9.537736      4.181429      1.324409
  C      -8.592763      5.156093      1.723146
  C      -7.692057      4.889143      2.733492
  C      -7.698855      3.630659      3.387495
  C       0.038519      0.763968      4.060601
  C      -0.575843     -0.496388      4.592907
  C      -1.900864     -0.739871      4.601898
  C      -2.910398      0.113320      3.984207
  N      -2.864746      1.463294      4.136431
  C      -3.715822      2.215029      3.347534
  N      -4.671278      1.764894      2.584988
  C      -4.871101      0.410833      2.554847
  C      -5.971754     -0.108867      1.842125
  C      -6.157779     -1.475459      1.768826
  C      -5.238482     -2.358434      2.378699
  C      -4.151529     -1.872733      3.077873
  C      -3.962023     -0.473679      3.211176
  C      -3.725515      0.367984      7.011785
  C      -4.640626      0.823863      8.114571
  C      -5.915052      0.432227      8.330667
  C      -6.662588     -0.548621      7.550220
  N      -5.995209     -1.286783      6.655442
  C      -6.694827     -2.206674      5.951072
  N      -7.983669     -2.478586      6.029033
  C      -8.700196     -1.732671      6.923991
  C     -10.093187     -1.960813      7.038118
  C     -10.846525     -1.216594      7.920837
  C     -10.239035     -0.218067      8.717000
  C      -8.883799      0.025965      8.624904
  C      -8.077909     -0.725554      7.732561
  H      -3.659880      5.576496      5.629930
  H      -4.244434      5.366732      7.290312
  H      -5.072694      2.946450      6.508986
  H      -5.571317      5.053880      4.327520
  H      -7.888040      0.215035      5.015855
  H     -10.298993      2.184548      1.661232
  H     -10.241045      4.411234      0.522369
  H      -8.578198      6.126863      1.225668
  H      -6.979246      5.658919      3.027989
  H       1.103359      0.607106      3.833643
  H      -0.457298      1.081155      3.127854
  H       0.090548     -1.223213      5.063980
  H      -2.258248     -1.682255      5.020064
  H      -3.565160      3.291444      3.382006
  H      -6.657574      0.591871      1.365521
  H      -7.014970     -1.879777      1.228959
  H      -5.392339     -3.435174      2.297616
  H      -3.449585     -2.567380      3.537362
  H      -3.553392     -0.719793      7.106199
  H      -4.257812      0.483458      6.057119
  H      -4.232721      1.583644      8.788664
  H      -6.441037      0.896425      9.164688
  H      -6.110868     -2.791290      5.232870
  H     -10.537367     -2.732258      6.408072
  H     -11.920075     -1.392424      8.005256
  H     -10.849373      0.365161      9.407933
  H      -8.440655      0.809061      9.238848
  N      -1.700274      4.110838      4.610233
  N      -2.122998      4.986164      3.887260
  H      -1.447129      5.766420      3.729877
92
Coordinates from ORCA-job orca E -6254.680845834327
  N      -2.658162      4.108154      6.812095
  Mo     -1.824744      2.520807      5.764314
  N      -2.457963      1.074604      6.971007
  C      -1.575973      0.790858      8.103030
  C      -1.010728      2.098741      8.641348
  N      -0.430084      2.870146      7.503529
  C      -0.416498      4.336295      7.747337
  C      -1.835373      4.884379      7.722893
  C       0.941542      2.381597      7.162740
  C       1.103563      2.416182      5.650230
  N      -0.091774      1.818426      5.086613
  H      -1.797084      5.952025      7.431267
  H      -2.292211      4.861313      8.732680
  H       0.172546      4.780793      6.934338
  H       0.089916      4.560673      8.701341
  H       2.009988      1.864035      5.355342
  H       1.230735      3.457790      5.293582
  H       1.021346      1.339828      7.498051
  H       1.694230      2.980712      7.699021
  H      -2.117857      0.274190      8.912041
  H      -0.757164      0.114519      7.784721
  H      -1.825783      2.695335      9.069033
  H      -0.243527      1.937241      9.416250
  C      -3.871711      4.783545      6.428084
  C      -4.945272      3.850465      5.961598
  C      -5.755053      4.112839      4.920357
  C      -6.820584      3.216740      4.467015
  N      -6.889028      2.000047      5.013571
  C      -7.839610      1.159772      4.545367
  N      -8.725971      1.386519      3.592426
  C      -8.687697      2.626546      3.022395
  C      -9.609055      2.933787      1.991083
  C      -9.593871      4.178336      1.398326
  C      -8.664357      5.160661      1.813837
  C      -7.753583      4.886653      2.813171
  C      -7.737046      3.614468      3.439022
  C       0.046947      0.774594      4.062295
  C      -0.550603     -0.489053      4.602962
  C      -1.872351     -0.746835      4.609507
  C      -2.886138      0.095211      3.982071
  N      -2.859553      1.445984      4.137386
  C      -3.710238      2.187979      3.338007
  N      -4.643145      1.725755      2.555583
  C      -4.820782      0.368931      2.513522
  C      -5.891815     -0.164232      1.766598
  C      -6.051994     -1.533265      1.679087
  C      -5.135574     -2.404620      2.309922
  C      -4.077047     -1.905428      3.042490
  C      -3.914128     -0.504213      3.187636
  C      -3.717006      0.344005      7.014320
  C      -4.633029      0.818882      8.107320
  C      -5.915827      0.454830      8.319042
  C      -6.678420     -0.517042      7.541264
  N      -6.019927     -1.274996      6.656581
  C      -6.733599     -2.190106      5.959183
  N      -8.026428     -2.441889      6.038514
  C      -8.732936     -1.674203      6.922438
  C     -10.129665     -1.878010      7.037202
  C     -10.872996     -1.102535      7.901123
  C     -10.252146     -0.098809      8.680121
  C      -8.891884      0.116196      8.593485
  C      -8.096883     -0.665776      7.717561
  H      -3.672481      5.552664      5.640336
  H      -4.242907      5.351131      7.306918
  H      -5.096810      2.927440      6.527948
  H      -5.607403      5.039520      4.361846
  H      -7.868384      0.171222      5.010535
  H     -10.320844      2.162345      1.694577
  H     -10.304650      4.413436      0.604380
  H      -8.670691      6.142326      1.338006
  H      -7.050933      5.659371      3.123739
  H       1.112297      0.628220      3.830249
  H      -0.456602      1.082076      3.130843
  H       0.123797     -1.203284      5.081950
  H      -2.223187     -1.691020      5.028925
  H      -3.581818      3.267058      3.383404
  H      -6.575540      0.528359      1.275381
  H      -6.886609     -1.948563      1.112857
  H      -5.268157     -3.483235      2.216938
  H      -3.375172     -2.590320      3.516069
  H      -3.530635     -0.738828      7.142349
  H      -4.243501      0.424754      6.054099
  H      -4.212604      1.569310      8.784073
  H      -6.437135      0.935244      9.146825
  H      -6.158656     -2.786745      5.243668
  H     -10.585292     -2.653364      6.420236
  H     -11.949857     -1.257990      7.983922
  H     -10.856154      0.510713      9.353713
  H      -8.434855      0.901417      9.194838
  N      -1.728170      4.104983      4.604259
  N      -2.165591      4.981762      3.891190
  H      -1.488132      5.756017      3.711770
92
Coordinates from ORCA-job orca E -6254.680972685027
  N      -2.663117      4.113041      6.826961
  Mo     -1.832586      2.531737      5.765205
  N      -2.466460      1.076003      6.958431
  C      -1.585097      0.781243      8.087573
  C      -1.017935      2.083840      8.636821
  N      -0.436250      2.863930      7.505401
  C      -0.420122      4.328331      7.761225
  C      -1.838328      4.879458      7.743730
  C       0.933760      2.375002      7.158338
  C       1.094313      2.422228      5.645848
  N      -0.102359      1.831683      5.076281
  H      -1.798954      5.949962      7.463137
  H      -2.292794      4.847462      8.754448
  H       0.168108      4.778017      6.950429
  H       0.088412      4.544135      8.716066
  H       1.999421      1.871044      5.345226
  H       1.223094      3.466993      5.299299
  H       1.012487      1.331142      7.487325
  H       1.688837      2.969225      7.696847
  H      -2.128084      0.258647      8.892117
  H      -0.767759      0.105700      7.764006
  H      -1.832465      2.677868      9.068846
  H      -0.250988      1.915021      9.410397
  C      -3.879399      4.788579      6.450671
  C      -4.948981      3.855497      5.976057
  C      -5.745526      4.115312      4.923838
  C      -6.807220      3.220747      4.460316
  N      -6.908391      2.020604      5.037917
  C      -7.854963      1.178985      4.564737
  N      -8.705724      1.388224      3.575687
  C      -8.634161      2.611388      2.973083
  C      -9.520085      2.899944      1.905795
  C      -9.472858      4.127348      1.279967
  C      -8.544393      5.110313      1.696873
  C      -7.668029      4.854374      2.731243
  C      -7.685695      3.600438      3.392734
  C       0.035137      0.797330      4.041973
  C      -0.567344     -0.470258      4.569392
  C      -1.890511     -0.722927      4.577038
  C      -2.905021      0.127012      3.961836
  N      -2.872351      1.476341      4.126225
  C      -3.729116      2.227499      3.342591
  N      -4.678166      1.775166      2.573611
  C      -4.862602      0.419289      2.527242
  C      -5.952814     -0.103764      1.801221
  C      -6.121090     -1.471455      1.707531
  C      -5.194332     -2.351099      2.311184
  C      -4.118308     -1.861764      3.024857
  C      -3.946335     -0.462483      3.177283
  C      -3.729143      0.353212      6.996574
  C      -4.634452      0.812864      8.106338
  C      -5.911286      0.436691      8.332669
  C      -6.678230     -0.537370      7.563190
  N      -6.029054     -1.286528      6.664430
  C      -6.747158     -2.201922      5.972235
  N      -8.036997     -2.462534      6.069939
  C      -8.734410     -1.705178      6.970242
  C     -10.127535     -1.920800      7.106152
  C     -10.862525     -1.160026      7.990171
  C     -10.236136     -0.158028      8.767194
  C      -8.879660      0.070491      8.657341
  C      -8.092848     -0.697539      7.762193
  H      -3.682854      5.566182      5.670547
  H      -4.253073      5.345927      7.335083
  H      -5.104577      2.936802      6.549159
  H      -5.582213      5.035341      4.359347
  H      -7.910561      0.203283      5.054877
  H     -10.230378      2.127432      1.608496
  H     -10.156855      4.348257      0.458937
  H      -8.523165      6.078118      1.193870
  H      -6.965379      5.628187      3.039070
  H       1.100343      0.650382      3.810217
  H      -0.466436      1.115370      3.112897
  H       0.104783     -1.193059      5.038516
  H      -2.242111     -1.669921      4.989734
  H      -3.590285      3.305173      3.388999
  H      -6.644954      0.595404      1.331380
  H      -6.970147     -1.879034      1.157397
  H      -5.332910     -3.428466      2.212563
  H      -3.410121     -2.554102      3.478307
  H      -3.554558     -0.734258      7.094530
  H      -4.264244      0.465550      6.043400
  H      -4.212676      1.564219      8.781082
  H      -6.425371      0.911277      9.168613
  H      -6.178854     -2.792435      5.246210
  H     -10.587046     -2.694570      6.490083
  H     -11.936214     -1.326110      8.091219
  H     -10.833090      0.440075      9.457109
  H      -8.420266      0.855780      9.256803
  N      -1.736033      4.127425      4.620450
  N      -2.175493      5.011852      3.918031
  H      -1.500422      5.790633      3.749666
92
Coordinates from ORCA-job orca E -6254.680987658355
  N      -2.660289      4.113817      6.821270
  Mo     -1.826218      2.529422      5.764262
  N      -2.463029      1.077540      6.960807
  C      -1.582900      0.787050      8.091744
  C      -1.016452      2.091093      8.636892
  N      -0.432348      2.866887      7.503502
  C      -0.416404      4.332208      7.754509
  C      -1.834458      4.883696      7.734458
  C       0.937988      2.375967      7.160231
  C       1.101193      2.415590      5.647922
  N      -0.096368      1.826180      5.078462
  H      -1.794615      5.952858      7.449201
  H      -2.288331      4.856333      8.745568
  H       0.172632      4.779286      6.942842
  H       0.091289      4.550933      8.709148
  H       2.004785      1.859248      5.352215
  H       1.234590      3.458176      5.296693
  H       1.016267      1.333874      7.494876
  H       1.692433      2.972837      7.696654
  H      -2.126674      0.267315      8.897666
  H      -0.765065      0.110510      7.771450
  H      -1.831380      2.687333      9.064886
  H      -0.251080      1.924621      9.412497
  C      -3.873856      4.790957      6.440140
  C      -4.944295      3.860872      5.962606
  C      -5.749033      4.130897      4.919181
  C      -6.810703      3.237416      4.454756
  N      -6.907482      2.035330      5.028990
  C      -7.854338      1.193829      4.558192
  N      -8.713428      1.405938      3.576802
  C      -8.648620      2.631859      2.979327
  C      -9.544371      2.923907      1.921124
  C      -9.503091      4.153048      1.298501
  C      -8.570937      5.134789      1.709872
  C      -7.685462      4.875984      2.735752
  C      -7.696585      3.620012      3.393954
  C       0.039983      0.790820      4.044892
  C      -0.560893     -0.475719      4.576496
  C      -1.883992     -0.729262      4.588776
  C      -2.901509      0.117136      3.974628
  N      -2.868040      1.467405      4.131112
  C      -3.726767      2.214140      3.345674
  N      -4.678158      1.757799      2.581631
  C      -4.864067      0.401750      2.545215
  C      -5.958498     -0.125230      1.828437
  C      -6.130891     -1.493346      1.748412
  C      -5.204009     -2.369742      2.356441
  C      -4.122924     -1.876560      3.059666
  C      -3.946945     -0.476501      3.198768
  C      -3.724455      0.353251      6.998110
  C      -4.634067      0.812199      8.104519
  C      -5.910799      0.432724      8.325854
  C      -6.672342     -0.540966      7.550617
  N      -6.018311     -1.282995      6.649364
  C      -6.732152     -2.194155      5.947342
  N      -8.022175     -2.456885      6.037409
  C      -8.724453     -1.707244      6.940563
  C     -10.117776     -1.926096      7.068695
  C     -10.857966     -1.173349      7.955231
  C     -10.236594     -0.175565      8.741623
  C      -8.880123      0.056349      8.638915
  C      -8.087693     -0.704551      7.742640
  H      -3.672440      5.566741      5.659318
  H      -4.248889      5.351606      7.321811
  H      -5.094910      2.935303      6.526067
  H      -5.591594      5.056866      4.363257
  H      -7.900380      0.214392      5.040542
  H     -10.256950      2.152051      1.627559
  H     -10.194479      4.376211      0.484309
  H      -8.554121      6.103999      1.209427
  H      -6.980645      5.649696      3.038732
  H       1.104829      0.643982      3.811438
  H      -0.463520      1.107541      3.116472
  H       0.112800     -1.197268      5.045264
  H      -2.232855     -1.675979      5.004331
  H      -3.586997      3.291726      3.385042
  H      -6.651154      0.571319      1.355599
  H      -6.983738     -1.903734      1.206291
  H      -5.346376     -3.447612      2.269521
  H      -3.415034     -2.566686      3.516924
  H      -3.548971     -0.733817      7.097063
  H      -4.257757      0.464663      6.043782
  H      -4.215913      1.564113      8.780962
  H      -6.428330      0.903646      9.161568
  H      -6.160160     -2.778531      5.219281
  H     -10.573335     -2.695824      6.444695
  H     -11.931809     -1.341818      8.050298
  H     -10.837434      0.416208      9.433617
  H      -8.425385      0.838561      9.245695
  N      -1.728520      4.123617      4.619979
  N      -2.168079      5.006715      3.915702
  H      -1.493343      5.785690      3.747591
92
Coordinates from ORCA-job orca E -6254.681003120337
  N      -2.663899      4.110179      6.825735
  Mo     -1.829062      2.529037      5.764709
  N      -2.463480      1.073931      6.958971
  C      -1.582116      0.782748      8.088898
  C      -1.016628      2.086634      8.636091
  N      -0.433904      2.864992      7.503743
  C      -0.419093      4.329843      7.757071
  C      -1.837659      4.880164      7.738557
  C       0.936745      2.375903      7.159137
  C       1.099215      2.418837      5.646858
  N      -0.098243      1.829591      5.077178
  H      -1.798953      5.949488      7.453637
  H      -2.290774      4.852111      8.749973
  H       0.169276      4.778660      6.945883
  H       0.088823      4.547411      8.711855
  H       2.003013      1.863856      5.349305
  H       1.231471      3.462247      5.297651
  H       1.015846      1.333158      7.491502
  H       1.690826      2.972240      7.696671
  H      -2.124634      0.260921      8.894314
  H      -0.763760      0.107633      7.766967
  H      -1.831739      2.681265      9.066012
  H      -0.250483      1.919382      9.410791
  C      -3.878432      4.787507      6.447226
  C      -4.949149      3.858319      5.968642
  C      -5.752476      4.129134      4.924237
  C      -6.814377      3.236678      4.457794
  N      -6.917322      2.036372      5.034906
  C      -7.862373      1.194934      4.560049
  N      -8.714187      1.405618      3.572033
  C      -8.643095      2.629684      2.971635
  C      -9.530848      2.920148      1.906281
  C      -9.483718      4.147722      1.280977
  C      -8.553103      5.129259      1.696333
  C      -7.674986      4.871718      2.728836
  C      -7.692649      3.617616      3.390240
  C       0.038676      0.796621      4.041029
  C      -0.559715     -0.471935      4.570264
  C      -1.882486     -0.727010      4.582587
  C      -2.900949      0.119540      3.970058
  N      -2.869438      1.469532      4.129891
  C      -3.729950      2.217231      3.347378
  N      -4.680878      1.761438      2.582416
  C      -4.864153      0.405101      2.541703
  C      -5.957118     -0.121575      1.822449
  C      -6.126385     -1.489747      1.737015
  C      -5.197621     -2.366379      2.341843
  C      -4.118135     -1.873506      3.047749
  C      -3.945270     -0.473574      3.192271
  C      -3.725701      0.350760      6.997732
  C      -4.633720      0.812234      8.104417
  C      -5.911022      0.435786      8.327439
  C      -6.675449     -0.537208      7.554352
  N      -6.024492     -1.279028      6.650709
  C      -6.740641     -2.190606      5.951517
  N      -8.029916     -2.454958      6.047700
  C      -8.728828     -1.705961      6.953955
  C     -10.121191     -1.926904      7.089007
  C     -10.858374     -1.174263      7.978156
  C     -10.234754     -0.174768      8.760582
  C      -8.879063      0.058699      8.651591
  C      -8.089768     -0.701874      7.752349
  H      -3.678063      5.564796      5.667699
  H      -4.252478      5.346293      7.330501
  H      -5.102780      2.933003      6.531646
  H      -5.593700      5.055302      4.368815
  H      -7.915425      0.218009      5.047098
  H     -10.242460      2.148517      1.609792
  H     -10.169306      4.369816      0.461597
  H      -8.531590      6.097231      1.193680
  H      -6.970810      5.645009      3.034475
  H       1.103523      0.652137      3.806133
  H      -0.466295      1.114762      3.113928
  H       0.115280     -1.193358      5.037350
  H      -2.230265     -1.674966      4.996206
  H      -3.592111      3.295103      3.390055
  H      -6.651009      0.575235      1.351840
  H      -6.977989     -1.899967      1.192820
  H      -5.337312     -3.444228      2.250339
  H      -3.408707     -2.563878      3.502218
  H      -3.551132     -0.736402      7.097761
  H      -4.259434      0.461432      6.043632
  H      -4.213324      1.563623      8.780003
  H      -6.426422      0.908953      9.163248
  H      -6.171433     -2.774161      5.220689
  H     -10.578522     -2.697907      6.467876
  H     -11.931505     -1.344215      8.078476
  H     -10.833301      0.417215      9.454386
  H      -8.422623      0.842089      9.255636
  N      -1.735471      4.123747      4.621490
  N      -2.177263      5.005562      3.916866
  H      -1.503544      5.785062      3.747008
92
Coordinates from ORCA-job orca E -6254.681012217855
  N      -2.667441      4.106290      6.830512
  Mo     -1.830428      2.528739      5.764760
  N      -2.463379      1.069699      6.955464
  C      -1.581129      0.777797      8.084572
  C      -1.017467      2.081493      8.634641
  N      -0.435148      2.862882      7.504050
  C      -0.421608      4.327153      7.760335
  C      -1.840646      4.876614      7.742607
  C       0.936073      2.375690      7.158860
  C       1.098785      2.421408      5.646650
  N      -0.098588      1.832983      5.075919
  H      -1.802662      5.945940      7.457431
  H      -2.293087      4.848723      8.754319
  H       0.166828      4.777983      6.950322
  H       0.085802      4.543019      8.715773
  H       2.002490      1.866833      5.348143
  H       1.231060      3.465425      5.299298
  H       1.016157      1.332572      7.489760
  H       1.689419      2.972024      7.697436
  H      -2.122410      0.253125      8.888987
  H      -0.761682      0.104785      7.761059
  H      -1.833224      2.674369      9.065746
  H      -0.251260      1.913326      9.409116
  C      -3.882473      4.784422      6.454051
  C      -4.953417      3.857338      5.972510
  C      -5.757953      4.132384      4.930075
  C      -6.818848      3.240152      4.460690
  N      -6.926719      2.041641      5.040892
  C      -7.868583      1.198882      4.562215
  N      -8.712958      1.406601      3.567129
  C      -8.637667      2.629080      2.964218
  C      -9.518324      2.916883      1.892222
  C      -9.467700      4.143139      1.264618
  C      -8.540048      5.125870      1.683847
  C      -7.668414      4.870728      2.722442
  C      -7.690195      3.618298      3.386647
  C       0.039057      0.803356      4.036232
  C      -0.555891     -0.467732      4.562988
  C      -1.878271     -0.724934      4.576680
  C      -2.899053      0.120715      3.966850
  N      -2.870195      1.470498      4.128969
  C      -3.733466      2.218086      3.349607
  N      -4.684732      1.761908      2.585184
  C      -4.864614      0.405158      2.541438
  C      -5.956585     -0.122308      1.821210
  C      -6.122239     -1.490658      1.731660
  C      -5.190630     -2.366545      2.333193
  C      -4.112198     -1.872875      3.040188
  C      -3.942830     -0.472951      3.188711
  C      -3.726674      0.348368      6.994769
  C      -4.633224      0.811459      8.102151
  C      -5.910933      0.437309      8.326897
  C      -6.678495     -0.534646      7.555743
  N      -6.031166     -1.276273      6.649331
  C      -6.750301     -2.187367      5.952462
  N      -8.039010     -2.452400      6.054585
  C      -8.733968     -1.704021      6.964349
  C     -10.125436     -1.926395      7.106384
  C     -10.859139     -1.173984      7.998623
  C     -10.232611     -0.173378      8.777342
  C      -8.877625      0.061055      8.661887
  C      -8.091928     -0.699328      7.759456
  H      -3.681955      5.563821      5.676678
  H      -4.256038      5.341035      7.338918
  H      -5.108439      2.929971      6.531687
  H      -5.600105      5.060768      4.377939
  H      -7.926262      0.223958      5.053176
  H     -10.227686      2.144278      1.592892
  H     -10.148237      4.363261      0.440506
  H      -8.515591      6.092834      1.179395
  H      -6.966074      5.644847      3.030280
  H       1.103873      0.662044      3.799344
  H      -0.468040      1.123332      3.110983
  H       0.121065     -1.188944      5.027534
  H      -2.223673     -1.674520      4.988559
  H      -3.597989      3.296243      3.394777
  H      -6.652460      0.574088      1.352950
  H      -6.972992     -1.901512      1.186615
  H      -5.327257     -3.444502      2.238319
  H      -3.400680     -2.562917      3.491816
  H      -3.554068     -0.739166      7.093955
  H      -4.260852      0.460508      6.041069
  H      -4.210965      1.562400      8.777017
  H      -6.424068      0.912528      9.162996
  H      -6.184546     -2.769739      5.218068
  H     -10.584930     -2.698146      6.487779
  H     -11.931574     -1.344993      8.104408
  H     -10.828421      0.418843      9.473301
  H      -8.419259      0.845325      9.263404
  N      -1.741408      4.124452      4.624294
  N      -2.185965      5.004449      3.918887
  H      -1.514146      5.785444      3.748365
92
Coordinates from ORCA-job orca E -6254.681016742703
  N      -2.668973      4.104620      6.832075
  Mo     -1.830538      2.528025      5.764700
  N      -2.463401      1.067756      6.954249
  C      -1.580691      0.775812      8.082926
  C      -1.018151      2.079590      8.633961
  N      -0.435645      2.861989      7.504055
  C      -0.422579      4.326045      7.761395
  C      -1.841713      4.875486      7.743316
  C       0.935914      2.375445      7.159030
  C       1.098986      2.421334      5.646845
  N      -0.098418      1.833383      5.075596
  H      -1.803561      5.944568      7.457166
  H      -2.293962      4.848727      8.755140
  H       0.166383      4.777555      6.952145
  H       0.084208      4.541189      8.717327
  H       2.002492      1.866334      5.348536
  H       1.231858      3.465341      5.299699
  H       1.016611      1.332467      7.490190
  H       1.688839      2.972322      7.697578
  H      -2.121163      0.249721      8.886967
  H      -0.760505      0.104091      7.758647
  H      -1.834360      2.671908      9.064937
  H      -0.252205      1.911335      9.408694
  C      -3.883668      4.783603      6.455849
  C      -4.955078      3.858145      5.972799
  C      -5.761488      4.136781      4.932760
  C      -6.822009      3.244748      4.461999
  N      -6.932002      2.046980      5.043457
  C      -7.871985      1.203459      4.562686
  N      -8.712639      1.409610      3.564054
  C      -8.635632      2.631420      2.960177
  C      -9.512571      2.917774      1.884704
  C      -9.460415      4.143453      1.256118
  C      -8.534705      5.127023      1.677654
  C      -7.666470      4.873234      2.719440
  C      -7.689993      3.621493      3.384826
  C       0.039457      0.805586      4.034043
  C      -0.553681     -0.466581      4.560006
  C      -1.875922     -0.724589      4.574884
  C      -2.898055      0.120355      3.966449
  N      -2.870829      1.470090      4.129235
  C      -3.736454      2.217072      3.352044
  N      -4.688198      1.760166      2.588556
  C      -4.865613      0.403122      2.543368
  C      -5.957316     -0.125369      1.823452
  C      -6.120648     -1.493880      1.732221
  C      -5.187050     -2.368869      2.331985
  C      -4.108948     -1.874182      3.038786
  C      -3.941771     -0.474162      3.188831
  C      -3.727547      0.348130      6.994006
  C      -4.633206      0.811549      8.101999
  C      -5.910919      0.437736      8.327405
  C      -6.679501     -0.533130      7.555888
  N      -6.033715     -1.272125      6.646230
  C      -6.753906     -2.181849      5.948648
  N      -8.042114     -2.448341      6.053458
  C      -8.735430     -1.702788      6.966763
  C     -10.126246     -1.927154      7.112116
  C     -10.858521     -1.177320      8.007678
  C     -10.231096     -0.177317      8.786471
  C      -8.876651      0.058798      8.668030
  C      -8.092387     -0.699101      7.762293
  H      -3.682407      5.563817      5.679488
  H      -4.257039      5.339612      7.341206
  H      -5.110078      2.929160      6.529264
  H      -5.604604      5.066697      4.382982
  H      -7.931549      0.229365      5.055109
  H     -10.220468      2.144457      1.583722
  H     -10.138219      4.362436      0.429456
  H      -8.509013      6.093613      1.172544
  H      -6.965539      5.648075      3.028661
  H       1.104211      0.665956      3.795889
  H      -0.469022      1.126412      3.109890
  H       0.124247     -1.187729      5.023201
  H      -2.220017     -1.674895      4.986216
  H      -3.602568      3.295397      3.398121
  H      -6.654700      0.570434      1.356579
  H      -6.971076     -1.905502      1.187251
  H      -5.321806     -3.446957      2.235917
  H      -3.396016     -2.563723      3.488958
  H      -3.556495     -0.739737      7.092203
  H      -4.262222      0.461697      6.040725
  H      -4.210202      1.561995      8.776933
  H      -6.422974      0.912611      9.164339
  H      -6.189737     -2.761459      5.210871
  H     -10.586367     -2.698277      6.493182
  H     -11.930461     -1.349795      8.116033
  H     -10.825760      0.413062      9.484970
  H      -8.417843      0.842525      9.269908
  N      -1.744231      4.123647      4.625296
  N      -2.190585      5.001768      3.918552
  H      -1.519707      5.783120      3.746110
92
Coordinates from ORCA-job orca E -6254.680914011153
  N      -2.673329      4.105949      6.837622
  Mo     -1.834273      2.531461      5.765740
  N      -2.468411      1.068522      6.951753
  C      -1.584805      0.773078      8.078705
  C      -1.022760      2.075404      8.633695
  N      -0.439960      2.861183      7.506206
  C      -0.426593      4.324362      7.767975
  C      -1.845361      4.874883      7.749828
  C       0.931876      2.375807      7.160373
  C       1.095164      2.424710      5.648326
  N      -0.102172      1.837934      5.075726
  H      -1.805845      5.944210      7.464612
  H      -2.298047      4.847912      8.761443
  H       0.163796      4.778050      6.960988
  H       0.079093      4.536193      8.725224
  H       1.998599      1.870014      5.349196
  H       1.228456      3.469317      5.303141
  H       1.013137      1.332307      7.489713
  H       1.684479      2.972101      7.699977
  H      -2.124185      0.243605      8.881243
  H      -0.764206      0.103376      7.751379
  H      -1.839144      2.666545      9.065968
  H      -0.257026      1.905028      9.408192
  C      -3.886766      4.787876      6.462821
  C      -4.959813      3.866430      5.976301
  C      -5.767576      4.152314      4.939297
  C      -6.828961      3.263117      4.464633
  N      -6.944495      2.065493      5.045387
  C      -7.883283      1.223800      4.559210
  N      -8.716992      1.431060      3.554954
  C      -8.634394      2.652712      2.951781
  C      -9.503547      2.940316      1.870302
  C      -9.445993      4.166271      1.242722
  C      -8.522358      5.148803      1.671077
  C      -7.661249      4.893624      2.718446
  C      -7.690462      3.641562      3.382983
  C       0.036661      0.812988      4.031379
  C      -0.549981     -0.462493      4.556441
  C      -1.870620     -0.728853      4.568117
  C      -2.896836      0.107496      3.954729
  N      -2.882582      1.457403      4.117359
  C      -3.752240      2.196511      3.337210
  N      -4.696574      1.730906      2.569696
  C      -4.860018      0.372204      2.522073
  C      -5.942339     -0.166388      1.795449
  C      -6.091044     -1.536341      1.701114
  C      -5.151912     -2.402613      2.304936
  C      -4.083034     -1.897936      3.018655
  C      -3.930890     -0.496497      3.171469
  C      -3.734939      0.353252      6.992239
  C      -4.635872      0.814694      8.104820
  C      -5.912619      0.440381      8.335171
  C      -6.685174     -0.528028      7.564390
  N      -6.045076     -1.260802      6.645705
  C      -6.769076     -2.167982      5.948738
  N      -8.055721     -2.438278      6.062930
  C      -8.743138     -1.699473      6.986058
  C     -10.132021     -1.928472      7.142392
  C     -10.858640     -1.184784      8.047597
  C     -10.227286     -0.186651      8.825611
  C      -8.874438      0.053376      8.697118
  C      -8.095972     -0.698110      7.781114
  H      -3.683901      5.570512      5.689349
  H      -4.259422      5.341586      7.349983
  H      -5.116092      2.935005      6.528409
  H      -5.609982      5.084507      4.393741
  H      -7.948654      0.250467      5.052289
  H     -10.210149      2.167757      1.564337
  H     -10.117909      4.386233      0.411525
  H      -8.492552      6.115782      1.166928
  H      -6.961682      5.667662      3.032682
  H       1.101482      0.678116      3.790760
  H      -0.474943      1.133755      3.108989
  H       0.131356     -1.179902      5.020416
  H      -2.209168     -1.681671      4.978214
  H      -3.629243      3.276079      3.384768
  H      -6.644105      0.522996      1.325658
  H      -6.934061     -1.955787      1.150632
  H      -5.274929     -3.481894      2.206535
  H      -3.365692     -2.580935      3.471797
  H      -3.567158     -0.735570      7.085981
  H      -4.272165      0.471797      6.040981
  H      -4.209500      1.562672      8.780357
  H      -6.420086      0.912513      9.176391
  H      -6.209984     -2.741633      5.202515
  H     -10.595188     -2.697981      6.523701
  H     -11.929155     -1.360622      8.164291
  H     -10.817521      0.399034      9.531773
  H      -8.412719      0.835347      9.299051
  N      -1.750222      4.128492      4.629765
  N      -2.198132      5.005183      3.922050
  H      -1.527471      5.786058      3.746802
92
Coordinates from ORCA-job orca E -6254.680941659393
  N      -2.674780      4.104638      6.832032
  Mo     -1.834083      2.530860      5.759923
  N      -2.469545      1.067076      6.944143
  C      -1.586632      0.769908      8.071126
  C      -1.025701      2.071724      8.628482
  N      -0.442252      2.859322      7.502619
  C      -0.429655      4.322114      7.766412
  C      -1.848430      4.872507      7.746499
  C       0.930310      2.375220      7.157643
  C       1.095077      2.425578      5.645794
  N      -0.101098      1.838015      5.071685
  H      -1.808325      5.942176      7.462541
  H      -2.302907      4.844450      8.757282
  H       0.162089      4.777045      6.961121
  H       0.074360      4.532698      8.724810
  H       1.999453      1.872138      5.347122
  H       1.227640      3.470588      5.301529
  H       1.012003      1.331447      7.486025
  H       1.682007      2.971489      7.698524
  H      -2.126282      0.238810      8.872384
  H      -0.765411      0.101303      7.743127
  H      -1.842844      2.661929      9.060673
  H      -0.260635      1.900779      9.403510
  C      -3.887722      4.786693      6.456345
  C      -4.960098      3.865373      5.967956
  C      -5.766728      4.151983      4.930333
  C      -6.827152      3.262643      4.453559
  N      -6.943582      2.064846      5.033684
  C      -7.881518      1.223372      4.545309
  N      -8.712171      1.430346      3.538509
  C      -8.628209      2.652003      2.935582
  C      -9.493857      2.939291      1.851226
  C      -9.435036      4.165574      1.224370
  C      -8.513742      5.148703      1.656324
  C      -7.655912      4.893774      2.706448
  C      -7.686340      3.641279      3.370168
  C       0.039141      0.813633      4.027232
  C      -0.543550     -0.463352      4.553077
  C      -1.863967     -0.730026      4.572869
  C      -2.894625      0.110271      3.972472
  N      -2.880085      1.458781      4.145750
  C      -3.755871      2.203374      3.377754
  N      -4.705605      1.743046      2.613724
  C      -4.867922      0.384632      2.555784
  C      -5.954415     -0.149126      1.831795
  C      -6.101841     -1.518404      1.726413
  C      -5.157565     -2.388619      2.316456
  C      -4.084716     -1.888678      3.027541
  C      -3.933337     -0.488400      3.191326
  C      -3.736765      0.352917      6.983457
  C      -4.635558      0.810885      8.099142
  C      -5.911309      0.434657      8.332296
  C      -6.685591     -0.532631      7.561622
  N      -6.048292     -1.262622      6.638760
  C      -6.774192     -2.168594      5.942174
  N      -8.060209     -2.440165      6.060367
  C      -8.744761     -1.704342      6.987948
  C     -10.132872     -1.934749      7.149019
  C     -10.856522     -1.193803      8.058818
  C     -10.222942     -0.197343      8.837148
  C      -8.870702      0.043796      8.704357
  C      -8.095356     -0.704576      7.783173
  H      -3.684240      5.570307      5.684029
  H      -4.261630      5.339204      7.343773
  H      -5.116360      2.933667      6.519703
  H      -5.608446      5.084221      4.385157
  H      -7.948561      0.250205      5.038428
  H     -10.198903      2.166345      1.542662
  H     -10.104173      4.385327      0.390874
  H      -8.483123      6.115979      1.152789
  H      -6.958071      5.668133      3.023669
  H       1.103902      0.681354      3.784868
  H      -0.474719      1.133272      3.105708
  H       0.140956     -1.181575      5.011108
  H      -2.199713     -1.684420      4.981562
  H      -3.633870      3.282657      3.433545
  H      -6.660261      0.543375      1.372807
  H      -6.947938     -1.934208      1.177900
  H      -5.279748     -3.467174      2.209441
  H      -3.363434     -2.574502      3.470019
  H      -3.569589     -0.736331      7.073776
  H      -4.275175      0.474568      6.033228
  H      -4.208095      1.557351      8.775664
  H      -6.416683      0.904186      9.176223
  H      -6.217428     -2.739825      5.192345
  H     -10.597790     -2.703051      6.530141
  H     -11.926485     -1.370642      8.179068
  H     -10.810866      0.386099      9.547087
  H      -8.407075      0.824319      9.306731
  N      -1.749517      4.128510      4.624764
  N      -2.197052      5.004881      3.916393
  H      -1.526514      5.785910      3.741363
92
Coordinates from ORCA-job orca E -6254.680217976408
  N      -2.666000      4.101554      6.817192
  Mo     -1.823980      2.514395      5.764721
  N      -2.462011      1.065339      6.964726
  C      -1.582197      0.780760      8.096963
  C      -1.021870      2.088417      8.639349
  N      -0.435486      2.861542      7.504968
  C      -0.421975      4.327381      7.751892
  C      -1.840427      4.877857      7.725347
  C       0.936607      2.370353      7.168517
  C       1.105220      2.402580      5.656949
  N      -0.091261      1.813365      5.084189
  H      -1.799873      5.944793      7.431832
  H      -2.295378      4.858817      8.736165
  H       0.170224      4.772967      6.941692
  H       0.081630      4.548651      8.708112
  H       2.008684      1.842719      5.367483
  H       1.242732      3.443305      5.301908
  H       1.015375      1.330383      7.509566
  H       1.688536      2.971304      7.703872
  H      -2.124119      0.259883      8.903402
  H      -0.760648      0.107852      7.778640
  H      -1.839683      2.684535      9.061927
  H      -0.258707      1.926747      9.418130
  C      -3.877418      4.779901      6.431790
  C      -4.947513      3.853937      5.947630
  C      -5.757130      4.136515      4.911460
  C      -6.809070      3.238529      4.435366
  N      -6.901359      2.035304      5.007478
  C      -7.829978      1.183371      4.521671
  N      -8.674569      1.385201      3.525328
  C      -8.617618      2.613556      2.932242
  C      -9.500903      2.896300      1.860971
  C      -9.467185      4.127529      1.242166
  C      -8.555013      5.120814      1.670168
  C      -7.681442      4.871271      2.708530
  C      -7.685010      3.613367      3.363400
  C       0.047879      0.782056      4.047176
  C      -0.568049     -0.477841      4.574654
  C      -1.895203     -0.707378      4.586733
  C      -2.895384      0.155032      3.966576
  N      -2.824740      1.506828      4.096912
  C      -3.678733      2.261031      3.314097
  N      -4.654745      1.816083      2.574445
  C      -4.869972      0.464102      2.558641
  C      -5.986183     -0.047845      1.864716
  C      -6.189110     -1.412746      1.804252
  C      -5.271935     -2.301484      2.409128
  C      -4.170220     -1.823320      3.090352
  C      -3.962731     -0.425574      3.210538
  C      -3.726107      0.346706      7.004177
  C      -4.631703      0.800797      8.115702
  C      -5.906973      0.417320      8.339636
  C      -6.670251     -0.550848      7.558887
  N      -6.021527     -1.273622      6.638133
  C      -6.737469     -2.176705      5.927771
  N      -8.024498     -2.450283      6.028675
  C      -8.721128     -1.721602      6.953161
  C     -10.110937     -1.954138      7.094979
  C     -10.846372     -1.221502      8.002043
  C     -10.223460     -0.230423      8.795671
  C      -8.870224      0.014264      8.680125
  C      -8.082436     -0.726655      7.763303
  H      -3.671493      5.556654      5.653110
  H      -4.255047      5.340550      7.312427
  H      -5.096160      2.921498      6.500801
  H      -5.604310      5.068867      4.365459
  H      -7.865501      0.200862      4.997709
  H     -10.197992      2.115297      1.554678
  H     -10.149102      4.343286      0.418044
  H      -8.544014      6.091694      1.172805
  H      -6.992116      5.654150      3.023139
  H       1.113114      0.629094      3.819499
  H      -0.449092      1.104758      3.117461
  H       0.093409     -1.206684      5.049498
  H      -2.262278     -1.643863      5.009837
  H      -3.517605      3.335581      3.339518
  H      -6.670644      0.657854      1.393561
  H      -7.058363     -1.811099      1.279468
  H      -5.437668     -3.377069      2.336597
  H      -3.469453     -2.524185      3.542637
  H      -3.555619     -0.741789      7.095400
  H      -4.263062      0.466896      6.053154
  H      -4.211963      1.549405      8.794784
  H      -6.420953      0.880923      9.181522
  H      -6.170724     -2.743042      5.181336
  H     -10.567578     -2.717843      6.464410
  H     -11.917527     -1.400399      8.107771
  H     -10.820451      0.345916      9.503845
  H      -8.415203      0.791048      9.293570
  N      -1.737219      4.099959      4.612422
  N      -2.184625      4.970328      3.896744
  H      -1.517477      5.754402      3.722688
92
Coordinates from ORCA-job orca E -6254.680963949324
  N      -2.661647      4.109780      6.827147
  Mo     -1.826321      2.527394      5.764435
  N      -2.462856      1.071387      6.957052
  C      -1.581830      0.781204      8.087485
  C      -1.017226      2.085661      8.635011
  N      -0.431756      2.863167      7.503015
  C      -0.414636      4.327906      7.756191
  C      -1.832100      4.881594      7.735446
  C       0.938709      2.371978      7.159809
  C       1.102586      2.412919      5.647523
  N      -0.096169      1.826843      5.076974
  H      -1.790391      5.949459      7.445184
  H      -2.284678      4.860238      8.747263
  H       0.176428      4.775435      6.946253
  H       0.091991      4.544167      8.711950
  H       2.004697      1.854395      5.351512
  H       1.238908      3.455456      5.297321
  H       1.016751      1.329835      7.494233
  H       1.693006      2.968591      7.696700
  H      -2.123429      0.257630      8.892381
  H      -0.762080      0.107953      7.765341
  H      -1.832646      2.681271      9.062980
  H      -0.252452      1.918436      9.411124
  C      -3.874265      4.791078      6.448804
  C      -4.949390      3.866811      5.971897
  C      -5.760824      4.144312      4.935620
  C      -6.827879      3.253668      4.476912
  N      -6.946989      2.065086      5.075325
  C      -7.896524      1.223937      4.609460
  N      -8.738096      1.424049      3.610288
  C      -8.651839      2.636685      2.989266
  C      -9.529327      2.916322      1.912470
  C      -9.468803      4.133365      1.268037
  C      -8.534302      5.114845      1.674714
  C      -7.665254      4.867396      2.717355
  C      -7.696695      3.624190      3.398297
  C       0.039098      0.795040      4.039437
  C      -0.559625     -0.472137      4.570949
  C      -1.883143     -0.723650      4.586730
  C      -2.900893      0.123434      3.973790
  N      -2.870137      1.473352      4.133459
  C      -3.730897      2.221183      3.351745
  N      -4.680185      1.765283      2.584489
  C      -4.860608      0.408635      2.540462
  C      -5.949320     -0.118521      1.814965
  C      -6.116005     -1.486766      1.726009
  C      -5.188986     -2.362993      2.334193
  C      -4.113801     -1.869624      3.046312
  C      -3.943079     -0.469770      3.193256
  C      -3.727105      0.351733      6.992883
  C      -4.638591      0.816318      8.095455
  C      -5.916359      0.439740      8.316333
  C      -6.679400     -0.534867      7.543760
  N      -6.028498     -1.273089      6.637082
  C      -6.743598     -2.186434      5.938988
  N      -8.031135     -2.457345      6.040734
  C      -8.729541     -1.713071      6.951141
  C     -10.119807     -1.942653      7.093664
  C     -10.857068     -1.194222      7.986273
  C     -10.235410     -0.190515      8.764886
  C      -8.881598      0.050677      8.649274
  C      -8.092282     -0.705553      7.746477
  H      -3.671657      5.567449      5.668981
  H      -4.244971      5.351965      7.332273
  H      -5.103098      2.939524      6.531238
  H      -5.604293      5.071121      4.380602
  H      -7.964860      0.257990      5.116943
  H     -10.244528      2.145121      1.623570
  H     -10.146971      4.347220      0.440327
  H      -8.502476      6.074818      1.157474
  H      -6.957559      5.640536      3.015214
  H       1.103483      0.650573      3.802488
  H      -0.467827      1.113902      3.113804
  H       0.114860     -1.194400      5.037430
  H      -2.231807     -1.671019      5.000946
  H      -3.594666      3.299314      3.396675
  H      -6.641800      0.578148      1.342192
  H      -6.964199     -1.897245      1.176713
  H      -5.326401     -3.440935      2.240247
  H      -3.406030     -2.559925      3.503259
  H      -3.556401     -0.736007      7.093768
  H      -4.257481      0.463009      6.036793
  H      -4.220858      1.570363      8.769642
  H      -6.433072      0.915370      9.149921
  H      -6.175521     -2.764901      5.203313
  H     -10.575353     -2.716681      6.474962
  H     -11.928587     -1.370685      8.092400
  H     -10.833937      0.398616      9.461137
  H      -8.427296      0.837004      9.251149
  N      -1.739176      4.118866      4.619887
  N      -2.185401      4.993952      3.909230
  H      -1.514558      5.774707      3.734016
92
Coordinates from ORCA-job orca E -6254.680627784389
  N      -2.686761      4.096981      6.852286
  Mo     -1.841875      2.540212      5.763591
  N      -2.468226      1.062125      6.934728
  C      -1.581905      0.754744      8.056418
  C      -1.024322      2.052423      8.627286
  N      -0.448259      2.855298      7.508966
  C      -0.443069      4.315313      7.788476
  C      -1.865135      4.857720      7.777011
  C       0.925889      2.381870      7.155471
  C       1.087259      2.451986      5.643818
  N      -0.106354      1.863686      5.065475
  H      -1.831938      5.931360      7.507526
  H      -2.319337      4.812884      8.787308
  H       0.144237      4.782045      6.986705
  H       0.061890      4.518626      8.747945
  H       1.994892      1.909223      5.335705
  H       1.211256      3.502158      5.312328
  H       1.012337      1.334089      7.469587
  H       1.675989      2.974012      7.703134
  H      -2.118906      0.214043      8.852988
  H      -0.759992      0.091269      7.719702
  H      -1.842719      2.633583      9.069397
  H      -0.255913      1.875978      9.397759
  C      -3.905321      4.773544      6.484643
  C      -4.968959      3.846780      5.985669
  C      -5.764117      4.128666      4.937778
  C      -6.811037      3.233597      4.440696
  N      -6.918787      2.025251      5.000684
  C      -7.838566      1.178291      4.485912
  N      -8.656875      1.389157      3.470210
  C      -8.578677      2.619786      2.884909
  C      -9.429887      2.910337      1.790171
  C      -9.376215      4.145481      1.180399
  C      -8.474310      5.134113      1.639950
  C      -7.630625      4.875986      2.700632
  C      -7.657169      3.615044      3.348116
  C       0.036398      0.850819      4.009387
  C      -0.540364     -0.435882      4.518922
  C      -1.858929     -0.712907      4.534276
  C      -2.897311      0.121553      3.937179
  N      -2.887102      1.470670      4.105613
  C      -3.779300      2.208730      3.349702
  N      -4.740324      1.741039      2.604888
  C      -4.897684      0.381688      2.555770
  C      -5.996010     -0.159721      1.855779
  C      -6.139236     -1.530069      1.758866
  C      -5.179763     -2.393715      2.333889
  C      -4.095864     -1.886250      3.022562
  C      -3.946406     -0.484620      3.175945
  C      -3.735631      0.347591      6.976296
  C      -4.621978      0.797656      8.105224
  C      -5.897875      0.428075      8.346854
  C      -6.687518     -0.523479      7.572866
  N      -6.065778     -1.244802      6.632861
  C      -6.805840     -2.135848      5.931986
  N      -8.092438     -2.399667      6.060383
  C      -8.761373     -1.671748      7.005389
  C     -10.149599     -1.893280      7.177677
  C     -10.857763     -1.159154      8.105084
  C     -10.208208     -0.178950      8.890822
  C      -8.855517      0.053116      8.747415
  C      -8.095888     -0.688471      7.807818
  H      -3.708510      5.566514      5.720305
  H      -4.284381      5.312941      7.377878
  H      -5.125203      2.913869      6.534978
  H      -5.604054      5.063166      4.396465
  H      -7.905648      0.199387      4.968666
  H     -10.120012      2.132988      1.459792
  H     -10.034395      4.367998      0.338934
  H      -8.447449      6.107988      1.149088
  H      -6.947094      5.653906      3.039708
  H       1.101546      0.725359      3.765229
  H      -0.478558      1.178985      3.091363
  H       0.148068     -1.152768      4.973210
  H      -2.188289     -1.670357      4.941017
  H      -3.659256      3.289044      3.396667
  H      -6.714153      0.527829      1.408313
  H      -6.994127     -1.951979      1.228957
  H      -5.299841     -3.473219      2.234205
  H      -3.364027     -2.566521      3.455932
  H      -3.568194     -0.742505      7.056084
  H      -4.281422      0.477461      6.031550
  H      -4.183288      1.533683      8.785985
  H      -6.391965      0.892256      9.200502
  H      -6.261047     -2.700891      5.168900
  H     -10.627314     -2.649031      6.553133
  H     -11.927873     -1.329071      8.233818
  H     -10.784271      0.399590      9.614366
  H      -8.378852      0.821485      9.355323
  N      -1.761017      4.151874      4.644768
  N      -2.209354      5.036728      3.947802
  H      -1.538954      5.819657      3.780345
92
Coordinates from ORCA-job orca E -6254.680897601522
  N      -2.675856      4.106087      6.817855
  Mo     -1.831273      2.522734      5.761715
  N      -2.473876      1.070844      6.956355
  C      -1.595018      0.779890      8.087568
  C      -1.034619      2.084221      8.636739
  N      -0.446930      2.862282      7.506745
  C      -0.434419      4.327072      7.759933
  C      -1.852750      4.877562      7.732356
  C       0.926269      2.374047      7.170795
  C       1.097193      2.411794      5.659697
  N      -0.097404      1.821810      5.084180
  H      -1.811372      5.945974      7.444519
  H      -2.310453      4.853171      8.741796
  H       0.159542      4.776233      6.953009
  H       0.066974      4.544428      8.718211
  H       2.002001      1.854157      5.370074
  H       1.233373      3.453750      5.307799
  H       1.005780      1.332880      7.507990
  H       1.676552      2.973899      7.709646
  H      -2.138425      0.256186      8.891175
  H      -0.774033      0.107358      7.766889
  H      -1.852703      2.678700      9.061032
  H      -0.272496      1.918552      9.415690
  C      -3.885212      4.787293      6.431362
  C      -4.956041      3.865355      5.940705
  C      -5.765222      4.156563      4.906358
  C      -6.825056      3.269093      4.426777
  N      -6.928863      2.063696      4.992581
  C      -7.870349      1.225809      4.506659
  N      -8.718499      1.443521      3.516914
  C      -8.648451      2.673421      2.929148
  C      -9.533140      2.972138      1.863395
  C      -9.486365      4.205372      1.249497
  C      -8.559354      5.184892      1.677128
  C      -7.684117      4.919677      2.710184
  C      -7.700739      3.659122      3.359910
  C       0.046651      0.792645      4.045271
  C      -0.546556     -0.479600      4.571103
  C      -1.868016     -0.741062      4.577919
  C      -2.887432      0.102315      3.964096
  N      -2.862022      1.451695      4.127669
  C      -3.718489      2.198251      3.340204
  N      -4.661082      1.741180      2.565213
  C      -4.837875      0.384175      2.517911
  C      -5.921295     -0.145082      1.786068
  C      -6.084854     -1.513719      1.696238
  C      -5.159785     -2.388247      2.309716
  C      -4.088866     -1.892759      3.026655
  C      -3.922444     -0.492679      3.175490
  C      -3.739986      0.355653      6.998433
  C      -4.637275      0.812207      8.115748
  C      -5.909589      0.427951      8.354319
  C      -6.679331     -0.546035      7.587581
  N      -6.038940     -1.274865      6.665839
  C      -6.761691     -2.181709      5.967354
  N      -8.048263     -2.452925      6.080082
  C      -8.736523     -1.717884      7.005764
  C     -10.125466     -1.947523      7.159980
  C     -10.852473     -1.208832      8.068899
  C     -10.221753     -0.214382      8.852023
  C      -8.869073      0.027324      8.724570
  C      -8.089726     -0.719987      7.805715
  H      -3.675731      5.566624      5.656182
  H      -4.264429      5.345511      7.312821
  H      -5.105604      2.929463      6.487894
  H      -5.609612      5.092335      4.367291
  H      -7.918318      0.242518      4.979181
  H     -10.241958      2.201668      1.557281
  H     -10.169332      4.433422      0.429568
  H      -8.538239      6.157633      1.183745
  H      -6.983254      5.692245      3.024748
  H       1.112701      0.654064      3.812222
  H      -0.457938      1.110923      3.118115
  H       0.130404     -1.199227      5.038084
  H      -2.212323     -1.692581      4.986063
  H      -3.585960      3.276168      3.388353
  H      -6.612803      0.550237      1.309943
  H      -6.929438     -1.925788      1.142591
  H      -5.295243     -3.466434      2.215996
  H      -3.382554     -2.581485      3.488315
  H      -3.571336     -0.733128      7.089533
  H      -4.280556      0.476154      6.049284
  H      -4.211661      1.562665      8.789181
  H      -6.415103      0.894166      9.199758
  H      -6.201721     -2.753461      5.220263
  H     -10.588367     -2.713792      6.537131
  H     -11.923079     -1.385224      8.183875
  H     -10.812158      0.366690      9.561837
  H      -8.408009      0.806794      9.329931
  N      -1.735915      4.116331      4.620835
  N      -2.177825      4.993370      3.909964
  H      -1.504873      5.772849      3.737887
92
Coordinates from ORCA-job orca E -6254.680832876737
  N      -2.660681      4.110615      6.835938
  Mo     -1.830637      2.532699      5.760209
  N      -2.464953      1.068757      6.944645
  C      -1.580194      0.772117      8.071089
  C      -1.013937      2.074372      8.625818
  N      -0.430358      2.859089      7.497239
  C      -0.410273      4.321885      7.759421
  C      -1.826786      4.878532      7.743326
  C       0.939268      2.369363      7.147690
  C       1.098770      2.419127      5.634954
  N      -0.101811      1.835962      5.065739
  H      -1.783001      5.946930      7.454516
  H      -2.277424      4.857244      8.756008
  H       0.181297      4.773178      6.951963
  H       0.097567      4.530931      8.716119
  H       1.999869      1.862492      5.332517
  H       1.233866      3.463577      5.289852
  H       1.017840      1.325421      7.476180
  H       1.695192      2.962832      7.685762
  H      -2.117677      0.240880      8.873647
  H      -0.760103      0.103237      7.741308
  H      -1.827945      2.667610      9.059944
  H      -0.247048      1.902201      9.398899
  C      -3.873983      4.797070      6.467616
  C      -4.953990      3.878822      5.991351
  C      -5.764654      4.160506      4.955789
  C      -6.834160      3.272409      4.496800
  N      -6.968943      2.091031      5.106458
  C      -7.912579      1.247455      4.631855
  N      -8.729967      1.437536      3.610611
  C      -8.627369      2.643042      2.978189
  C      -9.479198      2.912473      1.878405
  C      -9.404293      4.124224      1.225369
  C      -8.479694      5.109653      1.645154
  C      -7.634131      4.871048      2.708986
  C      -7.681781      3.634114      3.399419
  C       0.030105      0.805329      4.027118
  C      -0.563054     -0.460070      4.566908
  C      -1.886808     -0.708114      4.595886
  C      -2.908613      0.135119      3.982962
  N      -2.883023      1.486361      4.135640
  C      -3.760544      2.226087      3.364919
  N      -4.717062      1.761713      2.612034
  C      -4.884384      0.403582      2.567873
  C      -5.972853     -0.132552      1.848438
  C      -6.124011     -1.501985      1.752830
  C      -5.181626     -2.370421      2.348608
  C      -4.107865     -1.868360      3.056945
  C      -3.952312     -0.466941      3.210550
  C      -3.733670      0.356076      6.976712
  C      -4.645316      0.820157      8.079418
  C      -5.924359      0.446307      8.298291
  C      -6.689447     -0.525538      7.523921
  N      -6.041192     -1.258536      6.611097
  C      -6.756131     -2.176580      5.918687
  N      -8.039792     -2.459752      6.034958
  C      -8.734686     -1.722513      6.953407
  C     -10.120595     -1.967000      7.113596
  C     -10.854929     -1.224868      8.013829
  C     -10.234337     -0.214040      8.784103
  C      -8.884350      0.040285      8.652821
  C      -8.098651     -0.707646      7.740118
  H      -3.674181      5.578111      5.691912
  H      -4.238102      5.352651      7.357389
  H      -5.115788      2.954029      6.551981
  H      -5.603753      5.085787      4.398741
  H      -8.000202      0.290421      5.155131
  H     -10.187668      2.138471      1.580557
  H     -10.063604      4.330837      0.380745
  H      -8.436750      6.065674      1.121410
  H      -6.932621      5.646244      3.016254
  H       1.093239      0.663491      3.783013
  H      -0.484747      1.121834      3.105203
  H       0.114353     -1.179781      5.033064
  H      -2.233649     -1.652270      5.019132
  H      -3.637173      3.305829      3.411876
  H      -6.676225      0.558569      1.383706
  H      -6.970531     -1.919391      1.206160
  H      -5.305083     -3.449369      2.246932
  H      -3.386242     -2.553679      3.500000
  H      -3.569500     -0.733494      7.072022
  H      -4.262398      0.474632      6.020615
  H      -4.227293      1.572415      8.755123
  H      -6.440304      0.923342      9.131788
  H      -6.191453     -2.748779      5.175340
  H     -10.574944     -2.747143      6.501654
  H     -11.923054     -1.412807      8.133741
  H     -10.830665      0.370607      9.486014
  H      -8.430914      0.831191      9.249673
  N      -1.756897      4.121769      4.614085
  N      -2.211364      4.988795      3.898363
  H      -1.546822      5.773877      3.718040
92
Coordinates from ORCA-job orca E -6254.680996394342
  N      -2.672132      4.102602      6.831070
  Mo     -1.830137      2.526071      5.765169
  N      -2.463605      1.066314      6.954762
  C      -1.580860      0.772955      8.082737
  C      -1.020403      2.076801      8.635426
  N      -0.438444      2.860971      7.506471
  C      -0.427553      4.324888      7.765064
  C      -1.847128      4.873078      7.744703
  C       0.934225      2.376597      7.162495
  C       1.098720      2.423621      5.650654
  N      -0.096800      1.833605      5.077270
  H      -1.809057      5.942503      7.459883
  H      -2.301303      4.844797      8.755644
  H       0.162521      4.777844      6.957414
  H       0.077225      4.539698      8.722133
  H       2.003908      1.870882      5.353133
  H       1.229833      3.468087      5.304309
  H       1.016251      1.333490      7.492979
  H       1.685761      2.974206      7.702146
  H      -2.120647      0.244780      8.885821
  H      -0.759642      0.103209      7.756967
  H      -1.837785      2.667689      9.066189
  H      -0.254679      1.909201      9.410476
  C      -3.886524      4.780642      6.453120
  C      -4.956787      3.853962      5.969544
  C      -5.765908      4.133232      4.931913
  C      -6.825192      3.239462      4.461622
  N      -6.935707      2.043494      5.046573
  C      -7.875917      1.199121      4.567824
  N      -8.715014      1.402153      3.567287
  C      -8.637332      2.622052      2.959554
  C      -9.512593      2.904866      1.881800
  C      -9.460072      4.128901      1.250075
  C      -8.536243      5.114460      1.670911
  C      -7.669670      4.864185      2.714920
  C      -7.692852      3.613726      3.383075
  C       0.044748      0.808444      4.033628
  C      -0.545180     -0.466707      4.556210
  C      -1.866693     -0.728316      4.568983
  C      -2.890221      0.116345      3.962437
  N      -2.866049      1.465355      4.129997
  C      -3.734159      2.213044      3.356320
  N      -4.685072      1.756465      2.591517
  C      -4.858560      0.399146      2.540658
  C      -5.949048     -0.129712      1.819056
  C      -6.108963     -1.498324      1.723374
  C      -5.173491     -2.373062      2.320681
  C      -4.096469     -1.878020      3.028811
  C      -3.932482     -0.478086      3.182915
  C      -3.729587      0.350140      6.994947
  C      -4.628867      0.806503      8.110799
  C      -5.906301      0.433329      8.338944
  C      -6.682403     -0.523957      7.557901
  N      -6.045562     -1.245942      6.628405
  C      -6.773630     -2.138670      5.917276
  N      -8.062162     -2.402381      6.024939
  C      -8.746607     -1.673831      6.958425
  C     -10.137295     -1.896024      7.108293
  C     -10.860710     -1.162562      8.024344
  C     -10.224472     -0.181362      8.819656
  C      -8.869961      0.052356      8.697080
  C      -8.094459     -0.689563      7.770699
  H      -3.685426      5.561145      5.677070
  H      -4.261783      5.336139      7.338040
  H      -5.106951      2.923270      6.524428
  H      -5.611282      5.063696      4.382734
  H      -7.936278      0.226616      5.063088
  H     -10.219533      2.130346      1.581678
  H     -10.136342      4.345123      0.421426
  H      -8.510721      6.079831      1.163460
  H      -6.970417      5.640532      3.023985
  H       1.110027      0.672370      3.795768
  H      -0.463918      1.129777      3.109764
  H       0.134287     -1.187109      5.018338
  H      -2.209122     -1.680226      4.977916
  H      -3.602861      3.291448      3.406065
  H      -6.648373      0.565911      1.354839
  H      -6.958373     -1.910248      1.177035
  H      -5.305852     -3.451158      2.221474
  H      -3.381994     -2.567000      3.477299
  H      -3.561576     -0.738977      7.084261
  H      -4.268305      0.472213      6.044955
  H      -4.201102      1.549995      8.790455
  H      -6.412639      0.899584      9.184065
  H      -6.216520     -2.704774      5.163743
  H     -10.604381     -2.652249      6.476337
  H     -11.932600     -1.333241      8.136055
  H     -10.812197      0.396275      9.534490
  H      -8.404254      0.821590      9.312128
  N      -1.746203      4.121693      4.625514
  N      -2.194374      4.997485      3.917050
  H      -1.523481      5.777587      3.739228
92
Coordinates from ORCA-job orca E -6254.680943367001
  N      -2.669384      4.112087      6.827547
  Mo     -1.833844      2.532589      5.761088
  N      -2.472789      1.074784      6.950473
  C      -1.591697      0.779010      8.079250
  C      -1.026926      2.080884      8.632104
  N      -0.441207      2.862023      7.503131
  C      -0.424121      4.325724      7.761585
  C      -1.841531      4.879258      7.741346
  C       0.929542      2.371785      7.159527
  C       1.094721      2.417835      5.647570
  N      -0.103199      1.832778      5.074254
  H      -1.799324      5.948544      7.456508
  H      -2.295967      4.852773      8.752215
  H       0.167754      4.776217      6.953883
  H       0.081511      4.538476      8.718656
  H       1.997588      1.861198      5.350304
  H       1.230348      3.461651      5.300924
  H       1.006900      1.328366      7.490113
  H       1.683501      2.966156      7.699377
  H      -2.133577      0.252448      8.881975
  H      -0.772391      0.106658      7.754114
  H      -1.842307      2.675023      9.062235
  H      -0.262256      1.910595      9.407636
  C      -3.880632      4.795960      6.449772
  C      -4.954857      3.875586      5.962905
  C      -5.758114      4.161175      4.922281
  C      -6.821215      3.275707      4.444266
  N      -6.942704      2.077922      5.023259
  C      -7.884148      1.240813      4.533746
  N      -8.714443      1.452405      3.527830
  C      -8.624660      2.673852      2.925404
  C      -9.489142      2.965534      1.841346
  C      -9.424269      4.191534      1.214557
  C      -8.497982      5.170021      1.646378
  C      -7.641310      4.910768      2.696352
  C      -7.677898      3.658403      3.360121
  C       0.033209      0.804464      4.033088
  C      -0.561328     -0.466730      4.560165
  C      -1.883797     -0.724052      4.575693
  C      -2.906650      0.119312      3.965620
  N      -2.879641      1.469453      4.123850
  C      -3.749171      2.213610      3.348212
  N      -4.704516      1.753668      2.591054
  C      -4.880458      0.396341      2.549978
  C      -5.974622     -0.135373      1.836088
  C      -6.135665     -1.504331      1.747696
  C      -5.197810     -2.376655      2.344829
  C      -4.117926     -1.878779      3.046632
  C      -3.952349     -0.478216      3.193012
  C      -3.738233      0.357262      6.987774
  C      -4.642535      0.817312      8.098076
  C      -5.915168      0.431760      8.332601
  C      -6.676602     -0.553855      7.572730
  N      -6.026665     -1.293539      6.666555
  C      -6.739681     -2.217260      5.980143
  N      -8.024471     -2.496891      6.092768
  C      -8.721857     -1.751706      7.003225
  C     -10.109305     -1.990629      7.157334
  C     -10.845485     -1.242321      8.050928
  C     -10.225568     -0.229708      8.819302
  C      -8.874430      0.020568      8.692522
  C      -8.086276     -0.734961      7.788140
  H      -3.675073      5.576920      5.675369
  H      -4.254107      5.351628      7.335345
  H      -5.112750      2.945583      6.517081
  H      -5.595239      5.091837      4.375663
  H      -7.956943      0.268412      5.027047
  H     -10.198141      2.196266      1.532679
  H     -10.092481      4.414755      0.381237
  H      -8.462630      6.137057      1.142702
  H      -6.939640      5.681582      3.013814
  H       1.097744      0.663445      3.794767
  H      -0.475031      1.125272      3.108803
  H       0.116018     -1.187505      5.024810
  H      -2.228223     -1.673015      4.989762
  H      -3.614790      3.292170      3.389094
  H      -6.675383      0.558426      1.371222
  H      -6.987674     -1.918443      1.207108
  H      -5.331126     -3.455153      2.251343
  H      -3.402187     -2.565927      3.495874
  H      -3.568112     -0.731102      7.083399
  H      -4.273310      0.472924      6.034969
  H      -4.223016      1.574081      8.768113
  H      -6.427576      0.906197      9.169486
  H      -6.172618     -2.795569      5.243663
  H     -10.563653     -2.771625      6.546572
  H     -11.914884     -1.425966      8.165868
  H     -10.823330      0.359134      9.516450
  H      -8.421411      0.813657      9.286421
  N      -1.742932      4.127343      4.620575
  N      -2.187200      5.004376      3.911165
  H      -1.515014      5.784350      3.737671
92
Coordinates from ORCA-job orca E -6254.681020292785
  N      -2.669317      4.107227      6.829844
  Mo     -1.830976      2.529261      5.762619
  N      -2.466971      1.069777      6.951334
  C      -1.585039      0.775062      8.079686
  C      -1.022267      2.077889      8.632663
  N      -0.438317      2.860877      7.503845
  C      -0.423884      4.324575      7.762880
  C      -1.842199      4.875918      7.743003
  C       0.933296      2.373633      7.159537
  C       1.097757      2.420611      5.647603
  N      -0.099209      1.833398      5.074487
  H      -1.801730      5.945209      7.457911
  H      -2.296105      4.849003      8.754097
  H       0.167168      4.776418      6.955329
  H       0.081497      4.537820      8.719975
  H       2.001573      1.865744      5.349879
  H       1.231325      3.464800      5.301271
  H       1.013111      1.330318      7.489863
  H       1.686201      2.969534      7.699158
  H      -2.125711      0.247310      8.882452
  H      -0.764656      0.104292      7.754001
  H      -1.838570      2.670454      9.063189
  H      -0.257081      1.908725      9.407932
  C      -3.882301      4.788612      6.453159
  C      -4.955424      3.865528      5.969319
  C      -5.763769      4.148305      4.932040
  C      -6.825381      3.257859      4.460536
  N      -6.940353      2.062124      5.045055
  C      -7.880502      1.219575      4.562888
  N      -8.714876      1.423822      3.558671
  C      -8.632422      2.643456      2.951189
  C      -9.502141      2.927529      1.869275
  C      -9.444751      4.151459      1.237737
  C      -8.521085      5.135448      1.662590
  C      -7.659463      4.883699      2.710345
  C      -7.688090      3.633527      3.378672
  C       0.039426      0.806007      4.032937
  C      -0.552447     -0.466147      4.560220
  C      -1.874533     -0.724615      4.576184
  C      -2.897557      0.119084      3.967281
  N      -2.871750      1.468917      4.128466
  C      -3.740276      2.213904      3.352616
  N      -4.693416      1.754828      2.592102
  C      -4.867638      0.397446      2.546841
  C      -5.959032     -0.133626      1.828236
  C      -6.118417     -1.502516      1.735980
  C      -5.181504     -2.375363      2.333819
  C      -4.104055     -1.878117      3.039785
  C      -3.940641     -0.477720      3.190546
  C      -3.733032      0.353544      6.989046
  C      -4.636072      0.812285      8.100890
  C      -5.912046      0.434435      8.330053
  C      -6.681563     -0.535451      7.557938
  N      -6.038596     -1.267188      6.640366
  C      -6.759880     -2.174921      5.941361
  N      -8.046730     -2.445809      6.051486
  C      -8.737134     -1.708271      6.973390
  C     -10.126362     -1.938012      7.125484
  C     -10.855666     -1.196292      8.030135
  C     -10.226888     -0.199449      8.811826
  C      -8.873876      0.041683      8.687127
  C      -8.092639     -0.707632      7.771621
  H      -3.679637      5.569421      5.677838
  H      -4.255460      5.344195      7.338939
  H      -5.108779      2.935124      6.523907
  H      -5.606354      5.078790      4.383619
  H      -7.945427      0.247676      5.058742
  H     -10.208993      2.154116      1.566090
  H     -10.116919      4.368749      0.406034
  H      -8.491677      6.100783      1.155276
  H      -6.959977      5.658708      3.022263
  H       1.104199      0.667369      3.794248
  H      -0.469919      1.125964      3.108984
  H       0.126066     -1.186368      5.024016
  H      -2.218141     -1.674480      4.988880
  H      -3.608670      3.292468      3.398155
  H      -6.659063      0.560595      1.362961
  H      -6.968294     -1.916137      1.191665
  H      -5.313208     -3.453758      2.236985
  H      -3.388518     -2.565783      3.488683
  H      -3.564854     -0.735347      7.081421
  H      -4.268889      0.472962      6.037129
  H      -4.212850      1.562158      8.776335
  H      -6.421890      0.905333      9.170501
  H      -6.198085     -2.748178      5.196835
  H     -10.587534     -2.706722      6.504329
  H     -11.926416     -1.372861      8.143602
  H     -10.819202      0.384407      9.517762
  H      -8.413975      0.822709      9.291637
  N      -1.745527      4.124056      4.622294
  N      -2.193172      4.999312      3.912757
  H      -1.523593      5.781337      3.738465
92
Coordinates from ORCA-job orca E -6254.681020438645
  N      -2.667859      4.106842      6.829280
  Mo     -1.829368      2.527777      5.764167
  N      -2.465146      1.069771      6.954720
  C      -1.583606      0.776654      8.083790
  C      -1.020672      2.080153      8.634843
  N      -0.436706      2.861422      7.504877
  C      -0.422344      4.325549      7.761758
  C      -1.840763      4.876641      7.741579
  C       0.934772      2.373425      7.161177
  C       1.099373      2.418868      5.649226
  N      -0.097693      1.831519      5.076340
  H      -1.800625      5.945666      7.455513
  H      -2.294447      4.850485      8.752796
  H       0.168329      4.776271      6.953300
  H       0.083345      4.540309      8.718355
  H       2.003099      1.863538      5.352099
  H       1.233221      3.462719      5.302026
  H       1.014213      1.330393      7.492509
  H       1.687806      2.969612      7.700312
  H      -2.124715      0.250442      8.887276
  H      -0.763372      0.105029      7.759467
  H      -1.836906      2.673405      9.064533
  H      -0.255492      1.912026      9.410333
  C      -3.881018      4.787286      6.451669
  C      -4.953657      3.862925      5.969098
  C      -5.762674      4.143913      4.931845
  C      -6.823774      3.252103      4.461935
  N      -6.936177      2.056304      5.046806
  C      -7.876760      1.212869      4.567180
  N      -8.714810      1.416772      3.565947
  C      -8.635289      2.636617      2.958409
  C      -9.509079      2.920331      1.879691
  C      -9.454532      4.144273      1.247935
  C      -8.529865      5.128730      1.669527
  C      -7.664504      4.877448      2.714303
  C      -7.690006      3.627205      3.382653
  C       0.040636      0.804344      4.034517
  C      -0.553153     -0.467501      4.560424
  C      -1.875485     -0.725068      4.574816
  C      -2.897666      0.119776      3.966002
  N      -2.872180      1.469359      4.129707
  C      -3.740710      2.215631      3.355053
  N      -4.693390      1.757764      2.593247
  C      -4.867723      0.400451      2.545928
  C      -5.959439     -0.129459      1.826975
  C      -6.119462     -1.498201      1.733514
  C      -5.182847     -2.372030      2.330350
  C      -4.104985     -1.875939      3.036488
  C      -3.940924     -0.475759      3.188536
  C      -3.730761      0.352787      6.992757
  C      -4.635135      0.813160      8.102831
  C      -5.911817      0.436612      8.329844
  C      -6.680476     -0.532960      7.556603
  N      -6.035961     -1.265687      6.640922
  C      -6.756454     -2.172765      5.940264
  N      -8.044005     -2.441796      6.046790
  C      -8.736032     -1.702996      6.966511
  C     -10.126033     -1.930671      7.114540
  C     -10.856905     -1.187789      8.016975
  C     -10.228979     -0.191690      8.800285
  C      -8.875302      0.047597      8.679350
  C      -8.092410     -0.703094      7.766371
  H      -3.678588      5.566955      5.675122
  H      -4.254473      5.344097      7.336535
  H      -5.105770      2.932789      6.524439
  H      -5.606532      5.074165      4.382657
  H      -7.938737      0.240592      5.062622
  H     -10.216618      2.146594      1.578953
  H     -10.129769      4.361242      0.418638
  H      -8.502716      6.094049      1.162061
  H      -6.964419      5.652893      3.023832
  H       1.105431      0.664598      3.796582
  H      -0.467578      1.125336      3.110304
  H       0.124311     -1.188794      5.024093
  H      -2.220028     -1.675181      4.986166
  H      -3.608908      3.294112      3.402124
  H      -6.659363      0.565476      1.362631
  H      -6.969700     -1.910943      1.189092
  H      -5.315096     -3.450270      2.232541
  H      -3.389638     -2.564308      3.484610
  H      -3.562127     -0.735852      7.087114
  H      -4.265810      0.470390      6.040170
  H      -4.212460      1.563286      8.778342
  H      -6.422915      0.908289      9.169082
  H      -6.193306     -2.747063      5.197552
  H     -10.586547     -2.698778      6.492156
  H     -11.928242     -1.362774      8.127298
  H     -10.822500      0.393043      9.504479
  H      -8.416057      0.828119      9.284982
  N      -1.743542      4.121782      4.622472
  N      -2.191088      4.996884      3.912700
  H      -1.519654      5.776299      3.733895
92
Coordinates from ORCA-job orca E -6254.681021977962
  N      -2.669318      4.106100      6.830007
  Mo     -1.830128      2.528521      5.763093
  N      -2.465441      1.068891      6.951953
  C      -1.583691      0.774672      8.080592
  C      -1.021346      2.077792      8.633329
  N      -0.437752      2.860837      7.504397
  C      -0.424055      4.324621      7.763122
  C      -1.842669      4.875214      7.743251
  C       0.934060      2.374153      7.160205
  C       1.098661      2.421427      5.648297
  N      -0.097945      1.833689      5.074953
  H      -1.802812      5.944554      7.458263
  H      -2.296579      4.847929      8.754335
  H       0.166664      4.776584      6.955396
  H       0.081313      4.538368      8.720114
  H       2.002800      1.867092      5.350571
  H       1.231711      3.465733      5.302132
  H       1.014170      1.330796      7.490343
  H       1.686688      2.970219      7.700041
  H      -2.124530      0.247168      8.883407
  H      -0.763163      0.103839      7.755385
  H      -1.837873      2.670104      9.063772
  H      -0.256089      1.909051      9.408620
  C      -3.882860      4.786513      6.453382
  C      -4.955327      3.862376      5.969972
  C      -5.764330      4.144113      4.932902
  C      -6.825097      3.252384      4.461817
  N      -6.937397      2.055782      5.045113
  C      -7.877050      1.212361      4.563468
  N      -8.713926      1.416879      3.561386
  C      -8.634330      2.637437      2.955338
  C      -9.506778      2.921844      1.875719
  C      -9.452216      4.146634      1.245583
  C      -8.528816      5.131210      1.669680
  C      -7.664679      4.879201      2.715297
  C      -7.690340      3.628157      3.382064
  C       0.041354      0.806611      4.033111
  C      -0.549958     -0.466185      4.559562
  C      -1.871874     -0.725553      4.574900
  C      -2.895234      0.118022      3.966430
  N      -2.869935      1.467747      4.128624
  C      -3.739231      2.212965      3.353847
  N      -4.692321      1.754003      2.593218
  C      -4.866060      0.396576      2.547079
  C      -5.957636     -0.134409      1.828705
  C      -6.116641     -1.503296      1.735756
  C      -5.179150     -2.376201      2.332593
  C      -4.101532     -1.879041      3.038363
  C      -3.938454     -0.478677      3.189804
  C      -3.731387      0.352471      6.989959
  C      -4.634430      0.811937      8.101518
  C      -5.911162      0.436076      8.329413
  C      -6.681635     -0.531671      7.555700
  N      -6.039118     -1.263163      6.637646
  C      -6.761359     -2.168658      5.936725
  N      -8.048820     -2.437328      6.045212
  C      -8.738811     -1.699707      6.967383
  C     -10.128638     -1.926990      7.117680
  C     -10.857493     -1.185070      8.022532
  C     -10.227653     -0.190455      8.806202
  C      -8.874064      0.048279      8.683233
  C      -8.093267     -0.701363      7.767616
  H      -3.680902      5.567248      5.677786
  H      -4.256305      5.342060      7.339063
  H      -5.107464      2.931861      6.524673
  H      -5.608417      5.074927      4.384561
  H      -7.939725      0.239764      5.058330
  H     -10.213366      2.147978      1.573078
  H     -10.126456      4.364169      0.415622
  H      -8.501675      6.097213      1.163515
  H      -6.965482      5.654672      3.026785
  H       1.106240      0.668564      3.794595
  H      -0.467903      1.126676      3.109139
  H       0.128862     -1.186240      5.023173
  H      -2.215071     -1.675788      4.987105
  H      -3.607643      3.291554      3.399626
  H      -6.658140      0.559843      1.364204
  H      -6.966693     -1.916873      1.191679
  H      -5.310532     -3.454576      2.235096
  H      -3.385509     -2.566701      3.486484
  H      -3.563184     -0.736375      7.082886
  H      -4.267170      0.471415      6.037943
  H      -4.210488      1.560707      8.777732
  H      -6.420916      0.907078      9.169866
  H      -6.199869     -2.741884      5.191931
  H     -10.590634     -2.693974      6.495005
  H     -11.928706     -1.359721      8.134585
  H     -10.819610      0.393588      9.512283
  H      -8.413285      0.827623      9.289244
  N      -1.745302      4.123467      4.622699
  N      -2.193466      4.998540      3.913264
  H      -1.523950      5.780420      3.738053
92
Coordinates from ORCA-job orca E -6254.681021276288
  N      -2.668892      4.106608      6.829354
  Mo     -1.829929      2.528370      5.763101
  N      -2.465747      1.069322      6.952431
  C      -1.584227      0.775396      8.081322
  C      -1.021707      2.078611      8.633594
  N      -0.437715      2.860990      7.504406
  C      -0.423605      4.324875      7.762530
  C      -1.842051      4.875882      7.742294
  C       0.933986      2.373698      7.160594
  C       1.098847      2.420268      5.648693
  N      -0.097923      1.832847      5.075342
  H      -1.801829      5.945075      7.456812
  H      -2.296030      4.849220      8.753364
  H       0.167342      4.776335      6.954690
  H       0.081717      4.538856      8.719494
  H       2.002790      1.865400      5.351361
  H       1.232440      3.464372      5.302131
  H       1.013701      1.330458      7.491194
  H       1.686743      2.969739      7.700275
  H      -2.125285      0.248309      8.884264
  H      -0.763764      0.104295      7.756511
  H      -1.838168      2.671325      9.063603
  H      -0.256630      1.910032      9.409096
  C      -3.882108      4.787328      6.452321
  C      -4.954851      3.863497      5.968981
  C      -5.764036      4.145668      4.932180
  C      -6.825058      3.254250      4.461138
  N      -6.937560      2.057674      5.044420
  C      -7.877463      1.214514      4.562876
  N      -8.714244      1.419120      3.560731
  C      -8.634471      2.639663      2.954705
  C      -9.506932      2.924250      1.875140
  C      -9.452187      4.149033      1.245016
  C      -8.528575      5.133428      1.669054
  C      -7.664415      4.881252      2.714614
  C      -7.690274      3.630207      3.381402
  C       0.040995      0.805464      4.033808
  C      -0.551272     -0.466712      4.560623
  C      -1.873366     -0.725279      4.575796
  C      -2.896267      0.118479      3.966755
  N      -2.871006      1.468229      4.128851
  C      -3.739871      2.213415      3.353548
  N      -4.692786      1.754450      2.592697
  C      -4.866501      0.397027      2.546544
  C      -5.957847     -0.133984      1.827838
  C      -6.116840     -1.502876      1.734909
  C      -5.179571     -2.375760      2.332123
  C      -4.102181     -1.878571      3.038217
  C      -3.939162     -0.478205      3.189677
  C      -3.731637      0.352795      6.990328
  C      -4.635065      0.812365      8.101532
  C      -5.911585      0.435795      8.329566
  C      -6.681316     -0.533132      7.556547
  N      -6.038152     -1.265238      6.639426
  C      -6.759691     -2.171893      5.939280
  N      -8.047002     -2.441271      6.047805
  C      -8.737632     -1.703137      6.969087
  C     -10.127341     -1.931142      7.119353
  C     -10.856833     -1.188763      8.023312
  C     -10.227768     -0.192945      8.806079
  C      -8.874305      0.046518      8.683122
  C      -8.092867     -0.703561      7.768414
  H      -3.679720      5.567764      5.676538
  H      -4.255484      5.343300      7.337765
  H      -5.107014      2.932890      6.523549
  H      -5.608015      5.076521      4.383974
  H      -7.939922      0.241751      5.057342
  H     -10.213669      2.150509      1.572526
  H     -10.126420      4.366689      0.415082
  H      -8.501273      6.099425      1.162885
  H      -6.965067      5.656597      3.026042
  H       1.105841      0.666695      3.795526
  H      -0.467929      1.125567      3.109674
  H       0.127000     -1.187057      5.024587
  H      -2.217095     -1.675292      4.988063
  H      -3.608577      3.292011      3.399667
  H      -6.658194      0.560254      1.363076
  H      -6.966723     -1.916469      1.190580
  H      -5.310946     -3.454139      2.234668
  H      -3.386342     -2.566222      3.486655
  H      -3.563269     -0.735986      7.083650
  H      -4.267222      0.471326      6.038152
  H      -4.211617      1.561732      8.777396
  H      -6.421703      0.907002      9.169679
  H      -6.197682     -2.745590      5.195247
  H     -10.588730     -2.699056      6.497376
  H     -11.927956     -1.363977      8.135347
  H     -10.820221      0.391435      9.511466
  H      -8.414141      0.826779      9.288416
  N      -1.744741      4.122855      4.622151
  N      -2.192796      4.997603      3.912238
  H      -1.523136      5.779245      3.736527
