89
Coordinates from ORCA-job orca E -6724.076174225069
  N      -3.588059      0.278792      4.753129
  Mo     -3.720432      2.385639      4.578805
  N      -5.063042      2.576509      6.211391
  C      -4.394221      3.027715      7.411886
  C      -3.087945      2.248149      7.632554
  N      -2.288002      2.071101      6.397248
  C      -1.781221      0.695166      6.314816
  C      -2.926384     -0.247052      5.931189
  C      -1.186335      3.053077      6.347964
  C      -1.771700      4.438298      6.006949
  N      -2.863329      4.110781      5.139127
  H      -2.521514     -1.250360      5.745999
  H      -3.659981     -0.330528      6.746108
  H      -1.027235      0.652471      5.522388
  H      -1.321227      0.374391      7.258110
  H      -2.114569      4.977053      6.900907
  H      -1.027049      5.067438      5.502986
  H      -0.629298      3.076662      7.292391
  H      -0.505487      2.758647      5.543264
  H      -5.031491      2.898823      8.298187
  H      -4.196294      4.105866      7.313922
  H      -3.356776      1.264954      8.024108
  H      -2.496043      2.758829      8.399949
  C      -4.247470      4.741648     -1.120267
  C      -4.418271      3.745660     -0.022438
  O      -4.303038      4.037597      1.167936
  C      -4.762014      2.352397     -0.387552
  C      -5.396973      1.975619     -1.575153
  C      -5.780156      0.659813     -1.755243
  C      -5.547613     -0.275906     -0.754820
  F      -5.999288     -1.524897     -0.941637
  C      -4.896178      0.067565      0.427126
  C      -4.647264     -0.864271      1.573735
  O      -4.696938     -2.083030      1.509365
  N      -4.391071     -0.113902      2.680005
  C      -3.866918     -0.564400      3.791580
  C      -4.489720      1.387074      0.573618
  C      -7.733799     10.260799     -0.422197
  C      -7.267763      8.918875      0.045159
  O      -7.475516      7.894693     -0.576015
  C      -6.510487      8.869504      1.335703
  C      -6.028972      9.998576      1.999741
  C      -5.325482      9.863532      3.183841
  C      -5.083900      8.601841      3.699560
  F      -4.419772      8.506230      4.867115
  C      -5.547454      7.452231      3.060654
  C      -5.294785      6.079959      3.545009
  O      -6.086579      5.151166      3.335806
  N      -4.118623      5.926017      4.227773
  C      -3.778441      4.703033      4.476618
  C      -6.271261      7.615032      1.885599
  C     -13.789886     -0.758606      4.175085
  C     -12.752158     -0.052959      4.990086
  O     -12.952225      0.337038      6.119866
  C     -11.412684      0.163532      4.347143
  C     -11.008395     -0.472213      3.174719
  C      -9.751285     -0.221870      2.653929
  C      -8.899418      0.650169      3.307138
  F      -7.679178      0.881552      2.730773
  C      -9.260956      1.302693      4.480306
  C      -8.416818      2.249173      5.272751
  O      -8.941749      3.161021      5.908322
  N      -7.077609      2.024886      5.236961
  C      -6.357289      2.509381      6.233320
  C     -10.535695      1.041494      4.974488
  H      -5.225884      4.985774     -1.533378
  H      -3.801353      5.652580     -0.729852
  H      -3.635808      4.325788     -1.916312
  H      -5.615835      2.700836     -2.341640
  H      -6.280882      0.343546     -2.656605
  H      -3.609860     -1.629319      3.906176
  H      -3.946399      1.658019      1.463774
  H      -8.301775     10.755660      0.361160
  H      -6.872211     10.878250     -0.667358
  H      -8.349903     10.140982     -1.309209
  H      -6.196343     10.985485      1.601247
  H      -4.956673     10.725557      3.716953
  H      -4.456833      3.888712      4.005913
  H      -6.648665      6.732740      1.387928
  H     -14.738561     -0.736622      4.704319
  H     -13.490592     -1.794095      4.026464
  H     -13.893672     -0.285460      3.202412
  H     -11.658033     -1.161912      2.662258
  H      -9.413447     -0.693691      1.744290
  H      -6.892378      2.808629      7.150022
  H     -10.848562      1.544218      5.878895
  N      -2.283084      2.206650      3.017110
  N      -1.438220      2.101441      2.099155
  H      -0.510309      1.864752      2.467442
89
Coordinates from ORCA-job orca E -6724.110979785720
  N      -3.503901      0.256218      4.844562
  Mo     -3.640279      2.357461      4.679985
  N      -4.986149      2.539962      6.304057
  C      -4.330552      2.988918      7.520939
  C      -3.034996      2.205344      7.741725
  N      -2.223711      2.038170      6.497525
  C      -1.708353      0.653736      6.405992
  C      -2.846129     -0.286750      6.021874
  C      -1.120866      3.031040      6.451907
  C      -1.706866      4.416518      6.122062
  N      -2.794380      4.101059      5.247851
  H      -2.439011     -1.290115      5.828484
  H      -3.577158     -0.377788      6.842354
  H      -0.951421      0.623139      5.612347
  H      -1.244429      0.334138      7.352055
  H      -2.055866      4.948912      7.020763
  H      -0.959456      5.051064      5.623848
  H      -0.565681      3.045563      7.400544
  H      -0.438101      2.738724      5.645396
  H      -4.976902      2.853058      8.401654
  H      -4.123591      4.068703      7.439409
  H      -3.302496      1.213458      8.120799
  H      -2.440303      2.707791      8.516938
  C      -4.706813      4.781676     -1.349160
  C      -4.735451      3.835721     -0.183585
  O      -4.541364      4.217499      0.971311
  C      -5.025824      2.397492     -0.447098
  C      -5.713954      1.929802     -1.576312
  C      -6.035174      0.583494     -1.677301
  C      -5.684292     -0.293414     -0.652944
  F      -6.075632     -1.575657     -0.766360
  C      -4.981218      0.131574      0.479991
  C      -4.623791     -0.773713      1.639653
  O      -4.637096     -2.003079      1.569314
  N      -4.349463     -0.039309      2.766862
  C      -3.794155     -0.550278      3.842154
  C      -4.644966      1.486499      0.540199
  C      -7.667312     10.140372     -0.512165
  C      -7.193523      8.810001      0.007935
  O      -7.387101      7.765414     -0.598495
  C      -6.456629      8.801212      1.316268
  C      -5.999124      9.962662      1.952899
  C      -5.309593      9.878420      3.155675
  C      -5.059359      8.633321      3.718842
  F      -4.413337      8.599641      4.901447
  C      -5.499302      7.447682      3.111229
  C      -5.245814      6.079281      3.636163
  O      -6.040725      5.155914      3.420553
  N      -4.058713      5.927773      4.334183
  C      -3.711265      4.702126      4.582886
  C      -6.209235      7.564193      1.915282
  C     -13.706817     -0.744978      3.944846
  C     -12.676215     -0.087182      4.824517
  O     -12.902426      0.205380      5.989083
  C     -11.333766      0.203228      4.212778
  C     -10.917936     -0.332395      2.986876
  C      -9.659015     -0.026313      2.487066
  C      -8.816947      0.802620      3.215917
  F      -7.612484      1.098450      2.663698
  C      -9.185488      1.356094      4.443589
  C      -8.341107      2.249280      5.305788
  O      -8.885423      3.109558      6.009992
  N      -6.990947      2.024271      5.264154
  C      -6.297441      2.467342      6.298246
  C     -10.463425      1.041629      4.914008
  H      -5.733378      4.952549     -1.699891
  H      -4.283228      5.741207     -1.041404
  H      -4.132405      4.355311     -2.178113
  H      -6.021328      2.611814     -2.364960
  H      -6.577061      0.196399     -2.536760
  H      -3.542959     -1.624327      3.912075
  H      -4.070029      1.832299      1.386651
  H      -8.258929     10.660705      0.248860
  H      -6.802945     10.767700     -0.761824
  H      -8.268881      9.987227     -1.411673
  H      -6.175054     10.941490      1.515206
  H      -4.958458     10.769990      3.669185
  H      -4.398257      3.884031      4.096263
  H      -6.569256      6.655706      1.437653
  H     -14.664023     -0.781105      4.471416
  H     -13.390803     -1.768692      3.709702
  H     -13.816853     -0.196071      3.003658
  H     -11.565731     -0.990120      2.413958
  H      -9.312646     -0.419732      1.534470
  H      -6.848891      2.752408      7.212879
  H     -10.784789      1.468956      5.861023
  N      -2.239472      2.207221      3.196507
  N      -1.405848      2.117549      2.307618
  H      -0.462525      1.884546      2.664495
89
Coordinates from ORCA-job orca E -6724.135250152932
  N      -3.489840      0.201967      4.901714
  Mo     -3.621135      2.292492      4.717478
  N      -4.937471      2.497264      6.358843
  C      -4.270774      2.953572      7.570526
  C      -2.984312      2.161503      7.775575
  N      -2.189401      1.982371      6.510303
  C      -1.678601      0.585706      6.420869
  C      -2.823673     -0.351689      6.067780
  C      -1.079800      2.975757      6.436016
  C      -1.660618      4.362131      6.108641
  N      -2.764392      4.059479      5.251602
  H      -2.426028     -1.359689      5.870223
  H      -3.540031     -0.436897      6.903354
  H      -0.934166      0.552755      5.613966
  H      -1.196315      0.277508      7.363699
  H      -1.992772      4.901982      7.011193
  H      -0.913691      4.987756      5.595497
  H      -0.510157      2.989207      7.377599
  H      -0.412691      2.669058      5.620516
  H      -4.909605      2.827047      8.459463
  H      -4.052482      4.031663      7.485266
  H      -3.246537      1.168350      8.159302
  H      -2.367751      2.661103      8.538002
  C      -4.635258      4.943134     -1.299801
  C      -4.660120      3.999535     -0.122878
  O      -4.415490      4.392231      1.016740
  C      -5.005564      2.563898     -0.369088
  C      -5.730166      2.122733     -1.489511
  C      -6.100654      0.784997     -1.595051
  C      -5.758849     -0.109790     -0.580939
  F      -6.195210     -1.379867     -0.703258
  C      -5.023256      0.283515      0.548939
  C      -4.681042     -0.650314      1.689557
  O      -4.729582     -1.883353      1.585891
  N      -4.369320      0.042809      2.839662
  C      -3.814428     -0.559052      3.870192
  C      -4.644050      1.631331      0.610534
  C      -7.767259      9.901829     -0.640877
  C      -7.270491      8.593769     -0.069267
  O      -7.465096      7.525024     -0.643142
  C      -6.519905      8.638532      1.230524
  C      -6.070092      9.835262      1.813981
  C      -5.362476      9.812304      3.012727
  C      -5.088769      8.591288      3.624177
  F      -4.426043      8.621562      4.798836
  C      -5.520420      7.370937      3.073722
  C      -5.248037      6.018249      3.645113
  O      -6.044637      5.093762      3.463729
  N      -4.039932      5.890936      4.335387
  C      -3.688939      4.666674      4.594553
  C      -6.247736      7.428320      1.879963
  C     -13.682425     -0.717941      3.861488
  C     -12.645261     -0.110307      4.780166
  O     -12.877804      0.088977      5.970441
  C     -11.312891      0.243932      4.186425
  C     -10.906303     -0.196187      2.914253
  C      -9.655170      0.158553      2.419437
  C      -8.810438      0.941950      3.201601
  F      -7.628256      1.295311      2.661391
  C      -9.166939      1.399782      4.476509
  C      -8.306273      2.237639      5.381606
  O      -8.851317      3.051913      6.146499
  N      -6.948109      2.012596      5.305906
  C      -6.261431      2.428432      6.354705
  C     -10.438837      1.039515      4.939661
  H      -5.668357      5.150184     -1.624544
  H      -4.170267      5.891189     -1.006805
  H      -4.099457      4.497341     -2.150107
  H      -6.026540      2.822057     -2.273233
  H      -6.671534      0.419460     -2.450266
  H      -3.592380     -1.642385      3.886298
  H      -4.045796      1.957775      1.455822
  H      -8.360013     10.452132      0.104513
  H      -6.911996     10.534612     -0.925927
  H      -8.376948      9.704103     -1.529756
  H      -6.266021     10.796015      1.335581
  H      -5.015502     10.732155      3.486095
  H      -4.400937      3.846068      4.116003
  H      -6.600866      6.493074      1.443603
  H     -14.635729     -0.805386      4.395388
  H     -13.358100     -1.721528      3.543887
  H     -13.812301     -0.103901      2.958692
  H     -11.559837     -0.817980      2.300658
  H      -9.317292     -0.158971      1.431661
  H      -6.805698      2.711647      7.275072
  H     -10.752574      1.393614      5.922485
  N      -2.316826      2.140543      3.296900
  N      -1.513976      2.047273      2.406853
  H      -0.548543      1.814782      2.713247
89
Coordinates from ORCA-job orca E -6724.150139349620
  N      -3.459696      0.162143      4.969075
  Mo     -3.588927      2.241393      4.760482
  N      -4.885452      2.463668      6.420892
  C      -4.212448      2.925284      7.626573
  C      -2.930313      2.128770      7.816778
  N      -2.149957      1.943812      6.534841
  C      -1.636482      0.540876      6.449658
  C      -2.786233     -0.397691      6.123222
  C      -1.039385      2.940187      6.437825
  C      -1.619040      4.326026      6.113231
  N      -2.733673      4.034595      5.265644
  H      -2.397163     -1.409334      5.923296
  H      -3.488473     -0.476309      6.971488
  H      -0.902252      0.508374      5.633093
  H      -1.138367      0.248060      7.389659
  H      -1.939736      4.869325      7.018675
  H      -0.872335      4.945751      5.591590
  H      -0.459410      2.953129      7.373559
  H      -0.383857      2.623256      5.616361
  H      -4.844431      2.804120      8.521962
  H      -3.987302      4.002176      7.539269
  H      -3.184142      1.133520      8.201765
  H      -2.294186      2.624732      8.566331
  C      -4.778324      5.051268     -1.253228
  C      -4.734308      4.119561     -0.062650
  O      -4.385858      4.523982      1.043472
  C      -5.134782      2.689566     -0.261271
  C      -5.936146      2.260812     -1.333597
  C      -6.344945      0.931326     -1.411962
  C      -5.960639      0.033053     -0.416551
  F      -6.430822     -1.228155     -0.513657
  C      -5.153262      0.412260      0.671055
  C      -4.769769     -0.533588      1.783992
  O      -4.846183     -1.765105      1.663722
  N      -4.396716      0.125869      2.940841
  C      -3.820295     -0.552765      3.916777
  C      -4.745045      1.753078      0.704149
  C      -7.769348      9.691862     -0.769039
  C      -7.270289      8.406570     -0.142620
  O      -7.470908      7.318216     -0.680110
  C      -6.518773      8.497307      1.150604
  C      -6.068523      9.718961      1.683443
  C      -5.354587      9.746368      2.879064
  C      -5.077777      8.549142      3.537164
  F      -4.408008      8.628679      4.706054
  C      -5.510550      7.306397      3.041263
  C      -5.237686      5.972377      3.661855
  O      -6.039610      5.049854      3.515216
  N      -4.016560      5.866443      4.345358
  C      -3.661663      4.644563      4.613815
  C      -6.243026      7.314396      1.848450
  C     -13.558849     -0.744491      3.651146
  C     -12.533698     -0.199110      4.625714
  O     -12.775489     -0.138525      5.831634
  C     -11.220946      0.263332      4.076642
  C     -10.811401     -0.023540      2.760246
  C      -9.577546      0.423153      2.296945
  C      -8.750565      1.145884      3.156316
  F      -7.594341      1.603827      2.651840
  C      -9.109801      1.449429      4.478549
  C      -8.258170      2.215448      5.453350
  O      -8.819489      2.943058      6.291387
  N      -6.891927      2.017010      5.350978
  C      -6.214174      2.396734      6.419338
  C     -10.365980      1.002299      4.907595
  H      -5.828204      5.286971     -1.499783
  H      -4.265213      5.988221     -1.006135
  H      -4.324633      4.585769     -2.141653
  H      -6.259133      2.964784     -2.104027
  H      -6.974194      0.575075     -2.230340
  H      -3.630593     -1.640236      3.882762
  H      -4.096609      2.073756      1.514884
  H      -8.362328     10.276584     -0.048399
  H      -6.916318     10.316920     -1.082143
  H      -8.379835      9.454983     -1.648499
  H      -6.268334     10.659726      1.166105
  H      -5.005368     10.685008      3.314294
  H      -4.392108      3.823065      4.139855
  H      -6.595801      6.361310      1.451202
  H     -14.503898     -0.921146      4.178820
  H     -13.204560     -1.697840      3.224532
  H     -13.719643     -0.045876      2.815581
  H     -11.452944     -0.596702      2.087597
  H      -9.239996      0.227551      1.276953
  H      -6.752123      2.668852      7.346219
  H     -10.682792      1.238073      5.925280
  N      -2.355040      2.096635      3.414209
  N      -1.555620      2.006123      2.514778
  H      -0.578685      1.778416      2.779397
89
Coordinates from ORCA-job orca E -6724.159474784919
  N      -3.473306      0.093011      5.062640
  Mo     -3.590158      2.155220      4.775656
  N      -4.836392      2.444270      6.478120
  C      -4.128895      2.931442      7.651701
  C      -2.849466      2.126949      7.818189
  N      -2.112626      1.903299      6.511200
  C      -1.603279      0.492222      6.455348
  C      -2.770172     -0.449160      6.202168
  C      -1.000588      2.892652      6.345743
  C      -1.579991      4.273299      6.004054
  N      -2.721530      3.977746      5.192529
  H      -2.401891     -1.471566      6.016827
  H      -3.439337     -0.493247      7.078918
  H      -0.896965      0.434575      5.615989
  H      -1.071905      0.236991      7.387922
  H      -1.869729      4.841320      6.904932
  H      -0.841379      4.872003      5.447311
  H      -0.390891      2.924109      7.262050
  H      -0.375184      2.543988      5.513583
  H      -4.734849      2.838764      8.568738
  H      -3.893316      4.003386      7.533378
  H      -3.093863      1.140845      8.231361
  H      -2.175270      2.630335      8.528697
  C      -4.710044      5.205067     -0.970376
  C      -4.634542      4.238767      0.191890
  O      -4.115801      4.571176      1.254289
  C      -5.208162      2.866221      0.017824
  C      -6.135994      2.548281     -0.988651
  C      -6.680883      1.267801     -1.058518
  C      -6.301805      0.307852     -0.120639
  F      -6.896521     -0.900321     -0.208678
  C      -5.378579      0.579040      0.905874
  C      -4.994769     -0.425303      1.958957
  O      -5.157977     -1.643499      1.807918
  N      -4.502317      0.166257      3.110897
  C      -3.906451     -0.589985      4.021262
  C      -4.844605      1.873548      0.933538
  C      -7.867388      9.447809     -0.918352
  C      -7.369204      8.183918     -0.247315
  O      -7.607215      7.078396     -0.732140
  C      -6.578790      8.316048      1.015446
  C      -6.097257      9.554273      1.478975
  C      -5.345315      9.624933      2.648524
  C      -5.064772      8.453360      3.349917
  F      -4.357208      8.574528      4.492964
  C      -5.527983      7.196761      2.925805
  C      -5.256103      5.886580      3.599041
  O      -6.076108      4.973266      3.519596
  N      -4.014796      5.795784      4.251598
  C      -3.660400      4.579706      4.549198
  C      -6.296609      7.161802      1.756625
  C     -13.343223     -0.827138      3.342606
  C     -12.349030     -0.349411      4.384167
  O     -12.594637     -0.466756      5.584948
  C     -11.072775      0.264663      3.912265
  C     -10.655747      0.188844      2.569376
  C      -9.456326      0.771450      2.172277
  C      -8.668491      1.417959      3.124907
  F      -7.554952      2.027854      2.689224
  C      -9.035388      1.506834      4.477966
  C      -8.218690      2.183250      5.543887
  O      -8.810890      2.786832      6.454241
  N      -6.845536      2.037452      5.424350
  C      -6.164588      2.388358      6.501529
  C     -10.259294      0.932595      4.838918
  H      -5.746874      5.564925     -1.088729
  H      -4.069377      6.070737     -0.765054
  H      -4.415874      4.722980     -1.915483
  H      -6.446222      3.300958     -1.716974
  H      -7.408091      0.996841     -1.826636
  H      -3.774784     -1.682282      3.949151
  H      -4.109096      2.113124      1.697648
  H      -8.429173     10.077510     -0.210460
  H      -7.016652     10.046265     -1.285687
  H      -8.507353      9.178956     -1.766963
  H      -6.302525     10.473539      0.926448
  H      -4.970246     10.576195      3.031366
  H      -4.419391      3.752508      4.115701
  H      -6.672790      6.197378      1.413047
  H     -14.270677     -1.132575      3.841526
  H     -12.932487     -1.690418      2.792281
  H     -13.555341     -0.038282      2.604162
  H     -11.267833     -0.323447      1.824250
  H      -9.117301      0.744171      1.134454
  H      -6.686178      2.662692      7.436506
  H     -10.583252      1.004953      5.878934
  N      -2.408541      1.974291      3.446738
  N      -1.623796      1.861984      2.524785
  H      -0.642004      1.638382      2.755855
89
Coordinates from ORCA-job orca E -6724.165725941002
  N      -3.497370      0.040831      5.162790
  Mo     -3.603547      2.080515      4.778115
  N      -4.812760      2.444768      6.512347
  C      -4.079920      2.966177      7.651063
  C      -2.802121      2.157234      7.809308
  N      -2.102037      1.887093      6.488277
  C      -1.590805      0.472196      6.475637
  C      -2.769467     -0.473805      6.293181
  C      -0.992567      2.867756      6.259350
  C      -1.573933      4.238426      5.889294
  N      -2.733032      3.931841      5.104384
  H      -2.420216     -1.507113      6.134086
  H      -3.410320     -0.475815      7.191352
  H      -0.906761      0.384046      5.621182
  H      -1.033001      0.262403      7.403349
  H      -1.841887      4.834437      6.778594
  H      -0.840921      4.814662      5.302550
  H      -0.361195      2.924149      7.159591
  H      -0.389306      2.485816      5.425673
  H      -4.664056      2.906874      8.585142
  H      -3.838457      4.031820      7.494065
  H      -3.038519      1.184376      8.255650
  H      -2.096748      2.672257      8.479670
  C      -4.740450      5.227690     -0.823167
  C      -4.625638      4.257297      0.330297
  O      -3.956923      4.532164      1.323845
  C      -5.345490      2.951258      0.237023
  C      -6.386037      2.715727     -0.676304
  C      -7.044583      1.489062     -0.682671
  C      -6.662334      0.501190      0.223293
  F      -7.358643     -0.653967      0.196605
  C      -5.634473      0.696502      1.162347
  C      -5.238565     -0.333790      2.176564
  O      -5.480821     -1.535982      2.032731
  N      -4.618302      0.204022      3.295141
  C      -4.002081     -0.615788      4.143181
  C      -4.995270      1.938782      1.131813
  C      -7.852942      9.456788     -1.000270
  C      -7.380463      8.182648     -0.332219
  O      -7.665440      7.085048     -0.808386
  C      -6.561239      8.293053      0.910360
  C      -6.035019      9.518704      1.356985
  C      -5.257711      9.572498      2.508917
  C      -4.998778      8.396352      3.209921
  F      -4.265120      8.500426      4.337797
  C      -5.504873      7.153046      2.803514
  C      -5.259266      5.841485      3.485692
  O      -6.103667      4.949942      3.427868
  N      -4.017210      5.735118      4.128389
  C      -3.675008      4.522992      4.458501
  C      -6.297368      7.135199      1.651142
  C     -13.074590     -1.017883      3.047456
  C     -12.120148     -0.579399      4.141503
  O     -12.354602     -0.852266      5.317322
  C     -10.901501      0.185981      3.754477
  C     -10.488108      0.306191      2.414867
  C      -9.342961      1.026394      2.094044
  C      -8.602804      1.613931      3.119269
  F      -7.548472      2.369324      2.764884
  C      -8.966678      1.504860      4.471479
  C      -8.195211      2.113348      5.608374
  O      -8.821124      2.587359      6.568385
  N      -6.818241      2.044851      5.477462
  C      -6.136768      2.392670      6.556263
  C     -10.138713      0.799917      4.756947
  H      -5.743089      5.689551     -0.824464
  H      -3.997128      6.023168     -0.698058
  H      -4.605939      4.724097     -1.791640
  H      -6.691559      3.489821     -1.382010
  H      -7.859224      1.280338     -1.377271
  H      -3.936315     -1.709703      4.047554
  H      -4.179827      2.122078      1.826283
  H      -8.379352     10.108927     -0.287033
  H      -6.994144     10.027965     -1.388658
  H      -8.517667      9.201311     -1.832673
  H      -6.226120     10.439819      0.804857
  H      -4.847445     10.512530      2.879909
  H      -4.455512      3.690419      4.062591
  H      -6.711608      6.182232      1.322648
  H     -13.969623     -1.453007      3.505585
  H     -12.597542     -1.775467      2.404699
  H     -13.355793     -0.173953      2.399758
  H     -11.062974     -0.159149      1.613236
  H      -9.012383      1.153684      1.062428
  H      -6.647299      2.669653      7.495747
  H     -10.461183      0.720417      5.796196
  N      -2.424635      1.856669      3.461765
  N      -1.637649      1.719565      2.532108
  H      -0.657418      1.504028      2.760203
89
Coordinates from ORCA-job orca E -6724.172143102634
  N      -3.544563      0.008738      5.136846
  Mo     -3.666608      2.028721      4.703498
  N      -4.906333      2.400783      6.448408
  C      -4.190551      2.949010      7.578265
  C      -2.906394      2.154364      7.750495
  N      -2.199581      1.877781      6.435120
  C      -1.662974      0.469407      6.450464
  C      -2.829543     -0.497227      6.270432
  C      -1.103586      2.872497      6.206128
  C      -1.698354      4.231249      5.823764
  N      -2.841724      3.916729      5.015172
  H      -2.474724     -1.530074      6.123862
  H      -3.477214     -0.492265      7.162736
  H      -0.969353      0.383398      5.604502
  H      -1.108676      0.293715      7.386022
  H      -1.985331      4.827309      6.706533
  H      -0.959771      4.811672      5.248847
  H      -0.483768      2.941452      7.113223
  H      -0.486434      2.489114      5.383915
  H      -4.776770      2.890873      8.511293
  H      -3.961666      4.015720      7.411042
  H      -3.132439      1.182540      8.201973
  H      -2.197418      2.676178      8.410769
  C      -4.376342      5.354265     -0.821752
  C      -4.361208      4.385199      0.334317
  O      -3.734039      4.627119      1.364455
  C      -5.128105      3.116818      0.206754
  C      -6.113799      2.915528     -0.770591
  C      -6.812378      1.714918     -0.814472
  C      -6.520747      0.720540      0.115493
  F      -7.241930     -0.415910      0.041355
  C      -5.553700      0.888148      1.118647
  C      -5.249362     -0.156158      2.137704
  O      -5.490907     -1.346758      1.952689
  N      -4.636064      0.315805      3.293092
  C      -4.061350     -0.588090      4.095915
  C      -4.875651      2.104346      1.128493
  C      -7.627680      9.704982     -1.114625
  C      -7.211138      8.397811     -0.479077
  O      -7.502542      7.329038     -1.010784
  C      -6.442029      8.436998      0.794382
  C      -5.908778      9.630704      1.310206
  C      -5.177524      9.619470      2.490317
  C      -4.973404      8.410663      3.150671
  F      -4.283529      8.449802      4.309188
  C      -5.487344      7.198654      2.676189
  C      -5.297897      5.859136      3.321566
  O      -6.151098      4.985021      3.194257
  N      -4.094130      5.717267      4.010847
  C      -3.768884      4.501922      4.349116
  C      -6.232781      7.246087      1.496125
  C     -13.198143     -1.409060      3.484521
  C     -12.184108     -0.925469      4.501037
  O     -12.313141     -1.212876      5.686424
  C     -11.040313     -0.100271      4.028838
  C     -10.744376      0.054338      2.664990
  C      -9.664669      0.829297      2.263312
  C      -8.869569      1.439973      3.230233
  F      -7.873995      2.242582      2.803343
  C      -9.120616      1.300562      4.602905
  C      -8.299251      1.939959      5.684848
  O      -8.879468      2.363903      6.691147
  N      -6.933285      1.940488      5.462065
  C      -6.223857      2.323956      6.511685
  C     -10.228944      0.539501      4.972181
  H      -5.356197      5.858256     -0.876722
  H      -3.606588      6.114915     -0.655372
  H      -4.212633      4.846049     -1.780832
  H      -6.343043      3.694633     -1.496089
  H      -7.585766      1.529199     -1.557923
  H      -4.034561     -1.672500      3.935488
  H      -4.103623      2.271853      1.873132
  H      -8.166990     10.342855     -0.400976
  H      -6.744597     10.271360     -1.445911
  H      -8.262377      9.494180     -1.980291
  H      -6.059075     10.575295      0.790361
  H      -4.762496     10.531473      2.916027
  H      -4.544883      3.665789      3.937863
  H      -6.656842      6.319050      1.115272
  H     -14.027710     -1.889074      4.011959
  H     -12.738813     -2.138321      2.800643
  H     -13.573755     -0.582709      2.865469
  H     -11.360408     -0.428558      1.908520
  H      -9.428723      0.981597      1.213133
  H      -6.713738      2.590549      7.464018
  H     -10.463427      0.436291      6.031383
  N      -2.425613      1.818887      3.431549
  N      -1.596151      1.698495      2.518146
  H      -0.624147      1.507233      2.779884
89
Coordinates from ORCA-job orca E -6724.174021942676
  N      -3.491868      0.065089      5.121676
  Mo     -3.623468      2.085406      4.715942
  N      -4.945306      2.386742      6.434097
  C      -4.277607      2.918866      7.598846
  C      -2.983821      2.143488      7.797001
  N      -2.229348      1.919103      6.501181
  C      -1.655511      0.525811      6.499179
  C      -2.796821     -0.460197      6.255176
  C      -1.150159      2.944228      6.344177
  C      -1.763435      4.299068      5.985911
  N      -2.863817      3.990608      5.115613
  H      -2.424211     -1.483814      6.092130
  H      -3.469217     -0.486492      7.127870
  H      -0.932574      0.478194      5.675639
  H      -1.128566      0.343389      7.448227
  H      -2.100213      4.856571      6.875412
  H      -1.014309      4.915944      5.465258
  H      -0.565896      2.997359      7.275340
  H      -0.493873      2.601947      5.534873
  H      -4.892657      2.822470      8.509614
  H      -4.066606      3.993930      7.468045
  H      -3.208108      1.155896      8.212374
  H      -2.303641      2.655881      8.493167
  C      -4.795544      5.113610     -1.420814
  C      -4.654816      4.290840     -0.166029
  O      -3.975150      4.676149      0.783268
  C      -5.363560      2.988113     -0.093763
  C      -6.385388      2.637595     -0.986884
  C      -7.024571      1.412898     -0.861926
  C      -6.634266      0.541607      0.148332
  F      -7.292367     -0.630620      0.232001
  C      -5.628952      0.858820      1.074059
  C      -5.231421     -0.088622      2.149332
  O      -5.436699     -1.293195      2.042842
  N      -4.596694      0.432843      3.277586
  C      -4.005147     -0.490716      4.058601
  C      -5.013804      2.099051      0.922914
  C      -7.142950     10.041703     -1.079314
  C      -6.763623      8.711468     -0.472817
  O      -6.960392      7.667780     -1.090030
  C      -6.143006      8.692593      0.878264
  C      -5.700593      9.861378      1.519905
  C      -5.099646      9.789156      2.768869
  C      -4.934410      8.545438      3.372402
  F      -4.370568      8.524541      4.597357
  C      -5.363986      7.357043      2.772028
  C      -5.209264      5.981944      3.346385
  O      -6.012984      5.096237      3.060887
  N      -4.076385      5.814648      4.124302
  C      -3.765111      4.587992      4.428614
  C      -5.981076      7.466003      1.526104
  C     -13.174149     -1.655077      3.619646
  C     -12.146764     -1.134927      4.601792
  O     -12.227039     -1.421403      5.790454
  C     -11.046784     -0.273310      4.091278
  C     -10.803705     -0.104891      2.720419
  C      -9.762331      0.702868      2.286299
  C      -8.952422      1.334757      3.225567
  F      -7.988247      2.160413      2.766881
  C      -9.153328      1.185138      4.603492
  C      -8.324849      1.843922      5.669325
  O      -8.897673      2.241997      6.689487
  N      -6.965127      1.889277      5.420307
  C      -6.260062      2.283959      6.470011
  C     -10.223294      0.388706      5.006950
  H      -5.800849      5.561101     -1.468851
  H      -4.058082      5.921280     -1.397103
  H      -4.666443      4.503573     -2.322460
  H      -6.688235      3.320181     -1.777587
  H      -7.823601      1.112186     -1.535547
  H      -3.995767     -1.568137      3.864760
  H      -4.212080      2.386331      1.597728
  H      -7.777046     10.625254     -0.399801
  H      -6.246198     10.645456     -1.276202
  H      -7.668836      9.865151     -2.021102
  H      -5.818313     10.832188      1.044735
  H      -4.755964     10.678896      3.291307
  H      -4.509255      3.760918      3.952530
  H      -6.339164      6.557490      1.047035
  H     -13.968054     -2.161067      4.175031
  H     -12.712601     -2.368995      2.923275
  H     -13.597443     -0.845192      3.012021
  H     -11.429522     -0.603744      1.984413
  H      -9.568510      0.862967      1.230509
  H      -6.762827      2.520221      7.423460
  H     -10.418434      0.275919      6.072199
  N      -2.293173      1.942431      3.507287
  N      -1.410585      1.873793      2.639221
  H      -0.453844      1.693275      2.962061
89
Coordinates from ORCA-job orca E -6724.182331348894
  N      -3.528323     -0.003528      5.155507
  Mo     -3.640392      1.997342      4.665600
  N      -4.944106      2.359721      6.391671
  C      -4.250855      2.922579      7.531587
  C      -2.959784      2.144446      7.738523
  N      -2.227979      1.877889      6.436873
  C      -1.653022      0.482209      6.468172
  C      -2.802554     -0.506868      6.279811
  C      -1.148548      2.896968      6.232045
  C      -1.767634      4.244001      5.852711
  N      -2.878999      3.917209      5.002588
  H      -2.444577     -1.538871      6.136896
  H      -3.451340     -0.499480      7.171236
  H      -0.947438      0.406440      5.631280
  H      -1.107122      0.329635      7.412316
  H      -2.093031      4.821297      6.733755
  H      -1.024592      4.850420      5.310215
  H      -0.544968      2.973359      7.149738
  H      -0.508173      2.533713      5.418851
  H      -4.853438      2.858643      8.453483
  H      -4.033491      3.991597      7.365529
  H      -3.188245      1.171335      8.186201
  H      -2.265388      2.670803      8.410460
  C      -4.348414      5.309316     -1.137199
  C      -4.283167      4.423738      0.082107
  O      -3.526359      4.677673      1.017545
  C      -5.160245      3.221470      0.134385
  C      -6.233808      3.034522     -0.749504
  C      -7.022449      1.894610     -0.655860
  C      -6.726730      0.939064      0.310153
  F      -7.522414     -0.146739      0.358691
  C      -5.672775      1.092753      1.227680
  C      -5.363900      0.048958      2.242206
  O      -5.692472     -1.125219      2.077926
  N      -4.659678      0.450934      3.382013
  C      -4.123699     -0.538134      4.126019
  C      -4.911349      2.256622      1.114623
  C      -7.285187      9.888860     -1.222540
  C      -6.871156      8.566216     -0.618771
  O      -7.051759      7.516586     -1.233848
  C      -6.236877      8.562569      0.728700
  C      -5.820192      9.742893      1.368903
  C      -5.207791      9.685917      2.614833
  C      -5.004687      8.446144      3.217386
  F      -4.432681      8.443687      4.439346
  C      -5.405807      7.244679      2.616598
  C      -5.215830      5.870041      3.186509
  O      -5.998844      4.966332      2.892390
  N      -4.088125      5.727091      3.976748
  C      -3.784177      4.505414      4.307898
  C      -6.036246      7.339163      1.374651
  C     -13.156997     -1.778041      3.629601
  C     -12.118752     -1.274490      4.610763
  O     -12.150375     -1.631178      5.785304
  C     -11.066669     -0.342700      4.116298
  C     -10.882118     -0.079402      2.749173
  C      -9.884256      0.790935      2.329835
  C      -9.059268      1.389322      3.278958
  F      -8.141907      2.273806      2.838490
  C      -9.200537      1.147456      4.652377
  C      -8.352587      1.770910      5.728044
  O      -8.906342      2.113059      6.782390
  N      -7.000690      1.853229      5.435148
  C      -6.262400      2.262482      6.457393
  C     -10.229899      0.290208      5.043430
  H      -5.285319      5.888613     -1.136327
  H      -3.508601      6.011155     -1.110025
  H      -4.327339      4.723534     -2.065494
  H      -6.461384      3.780708     -1.509563
  H      -7.865785      1.723630     -1.323521
  H      -4.196865     -1.610841      3.917002
  H      -4.067261      2.417335      1.782944
  H      -7.926630     10.459496     -0.536502
  H      -6.402271     10.512655     -1.427698
  H      -7.816119      9.700528     -2.160651
  H      -5.968762     10.712193      0.895188
  H      -4.884650     10.585745      3.136679
  H      -4.535726      3.676444      3.861373
  H      -6.377301      6.421030      0.898407
  H     -13.914078     -2.346873      4.178077
  H     -12.690091     -2.432597      2.878261
  H     -13.630428     -0.950909      3.082779
  H     -11.520197     -0.553041      2.004350
  H      -9.737114      1.025167      1.277336
  H      -6.741356      2.518760      7.419009
  H     -10.380860      0.104605      6.106767
  N      -2.316419      1.818381      3.470110
  N      -1.441743      1.725787      2.611462
  H      -0.484093      1.545568      2.948246
89
Coordinates from ORCA-job orca E -6724.185438608246
  N      -3.538244     -0.025659      5.142237
  Mo     -3.631913      1.980152      4.625152
  N      -4.935135      2.347232      6.344542
  C      -4.227585      2.918853      7.478829
  C      -2.934334      2.144246      7.689734
  N      -2.207220      1.873453      6.387561
  C      -1.625891      0.481458      6.413992
  C      -2.770641     -0.517487      6.249190
  C      -1.133227      2.898993      6.167924
  C      -1.766100      4.243117      5.794732
  N      -2.880664      3.900488      4.956262
  H      -2.406102     -1.546379      6.101163
  H      -3.399038     -0.514358      7.156576
  H      -0.934000      0.404175      5.565084
  H      -1.065449      0.329619      7.350504
  H      -2.091883      4.815944      6.678744
  H      -1.034437      4.860875      5.248232
  H      -0.514081      2.982206      7.075316
  H      -0.502281      2.541641      5.344375
  H      -4.826074      2.859876      8.403651
  H      -4.013611      3.986840      7.304231
  H      -3.167692      1.174821      8.145239
  H      -2.244987      2.676501      8.362882
  C      -4.043423      5.367090     -0.897236
  C      -4.057321      4.420378      0.279759
  O      -3.302447      4.583981      1.236805
  C      -5.012597      3.270809      0.262394
  C      -6.072641      3.181339     -0.654122
  C      -6.935241      2.088781     -0.623280
  C      -6.726136      1.078847      0.311130
  F      -7.584921      0.041597      0.293959
  C      -5.685945      1.133790      1.260240
  C      -5.447910      0.032402      2.237969
  O      -5.810876     -1.128379      2.026699
  N      -4.730572      0.389726      3.384829
  C      -4.202436     -0.583617      4.155903
  C      -4.850257      2.253618      1.210659
  C      -7.415968      9.787882     -1.282995
  C      -6.972226      8.476707     -0.672291
  O      -7.133881      7.415922     -1.276454
  C      -6.328191      8.499843      0.675077
  C      -5.936113      9.693770      1.307583
  C      -5.313881      9.658230      2.551833
  C      -5.074657      8.427184      3.161638
  F      -4.494957      8.449625      4.379896
  C      -5.450671      7.210812      2.566902
  C      -5.226806      5.839657      3.134587
  O      -5.994336      4.922652      2.828923
  N      -4.098674      5.712441      3.933715
  C      -3.793116      4.487699      4.262740
  C      -6.093427      7.284410      1.328082
  C     -13.209096     -1.763830      3.651840
  C     -12.162646     -1.275019      4.633388
  O     -12.181203     -1.648486      5.805732
  C     -11.114133     -0.333236      4.139295
  C     -10.952541     -0.037344      2.773332
  C      -9.955533      0.838359      2.357384
  C      -9.111759      1.409436      3.308038
  F      -8.188181      2.287406      2.869929
  C      -9.231384      1.141408      4.678982
  C      -8.365765      1.743347      5.755233
  O      -8.904651      2.072339      6.825629
  N      -7.019655      1.825901      5.436763
  C      -6.255916      2.245868      6.433740
  C     -10.258467      0.275870      5.068186
  H      -4.947528      5.999887     -0.890010
  H      -3.164540      6.017964     -0.822416
  H      -4.034340      4.822765     -1.853094
  H      -6.236184      3.970651     -1.389853
  H      -7.772211      1.998078     -1.317500
  H      -4.312105     -1.660320      3.977274
  H      -4.013736      2.335968      1.904510
  H      -8.066462     10.348989     -0.594621
  H      -6.543394     10.426830     -1.495687
  H      -7.948578      9.585148     -2.219089
  H      -6.111718     10.658931      0.829372
  H      -5.009942     10.570997      3.067103
  H      -4.536722      3.664465      3.827985
  H      -6.418853      6.354306      0.860871
  H     -13.963016     -2.344632      4.195550
  H     -12.744681     -2.405510      2.885175
  H     -13.688154     -0.925243      3.124211
  H     -11.605301     -0.491354      2.025764
  H      -9.821149      1.093407      1.305020
  H      -6.720701      2.519745      7.399504
  H     -10.392936      0.067315      6.130831
  N      -2.308803      1.790514      3.416541
  N      -1.445283      1.692431      2.563755
  H      -0.486525      1.501534      2.910287
89
Coordinates from ORCA-job orca E -6724.188559412230
  N      -3.539532     -0.008506      5.176451
  Mo     -3.617449      1.989936      4.637554
  N      -4.945969      2.354066      6.347234
  C      -4.245475      2.930799      7.483448
  C      -2.952054      2.158309      7.704976
  N      -2.213593      1.890330      6.408759
  C      -1.621631      0.502342      6.435616
  C      -2.758975     -0.505246      6.270987
  C      -1.143936      2.923507      6.195759
  C      -1.782578      4.265740      5.828208
  N      -2.888829      3.921856      4.977958
  H      -2.390876     -1.531231      6.114078
  H      -3.379919     -0.510921      7.183772
  H      -0.929341      0.431102      5.586720
  H      -1.060362      0.355085      7.371992
  H      -2.120001      4.828546      6.714206
  H      -1.050499      4.894051      5.294514
  H      -0.525832      3.004898      7.104080
  H      -0.510050      2.573532      5.371448
  H      -4.850107      2.871275      8.404273
  H      -4.033588      3.998711      7.308859
  H      -3.189551      1.188314      8.156780
  H      -2.268489      2.689470      8.384567
  C      -4.064448      5.162418     -1.201319
  C      -4.067504      4.302362      0.040556
  O      -3.285009      4.515524      0.964578
  C      -5.046922      3.178298      0.128473
  C      -6.129984      3.051603     -0.754383
  C      -7.015386      1.985748     -0.627733
  C      -6.802196      1.036398      0.365776
  F      -7.677903      0.016649      0.436860
  C      -5.736716      1.129611      1.283465
  C      -5.495045      0.070770      2.305270
  O      -5.886817     -1.087446      2.150906
  N      -4.752698      0.441585      3.432917
  C      -4.254756     -0.544488      4.214700
  C      -4.880915      2.224283      1.139879
  C      -7.326152      9.946267     -1.216714
  C      -6.876349      8.623114     -0.638389
  O      -6.997257      7.581588     -1.283518
  C      -6.274966      8.609897      0.727996
  C      -5.929267      9.786012      1.417451
  C      -5.343500      9.714430      2.677381
  C      -5.093547      8.466008      3.245912
  F      -4.549865      8.452652      4.480250
  C      -5.423433      7.266729      2.593680
  C      -5.186026      5.878749      3.112605
  O      -5.915243      4.957930      2.731290
  N      -4.089701      5.745393      3.951223
  C      -3.791585      4.515207      4.276218
  C      -6.032605      7.375914      1.341261
  C     -13.153505     -1.848630      3.623628
  C     -12.112761     -1.359176      4.610462
  O     -12.111869     -1.765445      5.771236
  C     -11.093325     -0.377364      4.135650
  C     -10.959821     -0.028061      2.779668
  C      -9.987535      0.882397      2.381313
  C      -9.140540      1.435462      3.339380
  F      -8.234398      2.341636      2.918737
  C      -9.235498      1.117787      4.700907
  C      -8.369743      1.703051      5.785639
  O      -8.902206      1.985005      6.871629
  N      -7.031211      1.814678      5.451549
  C      -6.264381      2.242404      6.441450
  C     -10.237197      0.216450      5.073270
  H      -4.958751      5.808507     -1.225145
  H      -3.173440      5.800693     -1.191493
  H      -4.083431      4.551056     -2.115289
  H      -6.296564      3.794533     -1.535924
  H      -7.872753      1.869043     -1.291881
  H      -4.419241     -1.614818      4.045543
  H      -4.021928      2.334987      1.800745
  H      -8.009422     10.469567     -0.530793
  H      -6.460107     10.608445     -1.376985
  H      -7.823749      9.767690     -2.176388
  H      -6.112662     10.764920      0.972064
  H      -5.075934     10.612085      3.236672
  H      -4.528593      3.700681      3.829471
  H      -6.327122      6.458371      0.831550
  H     -13.885867     -2.465981      4.155889
  H     -12.678026     -2.453941      2.834894
  H     -13.660613     -1.009231      3.124811
  H     -11.613971     -0.468445      2.025870
  H      -9.873426      1.175598      1.337403
  H      -6.726801      2.517344      7.408387
  H     -10.351731     -0.032535      6.129259
  N      -2.274054      1.800621      3.449195
  N      -1.394603      1.708506      2.604964
  H      -0.442798      1.511626      2.963882
89
Coordinates from ORCA-job orca E -6724.189006710217
  N      -3.525356     -0.033791      5.134664
  Mo     -3.618167      1.957669      4.591125
  N      -4.986030      2.285938      6.290552
  C      -4.302612      2.870474      7.432037
  C      -3.000413      2.116419      7.662372
  N      -2.243002      1.871292      6.374544
  C      -1.622817      0.495284      6.394508
  C      -2.734066     -0.540887      6.213988
  C      -1.192698      2.929299      6.180101
  C      -1.854534      4.263230      5.824162
  N      -2.945755      3.910025      4.955769
  H      -2.339919     -1.552749      6.033743
  H      -3.352430     -0.584419      7.127772
  H      -0.925949      0.449513      5.548097
  H      -1.062251      0.352352      7.331348
  H      -2.214133      4.804172      6.714879
  H      -1.129405      4.915866      5.311281
  H      -0.580495      3.010488      7.092316
  H      -0.548313      2.601622      5.355129
  H      -4.914096      2.795944      8.347209
  H      -4.107848      3.942055      7.264157
  H      -3.229867      1.139315      8.101914
  H      -2.332266      2.650542      8.354402
  C      -4.066134      5.417915     -1.047831
  C      -4.013701      4.486012      0.139217
  O      -3.157547      4.613993      1.012495
  C      -5.031319      3.399713      0.235200
  C      -6.161978      3.352610     -0.591666
  C      -7.080139      2.316454     -0.461895
  C      -6.854441      1.320980      0.481119
  F      -7.761276      0.330474      0.558767
  C      -5.744931      1.339715      1.348379
  C      -5.499962      0.230006      2.311720
  O      -5.946031     -0.901181      2.133048
  N      -4.724053      0.522328      3.437796
  C      -4.271000     -0.519164      4.176961
  C      -4.852564      2.400730      1.197957
  C      -7.011076      9.885431     -1.467940
  C      -6.616982      8.570623     -0.834937
  O      -6.688859      7.520128     -1.471017
  C      -6.124821      8.576761      0.573263
  C      -5.823541      9.759875      1.270124
  C      -5.327011      9.701393      2.567643
  C      -5.121430      8.459824      3.167139
  F      -4.659058      8.458521      4.433562
  C      -5.415407      7.255062      2.511381
  C      -5.214245      5.872001      3.056440
  O      -5.916774      4.951090      2.627253
  N      -4.149241      5.738374      3.932993
  C      -3.843273      4.503780      4.246203
  C      -5.936698      7.351449      1.219622
  C     -13.177870     -2.079590      3.775456
  C     -12.107708     -1.586967      4.727599
  O     -12.038749     -2.029580      5.871387
  C     -11.143757     -0.558560      4.239911
  C     -11.096271     -0.149365      2.896045
  C     -10.171117      0.801910      2.483961
  C      -9.284051      1.335798      3.415501
  F      -8.415487      2.274757      2.980888
  C      -9.298781      0.963757      4.765621
  C      -8.397548      1.536785      5.826849
  O      -8.883426      1.756478      6.946425
  N      -7.081833      1.698809      5.434818
  C      -6.298735      2.143899      6.402827
  C     -10.253748      0.020690      5.153164
  H      -4.938992      6.089305     -0.974161
  H      -3.154808      6.025740     -1.063919
  H      -4.167403      4.863590     -1.991328
  H      -6.339622      4.133699     -1.331227
  H      -7.973930      2.260062     -1.082830
  H      -4.495531     -1.571407      3.973668
  H      -3.955704      2.454341      1.811944
  H      -7.744557     10.421467     -0.848287
  H      -6.131766     10.540776     -1.566064
  H      -7.429245      9.694448     -2.461644
  H      -5.967679     10.732825      0.800404
  H      -5.092504     10.604040      3.131807
  H      -4.560765      3.694227      3.778728
  H      -6.199948      6.428939      0.703048
  H     -13.861687     -2.739397      4.319673
  H     -12.721722     -2.640373      2.944716
  H     -13.736817     -1.243263      3.331566
  H     -11.779760     -0.575494      2.162004
  H     -10.121994      1.138064      1.449878
  H      -6.747187      2.407252      7.379487
  H     -10.304795     -0.272787      6.202000
  N      -2.246181      1.792213      3.421299
  N      -1.345797      1.725081      2.584822
  H      -0.400619      1.531968      2.954948
89
Coordinates from ORCA-job orca E -6724.192340182331
  N      -3.532485     -0.016428      5.174481
  Mo     -3.597416      1.970549      4.597594
  N      -4.964895      2.324224      6.286238
  C      -4.272789      2.916983      7.421621
  C      -2.975849      2.155327      7.659113
  N      -2.218586      1.895400      6.374653
  C      -1.604407      0.519093      6.401736
  C      -2.717274     -0.517901      6.241716
  C      -1.162740      2.946083      6.165234
  C      -1.819959      4.280386      5.803820
  N      -2.917935      3.922254      4.945970
  H      -2.318799     -1.526400      6.052282
  H      -3.317219     -0.569822      7.167696
  H      -0.915973      0.463950      5.548825
  H      -1.035444      0.380059      7.334485
  H      -2.174810      4.826146      6.693538
  H      -1.096410      4.929756      5.284666
  H      -0.540414      3.029660      7.070482
  H      -0.529360      2.608919      5.335523
  H      -4.883424      2.856971      8.338282
  H      -4.071168      3.985246      7.241699
  H      -3.214929      1.182893      8.104731
  H      -2.307386      2.689759      8.351038
  C      -3.916008      5.193661     -1.121896
  C      -3.936444      4.314336      0.106593
  O      -3.117787      4.468371      1.011005
  C      -4.978323      3.248598      0.202672
  C      -6.083719      3.192602     -0.657762
  C      -7.032047      2.183907     -0.514845
  C      -6.859555      1.220916      0.472997
  F      -7.791077      0.254328      0.560493
  C      -5.773780      1.247234      1.370926
  C      -5.569291      0.165591      2.377068
  O      -6.023033     -0.968256      2.226990
  N      -4.778104      0.487498      3.483888
  C      -4.326963     -0.521953      4.264176
  C      -4.851395      2.281135      1.205676
  C      -7.235093      9.949511     -1.326934
  C      -6.811463      8.626282     -0.730021
  O      -6.922377      7.581976     -1.371190
  C      -6.243078      8.617581      0.650335
  C      -5.907544      9.793725      1.344117
  C      -5.342204      9.721817      2.613006
  C      -5.101484      8.474002      3.186463
  F      -4.571803      8.460011      4.426329
  C      -5.426396      7.275042      2.532788
  C      -5.193209      5.885917      3.050880
  O      -5.919266      4.968389      2.653039
  N      -4.114485      5.754190      3.914626
  C      -3.813914      4.518665      4.234002
  C      -6.016710      7.384844      1.271277
  C     -13.156805     -1.996588      3.650176
  C     -12.096489     -1.527226      4.625677
  O     -12.036569     -2.001036      5.758463
  C     -11.130212     -0.483777      4.173772
  C     -11.084450     -0.025564      2.844896
  C     -10.156005      0.936667      2.465195
  C      -9.263723      1.431024      3.414057
  F      -8.389416      2.377446      3.010350
  C      -9.278892      1.013611      4.751342
  C      -8.376958      1.552064      5.831110
  O      -8.863305      1.740647      6.957296
  N      -7.061159      1.724163      5.442595
  C      -6.278137      2.179388      6.406111
  C     -10.237299      0.060212      5.106532
  H      -4.785764      5.872303     -1.127926
  H      -2.999544      5.794252     -1.116034
  H      -3.970640      4.597538     -2.044371
  H      -6.222781      3.949697     -1.430698
  H      -7.909374      2.125179     -1.159601
  H      -4.582433     -1.577128      4.114798
  H      -3.970194      2.336735      1.843119
  H      -7.932991     10.480117     -0.662188
  H      -6.359218     10.603369     -1.464328
  H      -7.706715      9.771755     -2.299363
  H      -6.079841     10.772358      0.894666
  H      -5.080841     10.619393      3.174650
  H      -4.535938      3.715066      3.776419
  H      -6.307529      6.467195      0.760400
  H     -13.842538     -2.676045      4.168025
  H     -12.690390     -2.530086      2.806546
  H     -13.716498     -1.149197      3.227497
  H     -11.771555     -0.421918      2.096748
  H     -10.106083      1.309306      1.442679
  H      -6.726093      2.456378      7.379410
  H     -10.288441     -0.269909      6.144815
  N      -2.242215      1.774113      3.422801
  N      -1.351536      1.688121      2.583994
  H      -0.409213      1.466036      2.948297
89
Coordinates from ORCA-job orca E -6724.193493734127
  N      -3.504314      0.013976      5.162780
  Mo     -3.569059      2.007629      4.607111
  N      -4.961995      2.325879      6.277225
  C      -4.280583      2.910267      7.425816
  C      -2.981189      2.153236      7.667210
  N      -2.205046      1.919771      6.391362
  C      -1.579284      0.551896      6.401475
  C      -2.674601     -0.499611      6.215821
  C      -1.156340      2.981725      6.205774
  C      -1.823085      4.315498      5.861746
  N      -2.914153      3.957470      4.994491
  H      -2.248399     -1.489201      5.989960
  H      -3.268107     -0.602108      7.141607
  H      -0.885449      0.518177      5.551873
  H      -1.014176      0.400430      7.334843
  H      -2.189935      4.840470      6.758992
  H      -1.104601      4.982906      5.359295
  H      -0.536344      3.054294      7.113436
  H      -0.519834      2.663495      5.370941
  H      -4.898178      2.835718      8.336473
  H      -4.085817      3.981727      7.259444
  H      -3.221957      1.171860      8.092263
  H      -2.328706      2.680253      8.380013
  C      -4.121943      5.236299     -1.124935
  C      -4.062737      4.319224      0.074387
  O      -3.213709      4.476487      0.949816
  C      -5.070185      3.219860      0.177568
  C      -6.193960      3.144911     -0.657767
  C      -7.116932      2.114967     -0.500390
  C      -6.905604      1.153088      0.480845
  F      -7.821839      0.174847      0.593992
  C      -5.801584      1.196952      1.354901
  C      -5.568075      0.127016      2.370458
  O      -6.014822     -1.012577      2.242532
  N      -4.777887      0.480573      3.466880
  C      -4.320399     -0.501142      4.275540
  C      -4.898726      2.246075      1.169259
  C      -7.091015      9.923779     -1.382751
  C      -6.711709      8.607497     -0.742058
  O      -6.844788      7.547226     -1.351337
  C      -6.160104      8.626124      0.645859
  C      -5.805375      9.813282      1.310687
  C      -5.254287      9.764018      2.587037
  C      -5.046387      8.527835      3.197142
  F      -4.528056      8.536724      4.441880
  C      -5.394071      7.318523      2.573972
  C      -5.193872      5.938981      3.129546
  O      -5.933658      5.024841      2.748069
  N      -4.111052      5.802850      3.987273
  C      -3.806799      4.562528      4.284195
  C      -5.967951      7.406317      1.302732
  C     -13.152010     -2.026507      3.602928
  C     -12.088779     -1.574738      4.583262
  O     -12.017934     -2.075807      5.703787
  C     -11.131980     -0.513875      4.150311
  C     -11.111149     -0.008715      2.837978
  C     -10.190155      0.967291      2.475807
  C      -9.280082      1.427775      3.424865
  F      -8.409664      2.383138      3.035186
  C      -9.272970      0.967112      4.748074
  C      -8.360596      1.476013      5.834480
  O      -8.832851      1.613952      6.974329
  N      -7.052276      1.683824      5.438200
  C      -6.272440      2.151992      6.398847
  C     -10.223766     -0.000540      5.085671
  H      -5.019949      5.874164     -1.080165
  H      -3.232821      5.876140     -1.131343
  H      -4.183076      4.665831     -2.063268
  H      -6.368777      3.903903     -1.421400
  H      -8.007973      2.043320     -1.124696
  H      -4.582822     -1.558959      4.154557
  H      -4.004800      2.316353      1.788334
  H      -7.782718     10.491383     -0.742675
  H      -6.195136     10.548469     -1.525986
  H      -7.554586      9.731754     -2.356274
  H      -5.951118     10.782877      0.833218
  H      -4.978611     10.671116      3.126112
  H      -4.518974      3.767945      3.808717
  H      -6.270834      6.480980      0.812745
  H     -13.827103     -2.727785      4.105348
  H     -12.686542     -2.529930      2.740677
  H     -13.723739     -1.172627      3.210745
  H     -11.812002     -0.378174      2.088820
  H     -10.158321      1.375812      1.466118
  H      -6.723053      2.416048      7.374279
  H     -10.257374     -0.365673      6.112848
  N      -2.211257      1.821079      3.428006
  N      -1.320633      1.745387      2.592116
  H      -0.386455      1.485502      2.954209
89
Coordinates from ORCA-job orca E -6724.195238921422
  N      -3.486970      0.010515      5.178679
  Mo     -3.546427      1.992965      4.595378
  N      -4.961440      2.320196      6.246970
  C      -4.285933      2.918121      7.393185
  C      -2.987637      2.164630      7.649526
  N      -2.197720      1.926136      6.384503
  C      -1.566541      0.562959      6.410486
  C      -2.650431     -0.502255      6.227030
  C      -1.151989      2.990902      6.194942
  C      -1.821845      4.319831      5.840015
  N      -2.911562      3.952097      4.973227
  H      -2.202796     -1.478577      5.984840
  H      -3.236430     -0.631867      7.153828
  H      -0.869597      0.527851      5.563635
  H      -1.003337      0.421239      7.346519
  H      -2.194243      4.845996      6.734278
  H      -1.105503      4.989170      5.337850
  H      -0.532283      3.068967      7.102232
  H      -0.516083      2.668200      5.361272
  H      -4.907726      2.851365      8.301508
  H      -4.093118      3.988063      7.217389
  H      -3.231870      1.184034      8.074642
  H      -2.343761      2.694809      8.367978
  C      -4.065056      5.244307     -1.060922
  C      -4.021692      4.328613      0.139852
  O      -3.166197      4.468988      1.012096
  C      -5.051714      3.251390      0.245949
  C      -6.183945      3.204852     -0.579792
  C      -7.130765      2.198286     -0.414593
  C      -6.935571      1.231504      0.565094
  F      -7.874329      0.276364      0.687314
  C      -5.822766      1.246179      1.427869
  C      -5.602689      0.168634      2.438406
  O      -6.071467     -0.961105      2.312544
  N      -4.769212      0.496887      3.508139
  C      -4.322049     -0.495534      4.308129
  C      -4.895464      2.271556      1.233508
  C      -7.147761      9.887145     -1.405714
  C      -6.784805      8.572958     -0.751914
  O      -6.968707      7.506031     -1.335170
  C      -6.185493      8.602367      0.615358
  C      -5.778858      9.791901      1.244940
  C      -5.185418      9.751612      2.501996
  C      -4.985968      8.521790      3.127078
  F      -4.424200      8.539273      4.352580
  C      -5.383927      7.310830      2.539492
  C      -5.196324      5.936831      3.113002
  O      -5.970360      5.033718      2.776610
  N      -4.101542      5.799308      3.955827
  C      -3.798798      4.558081      4.255367
  C      -5.999924      7.390228      1.287629
  C     -13.148907     -2.045640      3.528361
  C     -12.073950     -1.629644      4.511455
  O     -11.976691     -2.187045      5.602555
  C     -11.139035     -0.535369      4.117803
  C     -11.160896      0.049934      2.839541
  C     -10.258482      1.054492      2.511647
  C      -9.323016      1.462951      3.459758
  F      -8.468411      2.445192      3.101024
  C      -9.275759      0.923822      4.752584
  C      -8.342251      1.381425      5.843934
  O      -8.785578      1.437985      7.001666
  N      -7.048721      1.638280      5.428990
  C      -6.267927      2.125451      6.379651
  C     -10.208648     -0.071245      5.056475
  H      -4.960032      5.887058     -1.026756
  H      -3.171333      5.877266     -1.061157
  H      -4.121574      4.672167     -1.998427
  H      -6.347347      3.967938     -1.341304
  H      -8.028335      2.149582     -1.031128
  H      -4.622050     -1.544918      4.202814
  H      -3.991833      2.316955      1.841098
  H      -7.802293     10.485457     -0.755133
  H      -6.239965     10.483086     -1.588536
  H      -7.647377      9.691043     -2.360103
  H      -5.918077     10.756074      0.755527
  H      -4.869995     10.660848      3.014365
  H      -4.509587      3.768114      3.778249
  H      -6.343182      6.464331      0.826907
  H     -13.801436     -2.785680      4.003648
  H     -12.692936     -2.491083      2.630320
  H     -13.743614     -1.182269      3.196382
  H     -11.881412     -0.278112      2.090267
  H     -10.259222      1.524841      1.528960
  H      -6.714635      2.391785      7.355881
  H     -10.210654     -0.498131      6.059918
  N      -2.190060      1.787727      3.421375
  N      -1.296605      1.703480      2.585841
  H      -0.371937      1.412197      2.945007
89
Coordinates from ORCA-job orca E -6724.196492779004
  N      -3.474107      0.014605      5.188833
  Mo     -3.537082      1.990043      4.594110
  N      -4.958940      2.315811      6.239364
  C      -4.282972      2.922124      7.382000
  C      -2.983116      2.171542      7.640276
  N      -2.187886      1.933551      6.378796
  C      -1.552077      0.573428      6.412997
  C      -2.629526     -0.499974      6.230089
  C      -1.145968      3.000790      6.184097
  C      -1.820889      4.326591      5.828297
  N      -2.915400      3.953837      4.968207
  H      -2.166110     -1.464421      5.969047
  H      -3.207185     -0.652229      7.157660
  H      -0.853627      0.536429      5.567492
  H      -0.989133      0.437627      7.350129
  H      -2.190758      4.852685      6.723860
  H      -1.109583      4.997687      5.321819
  H      -0.522611      3.080500      7.088692
  H      -0.514562      2.676827      5.347270
  H      -4.901967      2.858039      8.292460
  H      -4.093974      3.991598      7.200630
  H      -3.227103      1.189579      8.062836
  H      -2.342316      2.701633      8.361812
  C      -4.066992      5.269723     -1.002423
  C      -4.035789      4.360064      0.203014
  O      -3.174946      4.486978      1.072039
  C      -5.080005      3.299014      0.316589
  C      -6.224420      3.274243     -0.493541
  C      -7.183210      2.281002     -0.320189
  C      -6.988355      1.305917      0.651532
  F      -7.936497      0.361138      0.778718
  C      -5.861582      1.297142      1.495417
  C      -5.636351      0.208010      2.491387
  O      -6.139379     -0.907611      2.377885
  N      -4.764288      0.513960      3.535359
  C      -4.327580     -0.484924      4.332990
  C      -4.923467      2.310675      1.294935
  C      -7.148733      9.804150     -1.466172
  C      -6.812570      8.502798     -0.773916
  O      -7.037311      7.422919     -1.317829
  C      -6.184329      8.560082      0.579018
  C      -5.728729      9.757297      1.158298
  C      -5.109130      9.741495      2.402947
  C      -4.931510      8.527892      3.065136
  F      -4.341104      8.570385      4.276348
  C      -5.377609      7.310326      2.528146
  C      -5.215909      5.950522      3.142325
  O      -6.012140      5.054664      2.842175
  N      -4.103364      5.807876      3.959253
  C      -3.802115      4.564986      4.252847
  C      -6.019874      7.366368      1.288499
  C     -13.121463     -2.058648      3.413666
  C     -12.035972     -1.692727      4.404909
  O     -11.908625     -2.324673      5.451097
  C     -11.126886     -0.556985      4.073982
  C     -11.193109      0.128297      2.848075
  C     -10.312824      1.168482      2.576732
  C      -9.354247      1.512943      3.527028
  F      -8.518649      2.529277      3.220766
  C      -9.263831      0.873543      4.771035
  C      -8.307441      1.260558      5.869250
  O      -8.711050      1.199291      7.041120
  N      -7.035976      1.588030      5.440477
  C      -6.258995      2.091147      6.385189
  C     -10.175211     -0.155579      5.019964
  H      -4.962004      5.912997     -0.983146
  H      -3.172081      5.900925     -0.997589
  H      -4.114149      4.691155     -1.936523
  H      -6.387103      4.042705     -1.249473
  H      -8.088998      2.248158     -0.925424
  H      -4.653445     -1.527717      4.242580
  H      -4.006841      2.334904      1.884993
  H      -7.775326     10.442337     -0.826260
  H      -6.227796     10.367368     -1.682829
  H      -7.669387      9.590847     -2.405438
  H      -5.850005     10.708134      0.639287
  H      -4.755808     10.657466      2.876841
  H      -4.518132      3.781432      3.774717
  H      -6.401369      6.436394      0.868026
  H     -13.747462     -2.847270      3.844187
  H     -12.674791     -2.423605      2.475753
  H     -13.742391     -1.187329      3.159765
  H     -11.931842     -0.148272      2.095953
  H     -10.347575      1.716466      1.635701
  H      -6.702443      2.347826      7.365326
  H     -10.142730     -0.661049      5.985589
  N      -2.188945      1.775434      3.412243
  N      -1.299803      1.686218      2.570940
  H      -0.385121      1.354815      2.919977
89
Coordinates from ORCA-job orca E -6724.197597095819
  N      -3.434319      0.022051      5.193423
  Mo     -3.507316      1.993301      4.594886
  N      -4.947547      2.306368      6.224127
  C      -4.284713      2.919853      7.371001
  C      -2.982349      2.177399      7.640006
  N      -2.170482      1.947723      6.387156
  C      -1.522738      0.593487      6.430881
  C      -2.587953     -0.490871      6.234415
  C      -1.136510      3.023325      6.200644
  C      -1.820396      4.343169      5.841544
  N      -2.909100      3.961994      4.976865
  H      -2.105695     -1.442403      5.959075
  H      -3.165711     -0.665277      7.157125
  H      -0.813384      0.559761      5.594294
  H      -0.969445      0.464299      7.374673
  H      -2.198081      4.866303      6.735844
  H      -1.112760      5.019866      5.337559
  H      -0.519729      3.105850      7.109494
  H      -0.498634      2.704213      5.366678
  H      -4.908412      2.852694      8.278211
  H      -4.102225      3.990195      7.188880
  H      -3.224605      1.191814      8.055345
  H      -2.352593      2.708349      8.370902
  C      -4.132953      5.288353     -0.967637
  C      -4.082610      4.375803      0.234522
  O      -3.203505      4.492596      1.086527
  C      -5.129378      3.320225      0.367372
  C      -6.292614      3.305841     -0.416491
  C      -7.248533      2.312467     -0.230935
  C      -7.034101      1.328164      0.727760
  F      -7.980999      0.384022      0.865809
  C      -5.889307      1.310283      1.546827
  C      -5.645969      0.217944      2.534633
  O      -6.158890     -0.894244      2.433954
  N      -4.739092      0.516866      3.550269
  C      -4.298105     -0.480276      4.347286
  C      -4.953493      2.323604      1.333877
  C      -7.143046      9.730494     -1.514088
  C      -6.817000      8.441969     -0.793616
  O      -7.062162      7.352410     -1.309568
  C      -6.174744      8.522071      0.551209
  C      -5.691937      9.725408      1.094867
  C      -5.056460      9.729785      2.331608
  C      -4.890517      8.529785      3.021294
  F      -4.281838      8.592575      4.222513
  C      -5.364757      7.307274      2.520691
  C      -5.213277      5.958767      3.162194
  O      -6.034425      5.071747      2.907670
  N      -4.094592      5.818546      3.969636
  C      -3.792036      4.575471      4.257689
  C      -6.022655      7.343721      1.288693
  C     -13.127690     -2.022531      3.307592
  C     -12.022645     -1.715651      4.297430
  O     -11.869477     -2.414917      5.296293
  C     -11.126499     -0.554755      4.023476
  C     -11.231301      0.218922      2.854031
  C     -10.360917      1.279169      2.633582
  C      -9.373265      1.555891      3.576106
  F      -8.545218      2.590617      3.316130
  C      -9.244126      0.827082      4.766518
  C      -8.255651      1.137499      5.860331
  O      -8.610334      0.959612      7.036441
  N      -7.008012      1.532125      5.423941
  C      -6.241297      2.045593      6.370102
  C     -10.146208     -0.220558      4.966409
  H      -5.033865      5.923062     -0.941528
  H      -3.243278      5.927086     -0.969345
  H      -4.182047      4.709123     -1.901454
  H      -6.469843      4.079941     -1.163449
  H      -8.166696      2.285606     -0.817618
  H      -4.633155     -1.521256      4.273238
  H      -4.021875      2.337853      1.900960
  H      -7.757338     10.391407     -0.885249
  H      -6.217586     10.277851     -1.751127
  H      -7.673580      9.500911     -2.444020
  H      -5.803000     10.664985      0.553526
  H      -4.680901     10.650878      2.777719
  H      -4.505940      3.795885      3.769556
  H      -6.423675      6.409717      0.895512
  H     -13.734681     -2.847599      3.694970
  H     -12.700046     -2.312415      2.335312
  H     -13.764380     -1.143088      3.132212
  H     -11.992855     -0.003868      2.106768
  H     -10.424714      1.895578      1.737173
  H      -6.689460      2.287825      7.351785
  H     -10.082603     -0.795762      5.890599
  N      -2.154002      1.783433      3.418823
  N      -1.260938      1.695935      2.581659
  H      -0.361217      1.322367      2.928055
89
Coordinates from ORCA-job orca E -6724.198763616253
  N      -3.359751      0.027646      5.199269
  Mo     -3.468295      1.997143      4.603619
  N      -4.921466      2.279211      6.222321
  C      -4.277139      2.901571      7.374491
  C      -2.963133      2.181377      7.648438
  N      -2.136469      1.971420      6.400283
  C      -1.463166      0.629542      6.449984
  C      -2.506202     -0.474462      6.239772
  C      -1.121694      3.065648      6.221111
  C      -1.827711      4.373153      5.861484
  N      -2.908442      3.973773      4.994704
  H      -2.000027     -1.410198      5.952878
  H      -3.083010     -0.671616      7.158072
  H      -0.742979      0.607505      5.622212
  H      -0.918160      0.511766      7.399927
  H      -2.215066      4.890391      6.755216
  H      -1.131273      5.061330      5.357230
  H      -0.511149      3.156807      7.133443
  H      -0.474933      2.758898      5.389303
  H      -4.902676      2.820971      8.279616
  H      -4.113146      3.975224      7.195025
  H      -3.191382      1.188970      8.055381
  H      -2.347370      2.718129      8.387238
  C      -4.181337      5.254610     -0.964196
  C      -4.114405      4.352091      0.243925
  O      -3.223816      4.472230      1.083635
  C      -5.158845      3.297825      0.401845
  C      -6.340598      3.283991     -0.354633
  C      -7.288816      2.286954     -0.150913
  C      -7.048913      1.298102      0.797752
  F      -7.989227      0.350001      0.950563
  C      -5.885418      1.280876      1.590314
  C      -5.615330      0.190319      2.572250
  O      -6.133982     -0.921084      2.493688
  N      -4.679524      0.495529      3.559798
  C      -4.227532     -0.490089      4.363203
  C      -4.958004      2.298477      1.360249
  C      -7.185219      9.635934     -1.541630
  C      -6.852125      8.362186     -0.798593
  O      -7.094540      7.262419     -1.295217
  C      -6.207124      8.467321      0.542801
  C      -5.721924      9.680882      1.061233
  C      -5.082270      9.709325      2.295681
  C      -4.914841      8.522850      3.008365
  F      -4.302587      8.609819      4.206240
  C      -5.391687      7.291105      2.533291
  C      -5.238651      5.954840      3.199777
  O      -6.056135      5.060872      2.958787
  N      -4.112429      5.823389      3.997220
  C      -3.796478      4.582130      4.276392
  C      -6.053826      7.303416      1.303108
  C     -13.187644     -1.855647      3.172632
  C     -12.057135     -1.646394      4.159359
  O     -11.900792     -2.420785      5.100764
  C     -11.140965     -0.486740      3.953820
  C     -11.257062      0.380469      2.852544
  C     -10.367080      1.435340      2.693318
  C      -9.349716      1.614544      3.627551
  F      -8.499950      2.643333      3.423393
  C      -9.207532      0.790183      4.752470
  C      -8.182498      0.993278      5.837308
  O      -8.489173      0.693998      7.002878
  N      -6.958384      1.456009      5.409082
  C      -6.205987      1.970576      6.364092
  C     -10.128261     -0.251028      4.892531
  H      -5.092321      5.874825     -0.944410
  H      -3.301218      5.906684     -0.973059
  H      -4.221633      4.663726     -1.891469
  H      -6.536737      4.060478     -1.094704
  H      -8.219945      2.259069     -0.717012
  H      -4.552967     -1.535068      4.305980
  H      -4.012147      2.310084      1.903583
  H      -7.803297     10.305009     -0.924893
  H      -6.263337     10.184852     -1.789324
  H      -7.714936      9.386289     -2.467009
  H      -5.834281     10.609729      0.501692
  H      -4.704614     10.638829      2.722427
  H      -4.503433      3.801203      3.779858
  H      -6.456377      6.361685      0.929534
  H     -13.799914     -2.700202      3.506308
  H     -12.785629     -2.070744      2.170423
  H     -13.813628     -0.955466      3.083809
  H     -12.042546      0.234415      2.110907
  H     -10.437395      2.122736      1.850053
  H      -6.662442      2.188198      7.347955
  H     -10.053206     -0.899909      5.765737
  N      -2.111716      1.810967      3.424423
  N      -1.218213      1.736076      2.586772
  H      -0.329677      1.327561      2.924774
89
Coordinates from ORCA-job orca E -6724.199808517223
  N      -3.283109      0.029454      5.234055
  Mo     -3.426500      1.993213      4.624432
  N      -4.885120      2.263924      6.232594
  C      -4.258836      2.900117      7.385517
  C      -2.933766      2.203079      7.668676
  N      -2.096270      2.000102      6.424246
  C      -1.399840      0.670514      6.490490
  C      -2.422690     -0.452286      6.278520
  C      -1.097806      3.108150      6.240256
  C      -1.821289      4.401681      5.867103
  N      -2.894980      3.978293      5.003206
  H      -1.899257     -1.378863      5.993334
  H      -2.999364     -0.656783      7.195563
  H      -0.669575      0.652885      5.671440
  H      -0.863207      0.572485      7.447181
  H      -2.215406      4.924783      6.754350
  H      -1.133818      5.092516      5.353786
  H      -0.492898      3.216306      7.154649
  H      -0.443072      2.803423      5.414146
  H      -4.886175      2.813586      8.289115
  H      -4.111572      3.975416      7.200902
  H      -3.148687      1.208316      8.076758
  H      -2.328908      2.750877      8.408453
  C      -4.290811      5.150926     -0.991600
  C      -4.188621      4.271285      0.229804
  O      -3.277366      4.408005      1.044673
  C      -5.222970      3.213619      0.433220
  C      -6.429305      3.186491     -0.283757
  C      -7.363676      2.184814     -0.041437
  C      -7.085842      1.203275      0.905132
  F      -8.014200      0.249962      1.093791
  C      -5.896877      1.200521      1.659146
  C      -5.587783      0.124278      2.643831
  O      -6.108200     -0.988515      2.605355
  N      -4.620643      0.450219      3.595053
  C      -4.153307     -0.513386      4.413368
  C      -4.983929      2.222773      1.391322
  C      -7.275895      9.600595     -1.515230
  C      -6.922105      8.330505     -0.775772
  O      -7.167607      7.228426     -1.267162
  C      -6.255102      8.439901      0.553969
  C      -5.763849      9.656420      1.059890
  C      -5.105311      9.691352      2.284430
  C      -4.926221      8.508211      3.000057
  F      -4.297971      8.601564      4.189115
  C      -5.407997      7.273817      2.537198
  C      -5.244716      5.941783      3.209784
  O      -6.067443      5.047242      2.987285
  N      -4.112247      5.815684      3.999485
  C      -3.787800      4.576786      4.281638
  C      -6.087884      7.278927      1.316526
  C     -13.197115     -1.650441      2.973960
  C     -12.061150     -1.532213      3.969350
  O     -11.918546     -2.372061      4.855246
  C     -11.121257     -0.380074      3.839561
  C     -11.230085      0.569356      2.807056
  C     -10.319704      1.614737      2.716451
  C      -9.290155      1.703894      3.650056
  F      -8.421824      2.726419      3.509594
  C      -9.153015      0.794004      4.709005
  C      -8.110963      0.898374      5.791359
  O      -8.378626      0.462554      6.923800
  N      -6.899656      1.412043      5.395143
  C      -6.161956      1.915587      6.364517
  C     -10.093287     -0.237124      4.780651
  H      -5.215026      5.750733     -0.973203
  H      -3.424718      5.820878     -1.024771
  H      -4.329157      4.538523     -1.905289
  H      -6.654516      3.957268     -1.021831
  H      -8.313067      2.146489     -0.575903
  H      -4.462762     -1.564267      4.382841
  H      -4.020525      2.242048      1.902678
  H      -7.889474     10.266594     -0.890414
  H      -6.362848     10.156875     -1.779234
  H      -7.818420      9.344610     -2.431519
  H      -5.887164     10.582685      0.498124
  H      -4.722744     10.623260      2.701652
  H      -4.491337      3.793229      3.786550
  H      -6.494713      6.334823      0.953450
  H     -13.821609     -2.507777      3.247225
  H     -12.801748     -1.795791      1.956575
  H     -13.809423     -0.736496      2.955331
  H     -12.026231      0.494835      2.065863
  H     -10.383049      2.364702      1.927249
  H      -6.629037      2.108767      7.348954
  H     -10.020579     -0.951801      5.601246
  N      -2.069277      1.818863      3.440262
  N      -1.178007      1.747083      2.600642
  H      -0.303415      1.300834      2.929932
89
Coordinates from ORCA-job orca E -6724.200537077625
  N      -3.218522      0.029070      5.250269
  Mo     -3.393734      1.988648      4.633938
  N      -4.866832      2.239751      6.226881
  C      -4.262851      2.884622      7.385709
  C      -2.927926      2.211491      7.680787
  N      -2.077240      2.021607      6.442776
  C      -1.357867      0.705551      6.519340
  C      -2.356537     -0.437329      6.300584
  C      -1.095381      3.145702      6.263824
  C      -1.835308      4.426530      5.879974
  N      -2.896250      3.982920      5.010217
  H      -1.813632     -1.353308      6.018226
  H      -2.935144     -0.654818      7.213952
  H      -0.618120      0.700515      5.708711
  H      -0.830433      0.620552      7.482392
  H      -2.243425      4.947998      6.761667
  H      -1.154635      5.125010      5.367919
  H      -0.500075      3.266619      7.182996
  H      -0.428713      2.848587      5.444630
  H      -4.896968      2.786808      8.283469
  H      -4.133014      3.962681      7.202591
  H      -3.129974      1.213074      8.086443
  H      -2.337793      2.768758      8.425288
  C      -4.348627      5.113899     -0.994025
  C      -4.221318      4.241954      0.230394
  O      -3.300467      4.393425      1.031759
  C      -5.239157      3.169705      0.448234
  C      -6.452515      3.122451     -0.255598
  C      -7.367670      2.105138     -0.004147
  C      -7.064584      1.128465      0.939723
  F      -7.971750      0.156239      1.134268
  C      -5.870520      1.148491      1.684715
  C      -5.537600      0.081735      2.671788
  O      -6.036558     -1.040708      2.639773
  N      -4.559873      0.422759      3.608132
  C      -4.079591     -0.529424      4.431126
  C      -4.975560      2.184204      1.405437
  C      -7.327592      9.574465     -1.509590
  C      -6.968830      8.305898     -0.769982
  O      -7.225121      7.203113     -1.254021
  C      -6.288186      8.417946      0.552429
  C      -5.789598      9.635221      1.049359
  C      -5.121679      9.673598      2.268616
  C      -4.940561      8.493070      2.987916
  F      -4.303231      8.589136      4.171871
  C      -5.428383      7.257913      2.533685
  C      -5.262649      5.928925      3.211857
  O      -6.088201      5.034356      2.996591
  N      -4.128218      5.807769      3.999441
  C      -3.791972      4.570822      4.282751
  C      -6.117235      7.259527      1.317923
  C     -13.246497     -1.489101      2.890617
  C     -12.093540     -1.447926      3.872358
  O     -11.955434     -2.336432      4.709959
  C     -11.131979     -0.309039      3.789203
  C     -11.245761      0.703154      2.818962
  C     -10.317303      1.735403      2.769435
  C      -9.265031      1.748297      3.682044
  F      -8.382008      2.762405      3.583746
  C      -9.120338      0.771195      4.679045
  C      -8.050927      0.788475      5.738791
  O      -8.292861      0.279497      6.846156
  N      -6.857918      1.357305      5.366070
  C      -6.136036      1.857557      6.346892
  C     -10.079367     -0.244192      4.711037
  H      -5.287611      5.689946     -0.977212
  H      -3.499509      5.804650     -1.033240
  H      -4.373200      4.494857     -1.903882
  H      -6.697236      3.889176     -0.991619
  H      -8.321054      2.049935     -0.529858
  H      -4.374945     -1.584669      4.408223
  H      -4.007813      2.219034      1.907851
  H      -7.932976     10.243696     -0.880295
  H      -6.416549     10.128266     -1.785477
  H      -7.880515      9.316647     -2.419056
  H      -5.915685     10.559427      0.484836
  H      -4.733492     10.606179      2.679071
  H      -4.483534      3.783453      3.783961
  H      -6.529609      6.315354      0.962401
  H     -13.881359     -2.350636      3.123550
  H     -12.870136     -1.580467      1.859838
  H     -13.843335     -0.565889      2.936194
  H     -12.060482      0.688549      2.094558
  H     -10.382658      2.532822      2.028145
  H      -6.611051      2.020045      7.333365
  H     -10.000015     -1.009850      5.483682
  N      -2.030022      1.832318      3.454196
  N      -1.135687      1.773564      2.616621
  H      -0.282918      1.274545      2.926873
89
Coordinates from ORCA-job orca E -6724.201372339820
  N      -3.218820      0.036746      5.262986
  Mo     -3.393059      1.995609      4.635064
  N      -4.871342      2.258878      6.213506
  C      -4.276816      2.903655      7.375812
  C      -2.943235      2.232537      7.683063
  N      -2.086367      2.035378      6.450386
  C      -1.368036      0.720307      6.538372
  C      -2.361746     -0.425535      6.319527
  C      -1.099845      3.156086      6.271738
  C      -1.831285      4.437080      5.873060
  N      -2.888222      3.990131      5.000184
  H      -1.818263     -1.343449      6.045615
  H      -2.944379     -0.640643      7.231752
  H      -0.621152      0.714195      5.734394
  H      -0.849469      0.640303      7.506827
  H      -2.242885      4.968119      6.747191
  H      -1.144195      5.127961      5.359307
  H      -0.511095      3.281934      7.194556
  H      -0.427389      2.851350      5.460232
  H      -4.919166      2.807062      8.267894
  H      -4.146203      3.981933      7.191925
  H      -3.149515      1.236042      8.091363
  H      -2.356721      2.792017      8.428493
  C      -4.403805      5.077420     -1.002990
  C      -4.255719      4.206561      0.220299
  O      -3.308094      4.345791      0.991882
  C      -5.284970      3.149995      0.468912
  C      -6.519699      3.119630     -0.197180
  C      -7.441054      2.114145      0.080591
  C      -7.123630      1.131692      1.013743
  F      -8.036015      0.170005      1.234914
  C      -5.909035      1.137598      1.724475
  C      -5.562585      0.071879      2.707681
  O      -6.066593     -1.048398      2.691942
  N      -4.563939      0.415307      3.621725
  C      -4.082271     -0.527180      4.452005
  C      -5.008023      2.160831      1.418224
  C      -7.294460      9.642004     -1.500122
  C      -6.954887      8.365826     -0.764408
  O      -7.250497      7.269479     -1.239692
  C      -6.247285      8.464140      0.545016
  C      -5.713826      9.670844      1.031467
  C      -5.028563      9.696978      2.241199
  C      -4.864153      8.514455      2.960984
  F      -4.209373      8.598220      4.136275
  C      -5.384218      7.289023      2.515998
  C      -5.238162      5.959072      3.197203
  O      -6.080158      5.078370      2.985240
  N      -4.102188      5.821798      3.978952
  C      -3.777750      4.580804      4.266843
  C      -6.089902      7.303592      1.309880
  C     -13.203310     -1.566529      2.856235
  C     -12.046507     -1.516184      3.832941
  O     -11.886173     -2.412436      4.657851
  C     -11.110231     -0.354925      3.762322
  C     -11.258015      0.672496      2.813761
  C     -10.355929      1.728747      2.776434
  C      -9.295100      1.749502      3.680146
  F      -8.446167      2.792921      3.598831
  C      -9.114073      0.752344      4.652896
  C      -8.032832      0.760425      5.700508
  O      -8.241459      0.189736      6.783769
  N      -6.856356      1.370557      5.341925
  C      -6.138978      1.864201      6.326522
  C     -10.049158     -0.285099      4.673050
  H      -5.339741      5.657435     -0.970131
  H      -3.552753      5.764033     -1.061362
  H      -4.448011      4.455328     -1.910213
  H      -6.775644      3.891179     -0.924162
  H      -8.410616      2.072526     -0.415902
  H      -4.381185     -1.582014      4.442639
  H      -4.026411      2.182558      1.894301
  H      -7.870315     10.327302     -0.860616
  H      -6.374957     10.171813     -1.794556
  H      -7.870895      9.397118     -2.398410
  H      -5.828194     10.596418      0.466690
  H      -4.614135     10.621573      2.644047
  H      -4.471574      3.800958      3.769894
  H      -6.529288      6.368888      0.963519
  H     -13.815209     -2.448288      3.073977
  H     -12.831217     -1.626728      1.821641
  H     -13.822641     -0.659804      2.925096
  H     -12.079951      0.652432      2.097815
  H     -10.447823      2.539529      2.052723
  H      -6.612888      1.999291      7.318129
  H      -9.940664     -1.065976      5.426702
  N      -2.032002      1.828015      3.453096
  N      -1.140616      1.766413      2.612435
  H      -0.322930      1.195352      2.891207
89
Coordinates from ORCA-job orca E -6724.202100332506
  N      -3.203116      0.033936      5.278695
  Mo     -3.383656      1.990443      4.641470
  N      -4.865220      2.260129      6.211044
  C      -4.275478      2.906937      7.374921
  C      -2.940806      2.240717      7.688725
  N      -2.081137      2.040565      6.459055
  C      -1.358947      0.728365      6.555615
  C      -2.348157     -0.421205      6.340127
  C      -1.095649      3.161925      6.278902
  C      -1.827056      4.440041      5.871150
  N      -2.880164      3.987632      4.996335
  H      -1.801789     -1.339606      6.073229
  H      -2.932122     -0.634375      7.251780
  H      -0.609216      0.721583      5.754340
  H      -0.843953      0.653336      7.526563
  H      -2.243012      4.975263      6.740794
  H      -1.138605      5.128994      5.356806
  H      -0.510473      3.292884      7.203274
  H      -0.419627      2.854456      5.471268
  H      -4.921863      2.810554      8.264173
  H      -4.146790      3.985356      7.189982
  H      -3.146137      1.245360      8.100710
  H      -2.357684      2.804728      8.433201
  C      -4.435848      5.068534     -0.994470
  C      -4.269952      4.192971      0.223939
  O      -3.311314      4.329705      0.981577
  C      -5.295767      3.136335      0.484007
  C      -6.538053      3.104574     -0.167548
  C      -7.453444      2.096003      0.117596
  C      -7.122817      1.111868      1.044125
  F      -8.027046      0.143627      1.269937
  C      -5.901064      1.120167      1.742253
  C      -5.541744      0.052459      2.718729
  O      -6.047012     -1.067159      2.709217
  N      -4.542404      0.400802      3.629900
  C      -4.066081     -0.534354      4.470675
  C      -5.006092      2.146520      1.429130
  C      -7.330182      9.626673     -1.490246
  C      -6.991826      8.352197     -0.750625
  O      -7.299292      7.255146     -1.215875
  C      -6.265060      8.454093      0.548343
  C      -5.720152      9.660501      1.022570
  C      -5.018586      9.688397      2.222767
  C      -4.848401      8.507913      2.944571
  F      -4.177697      8.594345      4.110607
  C      -5.378639      7.282304      2.510973
  C      -5.226927      5.952830      3.192864
  O      -6.075056      5.074340      2.996364
  N      -4.088783      5.817908      3.968204
  C      -3.768222      4.576751      4.259533
  C      -6.101775      7.296156      1.315484
  C     -13.187712     -1.532141      2.799793
  C     -12.031650     -1.494867      3.778030
  O     -11.864831     -2.407528      4.583161
  C     -11.101235     -0.327257      3.730721
  C     -11.257441      0.720805      2.806568
  C     -10.361794      1.783299      2.791622
  C      -9.299043      1.789838      3.693594
  F      -8.457269      2.841169      3.636256
  C      -9.108407      0.770345      4.640598
  C      -8.022166      0.754553      5.682231
  O      -8.213905      0.135980      6.741651
  N      -6.851409      1.380943      5.334390
  C      -6.131732      1.859815      6.322915
  C     -10.036948     -0.273312      4.638433
  H      -5.375798      5.641272     -0.952704
  H      -3.590648      5.761949     -1.057224
  H      -4.481839      4.449901     -1.903981
  H      -6.804075      3.877057     -0.889858
  H      -8.428174      2.052883     -0.368495
  H      -4.366993     -1.588855      4.466658
  H      -4.019336      2.169737      1.895127
  H      -7.893321     10.319605     -0.847764
  H      -6.410138     10.147636     -1.798307
  H      -7.918879      9.381253     -2.380405
  H      -5.837972     10.584150      0.455491
  H      -4.594989     10.612856      2.616253
  H      -4.460551      3.797801      3.764311
  H      -6.549772      6.361842      0.978909
  H     -13.790214     -2.425874      2.993598
  H     -12.815519     -1.560325      1.763989
  H     -13.816687     -0.634433      2.893667
  H     -12.081048      0.712447      2.092453
  H     -10.459895      2.610057      2.087306
  H      -6.603130      1.980083      7.317879
  H      -9.920100     -1.071550      5.372223
  N      -2.025305      1.816957      3.454683
  N      -1.137741      1.758772      2.609893
  H      -0.356449      1.122199      2.849622
89
Coordinates from ORCA-job orca E -6724.202803732974
  N      -3.189834      0.034337      5.295856
  Mo     -3.380019      1.990240      4.654696
  N      -4.853884      2.264765      6.223568
  C      -4.262670      2.909211      7.388572
  C      -2.925043      2.246719      7.699472
  N      -2.070033      2.045579      6.466887
  C      -1.342988      0.735592      6.564428
  C      -2.331256     -0.415150      6.356514
  C      -1.085830      3.166930      6.282756
  C      -1.818819      4.443216      5.873686
  N      -2.871796      3.988638      5.000109
  H      -1.786941     -1.336266      6.094083
  H      -2.911836     -0.623931      7.271051
  H      -0.595702      0.729152      5.760937
  H      -0.825218      0.663015      7.534224
  H      -2.234911      4.980558      6.742152
  H      -1.130870      5.131156      5.357381
  H      -0.499424      3.300135      7.206013
  H      -0.410690      2.858602      5.474578
  H      -4.908591      2.810518      8.277983
  H      -4.136612      3.988311      7.205387
  H      -3.126452      1.252055      8.115326
  H      -2.340724      2.814447      8.439990
  C      -4.507077      5.040280     -0.999096
  C      -4.319331      4.168063      0.219456
  O      -3.348218      4.307641      0.959729
  C      -5.337259      3.109728      0.497898
  C      -6.585334      3.066725     -0.141704
  C      -7.491557      2.054324      0.156764
  C      -7.145793      1.077061      1.084685
  F      -8.040477      0.102825      1.322881
  C      -5.918299      1.097465      1.772535
  C      -5.545680      0.036066      2.750788
  O      -6.034312     -1.090877      2.739447
  N      -4.542491      0.393901      3.653463
  C      -4.057926     -0.536328      4.494521
  C      -5.032596      2.127783      1.447070
  C      -7.348624      9.599772     -1.484097
  C      -7.012417      8.330649     -0.733734
  O      -7.331384      7.230755     -1.183501
  C      -6.273839      8.442405      0.558166
  C      -5.719714      9.650349      1.017365
  C      -5.007314      9.684748      2.210977
  C      -4.835060      8.509428      2.940820
  F      -4.153547      8.603857      4.099934
  C      -5.374117      7.282090      2.521947
  C      -5.221290      5.955610      3.210791
  O      -6.069680      5.076082      3.020502
  N      -4.078300      5.819851      3.975166
  C      -3.762118      4.577795      4.265835
  C      -6.108624      7.290525      1.333647
  C     -13.140317     -1.492039      2.704607
  C     -11.992172     -1.468058      3.692596
  O     -11.824123     -2.397210      4.478129
  C     -11.071622     -0.291432      3.680711
  C     -11.230806      0.778561      2.782555
  C     -10.345463      1.849637      2.802094
  C      -9.289659      1.843212      3.712094
  F      -8.460431      2.906337      3.693167
  C      -9.094660      0.800771      4.631821
  C      -8.010201      0.761682      5.674432
  O      -8.197017      0.112792      6.715906
  N      -6.842639      1.401882      5.342191
  C      -6.119294      1.859834      6.336551
  C     -10.013352     -0.251582      4.596110
  H      -5.451827      5.604120     -0.950177
  H      -3.669285      5.741858     -1.071557
  H      -4.555021      4.419883     -1.907294
  H      -6.862827      3.833365     -0.865908
  H      -8.470488      2.002951     -0.319966
  H      -4.358102     -1.591240      4.493401
  H      -4.042286      2.160161      1.905429
  H      -7.901560     10.302772     -0.843734
  H      -6.427677     10.111018     -1.805188
  H      -7.946616      9.349452     -2.366697
  H      -5.837618     10.569566      0.443255
  H      -4.575949     10.610466      2.592807
  H      -4.455553      3.799389      3.774005
  H      -6.563380      6.355007      1.008603
  H     -13.732166     -2.399090      2.866964
  H     -12.761010     -1.483631      1.671181
  H     -13.782037     -0.606146      2.821789
  H     -12.049325      0.781430      2.062605
  H     -10.447473      2.694266      2.120466
  H      -6.584915      1.958529      7.336751
  H      -9.892184     -1.068053      5.308651
  N      -2.032619      1.813453      3.453320
  N      -1.155478      1.764491      2.597719
  H      -0.414336      1.063881      2.782761
89
Coordinates from ORCA-job orca E -6724.203452028834
  N      -3.175019      0.032980      5.316630
  Mo     -3.371502      1.986561      4.663827
  N      -4.847634      2.271123      6.221472
  C      -4.260959      2.917188      7.388739
  C      -2.922261      2.259981      7.706535
  N      -2.063827      2.053958      6.477243
  C      -1.332714      0.746716      6.584432
  C      -2.318700     -0.406565      6.382733
  C      -1.080572      3.175275      6.290863
  C      -1.814319      4.447601      5.873331
  N      -2.861463      3.987016      4.996202
  H      -1.773118     -1.329687      6.129591
  H      -2.901186     -0.609378      7.297303
  H      -0.584273      0.737336      5.782169
  H      -0.816546      0.680370      7.555487
  H      -2.236191      4.988233      6.737012
  H      -1.125173      5.134612      5.357302
  H      -0.497512      3.313693      7.215481
  H      -0.402555      2.864311      5.486082
  H      -4.910896      2.818978      8.275274
  H      -4.137195      3.996222      7.203953
  H      -3.121421      1.267730      8.129028
  H      -2.342095      2.834826      8.444828
  C      -4.568092      5.009543     -0.997773
  C      -4.354317      4.133683      0.214259
  O      -3.367657      4.271223      0.933933
  C      -5.364964      3.073919      0.510446
  C      -6.621010      3.023881     -0.113140
  C      -7.518835      2.007951      0.198194
  C      -7.156509      1.033967      1.123107
  F      -8.043198      0.055537      1.374119
  C      -5.920615      1.062095      1.795800
  C      -5.531166      0.003973      2.770878
  O      -6.015959     -1.124945      2.767819
  N      -4.531770      0.375227      3.670975
  C      -4.042825     -0.544973      4.519255
  C      -5.043842      2.095935      1.458555
  C      -7.379602      9.620406     -1.458934
  C      -7.043544      8.347979     -0.713763
  O      -7.383709      7.251335     -1.155510
  C      -6.281156      8.453467      0.565143
  C      -5.709672      9.656472      1.015808
  C      -4.977271      9.683688      2.197529
  C      -4.802576      8.506511      2.923863
  F      -4.101065      8.595229      4.071514
  C      -5.357572      7.283677      2.512964
  C      -5.204335      5.954809      3.198030
  O      -6.059929      5.080537      3.015771
  N      -4.060491      5.815810      3.960710
  C      -3.750046      4.573514      4.256832
  C      -6.111299      7.299531      1.336810
  C     -13.108416     -1.468609      2.634134
  C     -11.965930     -1.452263      3.628811
  O     -11.797362     -2.390986      4.402682
  C     -11.053373     -0.269535      3.640498
  C     -11.215893      0.815263      2.760648
  C     -10.338461      1.891972      2.803735
  C      -9.286760      1.876722      3.717949
  F      -8.466463      2.946827      3.724608
  C      -9.087291      0.819480      4.618638
  C      -8.001237      0.765516      5.659318
  O      -8.188352      0.113006      6.698075
  N      -6.836574      1.414986      5.334568
  C      -6.112955      1.863277      6.332682
  C      -9.999063     -0.238530      4.561021
  H      -5.515991      5.566113     -0.933316
  H      -3.736570      5.717674     -1.079840
  H      -4.623848      4.392617     -1.907944
  H      -6.911188      3.787356     -0.835639
  H      -8.503405      1.951714     -0.266126
  H      -4.341419     -1.600505      4.524494
  H      -4.048792      2.134469      1.905985
  H      -7.913232     10.329303     -0.808755
  H      -6.458867     10.121135     -1.796562
  H      -7.996202      9.376674     -2.330510
  H      -5.829429     10.577305      0.444661
  H      -4.532224     10.605525      2.572892
  H      -4.440943      3.792826      3.766593
  H      -6.578818      6.367628      1.018953
  H     -13.691137     -2.385188      2.774443
  H     -12.724680     -1.433517      1.603015
  H     -13.760513     -0.592565      2.767985
  H     -12.031504      0.825862      2.037423
  H     -10.445028      2.749041      2.138783
  H      -6.576266      1.948873      7.335115
  H      -9.874270     -1.066910      5.258986
  N      -2.030214      1.801671      3.454939
  N      -1.159503      1.760525      2.592877
  H      -0.461670      1.004875      2.725517
89
Coordinates from ORCA-job orca E -6724.204052344899
  N      -3.158657      0.031712      5.335389
  Mo     -3.363515      1.982846      4.673259
  N      -4.839143      2.273762      6.225271
  C      -4.253083      2.919605      7.394059
  C      -2.911975      2.267777      7.711998
  N      -2.052732      2.061238      6.483034
  C      -1.316036      0.757488      6.595233
  C      -2.299648     -0.399299      6.402177
  C      -1.073476      3.185114      6.292944
  C      -1.812842      4.452766      5.873608
  N      -2.856164      3.985815      4.995312
  H      -1.751383     -1.321860      6.152339
  H      -2.879841     -0.599203      7.318840
  H      -0.570380      0.746234      5.790499
  H      -0.796587      0.697764      7.564823
  H      -2.238627      4.992293      6.735996
  H      -1.126681      5.142861      5.357550
  H      -0.489878      3.327321      7.216674
  H      -0.395981      2.874749      5.487517
  H      -4.902740      2.819505      8.280506
  H      -4.133223      3.998955      7.209187
  H      -3.105888      1.276530      8.138895
  H      -2.334418      2.848401      8.447995
  C      -4.640069      4.976656     -0.989518
  C      -4.402079      4.099434      0.216799
  O      -3.401255      4.236988      0.917057
  C      -5.404908      3.037650      0.531223
  C      -6.666025      2.976702     -0.081614
  C      -7.555199      1.956737      0.241740
  C      -7.178910      0.989607      1.168195
  F      -8.056979      0.006178      1.429434
  C      -5.938064      1.029733      1.831390
  C      -5.534669     -0.021279      2.808414
  O      -6.006962     -1.155859      2.807891
  N      -4.531857      0.360844      3.698911
  C      -4.030218     -0.552553      4.546310
  C      -5.070347      2.067262      1.482599
  C      -7.395541      9.628864     -1.447653
  C      -7.067565      8.355349     -0.700757
  O      -7.427097      7.261430     -1.133856
  C      -6.286471      8.456253      0.567152
  C      -5.696637      9.654565      1.006500
  C      -4.948557      9.677411      2.178502
  C      -4.776757      8.500775      2.906392
  F      -4.058531      8.586204      4.044025
  C      -5.349161      7.282574      2.506756
  C      -5.201684      5.954583      3.195089
  O      -6.059845      5.082940      3.013237
  N      -4.054871      5.811375      3.955189
  C      -3.745964      4.569484      4.253962
  C      -6.117337      7.302664      1.339821
  C     -13.055004     -1.439051      2.535968
  C     -11.920734     -1.435339      3.540154
  O     -11.743789     -2.394708      4.286481
  C     -11.025813     -0.241008      3.594018
  C     -11.200453      0.870116      2.749592
  C     -10.339437      1.957464      2.832600
  C      -9.291164      1.926759      3.749849
  F      -8.485731      3.006862      3.795949
  C      -9.079141      0.843206      4.615177
  C      -7.992448      0.772824      5.654347
  O      -8.173227      0.096031      6.678462
  N      -6.829479      1.428240      5.334143
  C      -6.104429      1.865314      6.336912
  C      -9.975795     -0.224999      4.520209
  H      -5.590367      5.526884     -0.910557
  H      -3.814289      5.690337     -1.081480
  H      -4.703772      4.361656     -1.900529
  H      -6.966519      3.733460     -0.806771
  H      -8.542746      1.892179     -0.214934
  H      -4.327679     -1.608418      4.559518
  H      -4.072522      2.114818      1.922663
  H      -7.912361     10.347408     -0.794452
  H      -6.472093     10.115873     -1.797715
  H      -8.025419      9.389822     -2.310945
  H      -5.814400     10.575304      0.434720
  H      -4.489230     10.595656      2.545325
  H      -4.434055      3.785038      3.764717
  H      -6.598102      6.374530      1.031130
  H     -13.620576     -2.371051      2.639716
  H     -12.665265     -1.359104      1.509666
  H     -13.725350     -0.581291      2.696561
  H     -12.013397      0.893103      2.023607
  H     -10.457385      2.835559      2.197145
  H      -6.565463      1.943029      7.340778
  H      -9.842193     -1.073969      5.191409
  N      -2.030299      1.795035      3.456913
  N      -1.165750      1.763753      2.588146
  H      -0.511670      0.962421      2.665259
89
Coordinates from ORCA-job orca E -6724.204599780546
  N      -3.141015      0.026862      5.365055
  Mo     -3.356149      1.974193      4.687778
  N      -4.827397      2.280447      6.236671
  C      -4.238603      2.927837      7.403951
  C      -2.894464      2.281679      7.720512
  N      -2.037318      2.069128      6.490473
  C      -1.296058      0.768701      6.610807
  C      -2.277843     -0.392011      6.432927
  C      -1.061731      3.194237      6.290284
  C      -1.806805      4.456201      5.865735
  N      -2.847604      3.979359      4.989849
  H      -1.728547     -1.315879      6.190318
  H      -2.855166     -0.583166      7.353412
  H      -0.555256      0.751886      5.801727
  H      -0.770991      0.719862      7.577907
  H      -2.234652      4.998118      6.725477
  H      -1.124560      5.147291      5.345634
  H      -0.475501      3.343875      7.211196
  H      -0.386589      2.880760      5.484132
  H      -4.885561      2.828058      8.292322
  H      -4.122774      4.007170      7.215993
  H      -3.082474      1.293376      8.156313
  H      -2.317454      2.870600      8.450432
  C      -4.742646      4.922125     -0.991006
  C      -4.470320      4.047344      0.209348
  O      -3.451541      4.190073      0.882731
  C      -5.458604      2.979449      0.549653
  C      -6.727107      2.900834     -0.045935
  C      -7.602967      1.875967      0.298257
  C      -7.205311      0.920569      1.227827
  F      -8.071502     -0.067511      1.509632
  C      -5.955923      0.978137      1.873556
  C      -5.531830     -0.061298      2.854460
  O      -5.990803     -1.201673      2.863238
  N      -4.528268      0.336550      3.736456
  C      -4.016917     -0.566190      4.588543
  C      -5.102367      2.020802      1.505155
  C      -7.430129      9.658732     -1.410884
  C      -7.104283      8.379735     -0.672728
  O      -7.487195      7.291560     -1.100080
  C      -6.299380      8.468033      0.581037
  C      -5.690086      9.658906      1.014019
  C      -4.920747      9.669883      2.172316
  C      -4.747340      8.489008      2.892881
  F      -4.007234      8.564310      4.017143
  C      -5.338696      7.277814      2.499354
  C      -5.193019      5.946261      3.181190
  O      -6.056013      5.079137      3.002527
  N      -4.045093      5.797921      3.940328
  C      -3.739705      4.557486      4.245742
  C      -6.127309      7.309988      1.346233
  C     -12.980471     -1.395166      2.411205
  C     -11.869075     -1.396536      3.440656
  O     -11.702930     -2.363858      4.179318
  C     -10.985645     -0.196336      3.531158
  C     -11.153261      0.927493      2.702082
  C     -10.303847      2.020676      2.820319
  C      -9.273009      1.982730      3.756550
  F      -8.478389      3.068696      3.838067
  C      -9.067544      0.885444      4.606133
  C      -7.993346      0.807810      5.657739
  O      -8.191478      0.138987      6.683600
  N      -6.821669      1.450801      5.342464
  C      -6.095063      1.879220      6.348785
  C      -9.953886     -0.187427      4.478062
  H      -5.696153      5.463260     -0.892716
  H      -3.925917      5.643789     -1.099752
  H      -4.818060      4.306526     -1.900747
  H      -7.043988      3.647432     -0.774452
  H      -8.595954      1.799073     -0.144363
  H      -4.311129     -1.623001      4.612934
  H      -4.100053      2.082484      1.932984
  H      -7.927054     10.381945     -0.747389
  H      -6.507109     10.135531     -1.775849
  H      -8.077994      9.429223     -2.263333
  H      -5.808896     10.583221      0.448228
  H      -4.445733     10.582161      2.534094
  H      -4.425413      3.767325      3.762043
  H      -6.621605      6.387608      1.042522
  H     -13.537321     -2.335098      2.486358
  H     -12.570117     -1.291441      1.395159
  H     -13.664256     -0.548212      2.573247
  H     -11.952509      0.956070      1.961211
  H     -10.419166      2.909272      2.198824
  H      -6.555308      1.956394      7.352732
  H      -9.826305     -1.047019      5.136954
  N      -2.032339      1.778857      3.459471
  N      -1.175763      1.754901      2.582647
  H      -0.569404      0.913318      2.603207
89
Coordinates from ORCA-job orca E -6724.205058840664
  N      -3.117102      0.021245      5.384182
  Mo     -3.343749      1.965199      4.695733
  N      -4.817794      2.277671      6.241295
  C      -4.229917      2.925828      7.408844
  C      -2.882378      2.287318      7.724828
  N      -2.023474      2.075552      6.495447
  C      -1.274579      0.780590      6.621370
  C      -2.249141     -0.387593      6.452581
  C      -1.055225      3.206185      6.290529
  C      -1.809784      4.461422      5.863000
  N      -2.845017      3.973235      4.986442
  H      -1.693292     -1.308058      6.212359
  H      -2.823460     -0.577920      7.375139
  H      -0.536893      0.763226      5.809343
  H      -0.745711      0.741846      7.586920
  H      -2.243203      5.000870      6.721472
  H      -1.133494      5.158062      5.342524
  H      -0.468429      3.362461      7.209988
  H      -0.379892      2.894005      5.483959
  H      -4.874846      2.822004      8.298232
  H      -4.120324      4.006034      7.221153
  H      -3.063822      1.299443      8.164249
  H      -2.308874      2.882146      8.452809
  C      -4.795984      4.878534     -0.989318
  C      -4.500232      4.001491      0.203403
  O      -3.468547      4.144879      0.857092
  C      -5.480341      2.930926      0.561029
  C      -6.752769      2.841051     -0.024592
  C      -7.621441      1.814815      0.333982
  C      -7.212791      0.868863      1.268590
  F      -8.073431     -0.119095      1.566077
  C      -5.958148      0.936969      1.903024
  C      -5.520906     -0.094353      2.886774
  O      -5.973653     -1.237418      2.904947
  N      -4.515594      0.313750      3.762262
  C      -3.995782     -0.580272      4.618453
  C      -5.112336      1.981028      1.520438
  C      -7.470007      9.673474     -1.382655
  C      -7.142970      8.390308     -0.652486
  O      -7.538467      7.306036     -1.078421
  C      -6.320717      8.468968      0.590531
  C      -5.702498      9.655979      1.021669
  C      -4.918279      9.659050      2.169892
  C      -4.738845      8.474135      2.882410
  F      -3.983883      8.543328      3.997019
  C      -5.338510      7.266132      2.490055
  C      -5.190385      5.930947      3.164091
  O      -6.048070      5.060853      2.977167
  N      -4.045429      5.783051      3.928528
  C      -3.738642      4.544874      4.237901
  C      -6.141549      7.306546      1.347005
  C     -12.937156     -1.340365      2.318491
  C     -11.843602     -1.351404      3.366999
  O     -11.684868     -2.329594      4.093134
  C     -10.967378     -0.149045      3.489886
  C     -11.131769      0.989204      2.680175
  C     -10.289310      2.084579      2.827578
  C      -9.267591      2.033195      3.773197
  F      -8.480817      3.121572      3.886332
  C      -9.064860      0.919637      4.602745
  C      -7.995984      0.832062      5.658993
  O      -8.207273      0.169942      6.686374
  N      -6.815431      1.459363      5.342620
  C      -6.088237      1.884501      6.350742
  C      -9.945233     -0.153680      4.447487
  H      -5.749954      5.415665     -0.874934
  H      -3.984351      5.604163     -1.109099
  H      -4.882340      4.264874     -1.899526
  H      -7.078297      3.579744     -0.757319
  H      -8.617504      1.730376     -0.100194
  H      -4.285273     -1.638223      4.653032
  H      -4.107145      2.050882      1.940510
  H      -7.956880     10.397133     -0.712058
  H      -6.548618     10.147448     -1.755566
  H      -8.127980      9.449789     -2.228931
  H      -5.826390     10.583851      0.462715
  H      -4.436169     10.568252      2.530268
  H      -4.417329      3.748806      3.754732
  H      -6.641803      6.387152      1.044542
  H     -13.486886     -2.286269      2.367077
  H     -12.511134     -1.213657      1.311514
  H     -13.631338     -0.502615      2.484740
  H     -11.923800      1.027495      1.931959
  H     -10.403645      2.984332      2.221986
  H      -6.550745      1.966929      7.353032
  H      -9.821035     -1.025752      5.090596
  N      -2.021650      1.770525      3.465142
  N      -1.165445      1.753409      2.587957
  H      -0.608180      0.878793      2.555850
89
Coordinates from ORCA-job orca E -6724.205440897578
  N      -3.090920      0.013303      5.394903
  Mo     -3.331781      1.954935      4.700886
  N      -4.808965      2.268063      6.247257
  C      -4.220679      2.915183      7.415116
  C      -2.868985      2.284289      7.727101
  N      -2.009235      2.077821      6.497410
  C      -1.251298      0.789021      6.624549
  C      -2.216914     -0.387482      6.462212
  C      -1.050246      3.215650      6.289838
  C      -1.816542      4.463915      5.862484
  N      -2.846590      3.964712      4.985678
  H      -1.652418     -1.302183      6.220405
  H      -2.787019     -0.581906      7.386316
  H      -0.517461      0.774247      5.808892
  H      -0.717770      0.757845      7.587893
  H      -2.255139      4.998259      6.721534
  H      -1.148033      5.168069      5.342263
  H      -0.462585      3.377422      7.207741
  H      -0.374742      2.907468      5.481784
  H      -4.861817      2.804430      8.306454
  H      -4.118279      3.996840      7.230760
  H      -3.043030      1.295188      8.166758
  H      -2.298766      2.882791      8.454692
  C      -4.818425      4.860414     -0.967158
  C      -4.507349      3.973721      0.214393
  O      -3.467386      4.113212      0.855822
  C      -5.480211      2.897298      0.574564
  C      -6.753300      2.800086     -0.008419
  C      -7.616397      1.770730      0.354042
  C      -7.202020      0.828991      1.290612
  F      -8.059221     -0.159452      1.594751
  C      -5.945513      0.902963      1.920288
  C      -5.499923     -0.125064      2.903945
  O      -5.943904     -1.271676      2.922720
  N      -4.496585      0.290435      3.777966
  C      -3.969082     -0.596750      4.636670
  C      -5.105404      1.950093      1.533491
  C      -7.524640      9.659719     -1.359817
  C      -7.191117      8.376063     -0.633547
  O      -7.593153      7.292531     -1.055167
  C      -6.354990      8.452713      0.600362
  C      -5.732228      9.639155      1.026558
  C      -4.934338      9.640250      2.165208
  C      -4.745920      8.454067      2.873562
  F      -3.976590      8.522838      3.978065
  C      -5.350404      7.246388      2.485912
  C      -5.195713      5.909120      3.154021
  O      -6.046018      5.033726      2.960500
  N      -4.053740      5.765066      3.923937
  C      -3.742854      4.529056      4.233842
  C      -6.166769      7.289254      1.352359
  C     -12.914512     -1.274714      2.251285
  C     -11.841628     -1.290100      3.320990
  O     -11.704782     -2.267257      4.053056
  C     -10.961154     -0.092766      3.459679
  C     -11.106930      1.047078      2.649073
  C     -10.261319      2.138490      2.810563
  C      -9.254241      2.079913      3.771454
  F      -8.465974      3.165079      3.902621
  C      -9.068276      0.961840      4.599558
  C      -8.009286      0.870986      5.665567
  O      -8.244529      0.234425      6.703531
  N      -6.812753      1.466330      5.344442
  C      -6.083786      1.889641      6.352942
  C      -9.952407     -0.105537      4.431565
  H      -5.772608      5.393965     -0.839077
  H      -4.010566      5.589877     -1.089042
  H      -4.911545      4.254468     -1.881897
  H      -7.083772      3.535691     -0.742023
  H      -8.613527      1.681539     -0.076670
  H      -4.249487     -1.657048      4.677221
  H      -4.099534      2.024946      1.951202
  H      -8.007729     10.382530     -0.685479
  H      -6.606907     10.135594     -1.739237
  H      -8.188903      9.435776     -2.201121
  H      -5.862846     10.568125      0.470950
  H      -4.447763     10.548755      2.521322
  H      -4.412568      3.726323      3.748841
  H      -6.669671      6.370233      1.053224
  H     -13.467918     -2.219010      2.288430
  H     -12.468790     -1.148189      1.252902
  H     -13.609647     -0.435220      2.404482
  H     -11.887948      1.090331      1.889645
  H     -10.362817      3.039707      2.205002
  H      -6.549859      1.983700      7.352462
  H      -9.843136     -0.980570      5.073439
  N      -2.010763      1.763205      3.468193
  N      -1.152168      1.750550      2.593267
  H      -0.649547      0.847176      2.505276
89
Coordinates from ORCA-job orca E -6724.205753875111
  N      -3.074587      0.010115      5.403119
  Mo     -3.322819      1.949414      4.703534
  N      -4.804183      2.261839      6.251102
  C      -4.216057      2.906939      7.419727
  C      -2.861246      2.280784      7.728450
  N      -2.000516      2.080038      6.498646
  C      -1.234746      0.796308      6.625158
  C      -2.193064     -0.386660      6.466571
  C      -1.048182      3.223305      6.290424
  C      -1.822418      4.466621      5.862856
  N      -2.848514      3.959659      4.985564
  H      -1.622765     -1.296552      6.220463
  H      -2.757624     -0.587002      7.392638
  H      -0.503458      0.785229      5.807155
  H      -0.698153      0.769612      7.587011
  H      -2.264771      4.997585      6.722061
  H      -1.159145      5.175713      5.342829
  H      -0.460562      3.388891      7.207642
  H      -0.371748      2.918258      5.481927
  H      -4.854507      2.789541      8.312257
  H      -4.118767      3.990065      7.240307
  H      -3.031457      1.289735      8.165273
  H      -2.293048      2.879301      8.457533
  C      -4.835627      4.837607     -0.964530
  C      -4.515667      3.950849      0.215006
  O      -3.473928      4.094917      0.852161
  C      -5.485630      2.874287      0.581887
  C      -6.760395      2.773711      0.003322
  C      -7.622333      1.747052      0.374749
  C      -7.205883      0.811240      1.316437
  F      -8.063266     -0.173164      1.632141
  C      -5.946548      0.886901      1.939660
  C      -5.495837     -0.138621      2.923423
  O      -5.937470     -1.285957      2.946535
  N      -4.490574      0.280497      3.793595
  C      -3.957030     -0.603214      4.652989
  C      -5.107439      1.931625      1.543877
  C      -7.549058      9.659787     -1.347209
  C      -7.210780      8.375115     -0.624929
  O      -7.612361      7.291818     -1.047359
  C      -6.367929      8.449816      0.604651
  C      -5.743384      9.635425      1.030524
  C      -4.938137      9.633318      2.163907
  C      -4.743995      8.445019      2.867562
  F      -3.966399      8.511648      3.966075
  C      -5.350858      7.238088      2.480175
  C      -5.191851      5.897418      3.140414
  O      -6.034922      5.017697      2.934591
  N      -4.056430      5.755408      3.919570
  C      -3.744286      4.519788      4.229196
  C      -6.174540      7.284708      1.352148
  C     -12.885461     -1.250194      2.199048
  C     -11.827717     -1.265241      3.283700
  O     -11.690451     -2.248753      4.007086
  C     -10.955063     -0.064292      3.440660
  C     -11.104279      1.083448      2.642453
  C     -10.267724      2.179532      2.821225
  C      -9.264902      2.115970      3.786366
  F      -8.488006      3.206123      3.940170
  C      -9.073475      0.987824      4.599455
  C      -8.015454      0.893670      5.666251
  O      -8.259025      0.267124      6.708203
  N      -6.811912      1.473938      5.341806
  C      -6.083163      1.897877      6.350325
  C      -9.949881     -0.082877      4.416295
  H      -5.793327      5.364335     -0.835311
  H      -4.033276      5.572911     -1.087483
  H      -4.925833      4.232056     -1.879851
  H      -7.093144      3.505756     -0.732850
  H      -8.621475      1.655915     -0.050824
  H      -4.232399     -1.664643      4.698418
  H      -4.099468      2.007344      1.956895
  H      -8.035179     10.378608     -0.670762
  H      -6.633864     10.141197     -1.725596
  H      -8.212894      9.435468     -2.188768
  H      -5.878019     10.565847      0.478320
  H      -4.449237     10.540765      2.519430
  H      -4.407150      3.715023      3.740843
  H      -6.679105      6.366406      1.053446
  H     -13.427920     -2.201363      2.217496
  H     -12.427340     -1.106915      1.208595
  H     -13.593074     -0.421103      2.351456
  H     -11.882234      1.130043      1.880147
  H     -10.373167      3.087164      2.226296
  H      -6.553564      1.999626      7.347277
  H      -9.838233     -0.965610      5.047091
  N      -2.001667      1.754970      3.472265
  N      -1.137169      1.738492      2.603491
  H      -0.693862      0.810724      2.464171
89
Coordinates from ORCA-job orca E -6724.206034964056
  N      -3.058138      0.005645      5.407298
  Mo     -3.318664      1.944208      4.706391
  N      -4.798578      2.251072      6.262838
  C      -4.207343      2.893261      7.430775
  C      -2.848441      2.271731      7.730287
  N      -1.991053      2.080539      6.497078
  C      -1.215457      0.802534      6.617918
  C      -2.166082     -0.387091      6.463619
  C      -1.047670      3.230811      6.287885
  C      -1.833032      4.468496      5.864506
  N      -2.856999      3.953974      4.989053
  H      -1.590149     -1.291502      6.210411
  H      -2.722413     -0.595630      7.392720
  H      -0.488985      0.797800      5.795665
  H      -0.673177      0.778322      7.576659
  H      -2.277246      4.994401      6.725831
  H      -1.177483      5.183859      5.343388
  H      -0.458316      3.399533      7.203378
  H      -0.371608      2.931674      5.476876
  H      -4.840057      2.767988      8.326436
  H      -4.115581      3.978104      7.257798
  H      -3.012930      1.277632      8.162214
  H      -2.280086      2.868766      8.460363
  C      -4.842192      4.827026     -0.941662
  C      -4.517853      3.934203      0.232475
  O      -3.471394      4.071817      0.863036
  C      -5.484386      2.853740      0.594718
  C      -6.759029      2.751209      0.016184
  C      -7.618633      1.722911      0.387380
  C      -7.200917      0.788370      1.329849
  F      -8.056884     -0.196535      1.647630
  C      -5.941668      0.865558      1.952459
  C      -5.487035     -0.159215      2.935086
  O      -5.920492     -1.309587      2.955779
  N      -4.485085      0.266159      3.805454
  C      -3.939886     -0.613746      4.661818
  C      -5.104201      1.910977      1.555558
  C      -7.586399      9.645642     -1.334138
  C      -7.242641      8.361201     -0.614120
  O      -7.650095      7.278124     -1.030981
  C      -6.390932      8.436575      0.609489
  C      -5.760858      9.621412      1.029218
  C      -4.946792      9.618494      2.156157
  C      -4.749637      8.430684      2.860062
  F      -3.961882      8.497155      3.951089
  C      -5.362626      7.224765      2.479348
  C      -5.201390      5.883392      3.137752
  O      -6.038715      5.000135      2.923173
  N      -4.070583      5.743936      3.924312
  C      -3.754681      4.508328      4.230300
  C      -6.194103      7.272240      1.356986
  C     -12.859991     -1.213266      2.153619
  C     -11.818380     -1.225655      3.253617
  O     -11.700910     -2.201964      3.989986
  C     -10.946783     -0.025168      3.419618
  C     -11.085259      1.120904      2.617493
  C     -10.250960      2.217513      2.804751
  C      -9.260795      2.154835      3.782723
  F      -8.486217      3.245087      3.949419
  C      -9.078700      1.027169      4.597923
  C      -8.030198      0.936361      5.674210
  O      -8.292500      0.333666      6.725535
  N      -6.814293      1.489571      5.347202
  C      -6.082747      1.908435      6.356442
  C      -9.953320     -0.043371      4.407347
  H      -5.800521      5.351374     -0.808244
  H      -4.041538      5.564488     -1.062678
  H      -4.933046      4.226364     -1.860178
  H      -7.092828      3.482907     -0.719723
  H      -8.617828      1.629494     -0.037532
  H      -4.202729     -1.678316      4.707507
  H      -4.096481      1.987937      1.968844
  H      -8.071555     10.362523     -0.654929
  H      -6.674503     10.130212     -1.716074
  H      -8.253535      9.420302     -2.172796
  H      -5.897931     10.551356      0.476844
  H      -4.452589     10.524968      2.506630
  H      -4.410236      3.700495      3.738037
  H      -6.702291      6.354464      1.062875
  H     -13.404153     -2.163502      2.167743
  H     -12.386773     -1.074988      1.169656
  H     -13.568922     -0.382724      2.291374
  H     -11.853578      1.166244      1.845476
  H     -10.348859      3.124106      2.207080
  H      -6.556611      2.021487      7.350636
  H      -9.850395     -0.925888      5.039851
  N      -2.000138      1.747558      3.473980
  N      -1.128116      1.724086      2.612495
  H      -0.747324      0.778529      2.419492
89
Coordinates from ORCA-job orca E -6724.206288466035
  N      -3.049522      0.003800      5.410306
  Mo     -3.319746      1.942030      4.707746
  N      -4.795154      2.241384      6.276325
  C      -4.199395      2.880529      7.442826
  C      -2.836607      2.262041      7.731027
  N      -1.984686      2.081323      6.492978
  C      -1.199559      0.808261      6.605571
  C      -2.143958     -0.386796      6.455521
  C      -1.049478      3.238029      6.282901
  C      -1.844659      4.470962      5.864424
  N      -2.868723      3.950358      4.992751
  H      -1.565036     -1.286605      6.192575
  H      -2.689301     -0.604221      7.389100
  H      -0.478305      0.810460      5.778847
  H      -0.651078      0.784644      7.560773
  H      -2.288444      4.993603      6.727846
  H      -1.196251      5.190671      5.340335
  H      -0.458135      3.409143      7.196642
  H      -0.374043      2.944778      5.469274
  H      -4.825619      2.748133      8.342123
  H      -4.112149      3.966915      7.276412
  H      -2.996594      1.264480      8.156377
  H      -2.266202      2.855471      8.462335
  C      -4.846033      4.817693     -0.924314
  C      -4.518445      3.917949      0.243936
  O      -3.474267      4.057215      0.877835
  C      -5.484892      2.837026      0.603205
  C      -6.759190      2.734178      0.023808
  C      -7.619142      1.706798      0.396126
  C      -7.202785      0.774427      1.341285
  F      -8.059468     -0.209027      1.661981
  C      -5.944103      0.851740      1.964661
  C      -5.489160     -0.171107      2.949334
  O      -5.917652     -1.323221      2.969843
  N      -4.488991      0.258872      3.818864
  C      -3.932127     -0.619350      4.669784
  C      -5.105665      1.895387      1.565563
  C      -7.603474      9.642058     -1.328312
  C      -7.259059      8.357040     -0.609734
  O      -7.666414      7.274177     -1.026772
  C      -6.403155      8.431853      0.611194
  C      -5.769124      9.615444      1.028479
  C      -4.951050      9.610501      2.152391
  C      -4.753926      8.422507      2.856078
  F      -3.961007      8.487512      3.943345
  C      -5.371275      7.217983      2.478407
  C      -5.209802      5.875298      3.134565
  O      -6.042720      4.990046      2.910567
  N      -4.085181      5.736854      3.930306
  C      -3.767211      4.500204      4.231350
  C      -6.205892      7.267378      1.358303
  C     -12.829832     -1.199935      2.118926
  C     -11.809898     -1.201239      3.238836
  O     -11.696177     -2.175959      3.977776
  C     -10.941004      0.000695      3.409046
  C     -11.075470      1.145146      2.604101
  C     -10.245404      2.244157      2.796392
  C      -9.262920      2.184389      3.781925
  F      -8.491593      3.276190      3.956616
  C      -9.083628      1.058090      4.598625
  C      -8.041586      0.971014      5.681405
  O      -8.316818      0.387452      6.740390
  N      -6.818413      1.507382      5.354116
  C      -6.083980      1.920180      6.364612
  C      -9.954527     -0.014829      4.403901
  H      -5.808369      5.334245     -0.790192
  H      -4.050047      5.561326     -1.038112
  H      -4.930158      4.222999     -1.847340
  H      -7.091790      3.464970     -0.713416
  H      -8.618073      1.612170     -0.029103
  H      -4.184271     -1.686595      4.713909
  H      -4.098405      1.972382      1.979835
  H      -8.092438     10.355429     -0.648110
  H      -6.692322     10.130630     -1.706634
  H      -8.268039      9.417023     -2.169068
  H      -5.906383     10.545443      0.476279
  H      -4.453081     10.515660      2.500880
  H      -4.417858      3.691940      3.734865
  H      -6.716105      6.350233      1.065798
  H     -13.365582     -2.155022      2.123818
  H     -12.338780     -1.058856      1.144123
  H     -13.549092     -0.375963      2.241298
  H     -11.837833      1.187843      1.826090
  H     -10.340977      3.149982      2.197177
  H      -6.560633      2.043133      7.356384
  H      -9.854892     -0.896629      5.037845
  N      -2.004129      1.737678      3.474673
  N      -1.121371      1.698757      2.624579
  H      -0.808273      0.740352      2.380713
89
Coordinates from ORCA-job orca E -6724.206505803513
  N      -3.043187      0.005926      5.412472
  Mo     -3.320703      1.943863      4.706772
  N      -4.793339      2.229685      6.286899
  C      -4.195073      2.865500      7.453350
  C      -2.828258      2.250743      7.730871
  N      -1.980759      2.084718      6.488354
  C      -1.183960      0.817532      6.590569
  C      -2.120668     -0.383883      6.442414
  C      -1.054978      3.249634      6.280439
  C      -1.860192      4.477648      5.866810
  N      -2.883973      3.951089      4.998400
  H      -1.539045     -1.278055      6.166128
  H      -2.651968     -0.613381      7.381303
  H      -0.466922      0.829378      5.760372
  H      -0.630298      0.793463      7.542731
  H      -2.304125      4.997295      6.731800
  H      -1.218666      5.201554      5.339914
  H      -0.463585      3.422643      7.193773
  H      -0.378203      2.964308      5.465183
  H      -4.816075      2.725205      8.355143
  H      -4.112782      3.953416      7.294271
  H      -2.984154      1.248472      8.146338
  H      -2.256749      2.838535      8.465752
  C      -4.838279      4.797903     -0.927176
  C      -4.518645      3.906125      0.249480
  O      -3.475959      4.045528      0.885844
  C      -5.486936      2.826899      0.608242
  C      -6.760277      2.722917      0.026843
  C      -7.621905      1.697992      0.402144
  C      -7.208051      0.769283      1.351809
  F      -8.065553     -0.212723      1.675348
  C      -5.950263      0.847119      1.976835
  C      -5.496362     -0.173225      2.964889
  O      -5.926017     -1.324717      2.990160
  N      -4.496585      0.259662      3.832974
  C      -3.928216     -0.618839      4.676926
  C      -5.110049      1.888088      1.574700
  C      -7.598115      9.648658     -1.332450
  C      -7.250002      8.361737     -0.619128
  O      -7.652512      7.278964     -1.040752
  C      -6.401018      8.435828      0.606882
  C      -5.771203      9.619335      1.030880
  C      -4.959035      9.612133      2.158997
  C      -4.763616      8.422549      2.860377
  F      -3.976069      8.485735      3.951701
  C      -5.377088      7.218109      2.476461
  C      -5.215491      5.872794      3.127852
  O      -6.040961      4.984483      2.888385
  N      -4.100770      5.735701      3.937580
  C      -3.780922      4.497372      4.232033
  C      -6.205745      7.269691      1.351950
  C     -12.815217     -1.197721      2.102933
  C     -11.793654     -1.200478      3.221067
  O     -11.679483     -2.175019      3.960127
  C     -10.936976      0.008809      3.402175
  C     -11.086232      1.160882      2.610726
  C     -10.267226      2.266311      2.812898
  C      -9.280934      2.205204      3.794228
  F      -8.519329      3.302427      3.979876
  C      -9.087236      1.072806      4.598043
  C      -8.044097      0.983449      5.679701
  O      -8.317557      0.393039      6.735920
  N      -6.822201      1.522362      5.355175
  C      -6.085655      1.926086      6.368716
  C      -9.947788     -0.007311      4.394346
  H      -5.804204      5.310545     -0.806066
  H      -4.044004      5.543787     -1.037914
  H      -4.910646      4.196945     -1.847200
  H      -7.090694      3.451533     -0.713452
  H      -8.620185      1.601985     -0.024209
  H      -4.172810     -1.687950      4.717730
  H      -4.103023      1.965304      1.989786
  H      -8.097781     10.352612     -0.650139
  H      -6.688198     10.147324     -1.700105
  H      -8.254681      9.424725     -2.179731
  H      -5.907320     10.550497      0.480454
  H      -4.463998     10.516879      2.512714
  H      -4.426977      3.691625      3.728900
  H      -6.712187      6.352126      1.054289
  H     -13.343351     -2.157060      2.099979
  H     -12.326316     -1.044119      1.129013
  H     -13.541299     -0.380947      2.233265
  H     -11.851320      1.204575      1.835464
  H     -10.374174      3.178081      2.224646
  H      -6.565186      2.054115      7.358558
  H      -9.837402     -0.894550      5.018720
  N      -2.003453      1.729506      3.478492
  N      -1.103189      1.667826      2.648512
  H      -0.854721      0.702084      2.362566
89
Coordinates from ORCA-job orca E -6724.206678469354
  N      -3.034975      0.004961      5.419798
  Mo     -3.326194      1.942463      4.708996
  N      -4.788204      2.217375      6.304674
  C      -4.183361      2.849596      7.469492
  C      -2.811413      2.240235      7.731365
  N      -1.973132      2.088651      6.481134
  C      -1.163361      0.828275      6.571340
  C      -2.091772     -0.380382      6.431578
  C      -1.059111      3.262498      6.271189
  C      -1.877065      4.483983      5.863423
  N      -2.902487      3.949039      5.002379
  H      -1.508086     -1.269233      6.142537
  H      -2.605298     -0.618712      7.378281
  H      -0.454672      0.848754      5.734238
  H      -0.599981      0.806772      7.517806
  H      -2.318986      5.001677      6.730510
  H      -1.245077      5.211924      5.330446
  H      -0.465505      3.439113      7.182352
  H      -0.383150      2.984927      5.452636
  H      -4.796226      2.702138      8.375701
  H      -4.107104      3.938812      7.315796
  H      -2.959127      1.234036      8.139898
  H      -2.237086      2.825081      8.466349
  C      -4.857890      4.779166     -0.909204
  C      -4.532356      3.881659      0.261064
  O      -3.486745      4.018653      0.893683
  C      -5.497533      2.799379      0.619105
  C      -6.769811      2.689297      0.036558
  C      -7.627399      1.660595      0.411712
  C      -7.210445      0.735219      1.363126
  F      -8.063664     -0.250795      1.686159
  C      -5.954465      0.820384      1.990828
  C      -5.497879     -0.193431      2.984670
  O      -5.920367     -1.347672      3.012477
  N      -4.503077      0.248719      3.852749
  C      -3.917800     -0.626571      4.688970
  C      -5.118104      1.863678      1.587609
  C      -7.603062      9.658652     -1.326061
  C      -7.260578      8.369093     -0.614820
  O      -7.665374      7.288365     -1.039220
  C      -6.411787      8.438400      0.611739
  C      -5.779048      9.619331      1.038701
  C      -4.968204      9.607613      2.167690
  C      -4.777241      8.416305      2.867068
  F      -3.990386      8.475331      3.959319
  C      -5.393223      7.214200      2.480216
  C      -5.234571      5.867166      3.128972
  O      -6.057497      4.979058      2.881823
  N      -4.123892      5.728257      3.945614
  C      -3.801376      4.488993      4.233204
  C      -6.220068      7.270116      1.354410
  C     -12.788656     -1.176347      2.072616
  C     -11.789703     -1.165994      3.210866
  O     -11.688782     -2.132560      3.962235
  C     -10.928155      0.040407      3.386845
  C     -11.061983      1.184126      2.580404
  C     -10.238725      2.286890      2.778837
  C      -9.263044      2.231137      3.770801
  F      -8.495145      3.325507      3.950512
  C      -9.084800      1.107862      4.590287
  C      -8.053945      1.022857      5.684163
  O      -8.344998      0.449644      6.745612
  N      -6.825152      1.547065      5.365190
  C      -6.084511      1.935180      6.383322
  C      -9.950103      0.030418      4.390087
  H      -5.825875      5.286509     -0.782864
  H      -4.066878      5.528971     -1.016546
  H      -4.928647      4.183274     -1.832643
  H      -7.102291      3.415325     -0.705285
  H      -8.624483      1.559388     -0.016109
  H      -4.149014     -1.698850      4.724905
  H      -4.112323      1.946770      2.004552
  H      -8.105311     10.359767     -0.642665
  H      -6.690799     10.157900     -1.686866
  H      -8.255852      9.439160     -2.177348
  H      -5.912069     10.551946      0.490068
  H      -4.470861     10.510168      2.523723
  H      -4.443625      3.682508      3.726605
  H      -6.727389      6.354016      1.054045
  H     -13.316160     -2.136030      2.069374
  H     -12.280988     -1.031933      1.106964
  H     -13.517891     -0.359128      2.180755
  H     -11.818513      1.223730      1.796584
  H     -10.334779      3.192865      2.179888
  H      -6.564388      2.068716      7.372088
  H      -9.851812     -0.849562      5.026571
  N      -2.011353      1.718723      3.480856
  N      -1.094643      1.636160      2.670546
  H      -0.905144      0.670959      2.340993
89
Coordinates from ORCA-job orca E -6724.206794131443
  N      -3.028949      0.007504      5.421024
  Mo     -3.329221      1.943567      4.702803
  N      -4.792101      2.203505      6.303172
  C      -4.188085      2.834090      7.469812
  C      -2.811910      2.232704      7.724806
  N      -1.974414      2.096724      6.472548
  C      -1.151577      0.844011      6.554775
  C      -2.068165     -0.374185      6.417335
  C      -1.072764      3.281025      6.266309
  C      -1.902496      4.495408      5.860387
  N      -2.924951      3.951234      5.001559
  H      -1.478269     -1.254273      6.114544
  H      -2.566256     -0.625073      7.369093
  H      -0.446997      0.873882      5.714435
  H      -0.583260      0.826367      7.498411
  H      -2.347360      5.009917      6.727873
  H      -1.278347      5.228702      5.325460
  H      -0.482082      3.461127      7.178636
  H      -0.393195      3.012321      5.447782
  H      -4.797801      2.678695      8.376757
  H      -4.119470      3.924449      7.320411
  H      -2.951907      1.222516      8.125973
  H      -2.240800      2.815935      8.463609
  C      -4.831350      4.773381     -0.904059
  C      -4.506331      3.865308      0.257554
  O      -3.462841      3.999619      0.894888
  C      -5.475511      2.785050      0.612295
  C      -6.744790      2.675320      0.023504
  C      -7.605876      1.648285      0.396213
  C      -7.195686      0.725182      1.352810
  F      -8.053290     -0.257115      1.675041
  C      -5.942795      0.810284      1.986805
  C      -5.493433     -0.198783      2.989178
  O      -5.918699     -1.352074      3.021424
  N      -4.501470      0.245487      3.858744
  C      -3.908903     -0.628591      4.692310
  C      -5.102620      1.850609      1.584393
  C      -7.571277      9.693191     -1.335226
  C      -7.235762      8.398101     -0.630695
  O      -7.635595      7.320550     -1.067703
  C      -6.402953      8.458375      0.607406
  C      -5.780668      9.637587      1.054091
  C      -4.985269      9.618615      2.193967
  C      -4.799260      8.421516      2.884529
  F      -4.028192      8.473733      3.988470
  C      -5.404665      7.220479      2.477587
  C      -5.248315      5.868145      3.115647
  O      -6.063225      4.978479      2.850453
  N      -4.146273      5.726522      3.944838
  C      -3.821639      4.486422      4.225413
  C      -6.216519      7.283673      1.341180
  C     -12.826122     -1.184316      2.113720
  C     -11.821273     -1.169408      3.246912
  O     -11.726115     -2.127412      4.010037
  C     -10.950582      0.032646      3.405632
  C     -11.081391      1.169405      2.588670
  C     -10.248424      2.267569      2.770819
  C      -9.266410      2.214601      3.756879
  F      -8.489067      3.305227      3.917558
  C      -9.091539      1.098842      4.587498
  C      -8.058035      1.016781      5.679606
  O      -8.348678      0.444840      6.742311
  N      -6.831438      1.543750      5.359331
  C      -6.089435      1.927460      6.379501
  C      -9.966466      0.026085      4.402876
  H      -5.800941      5.276834     -0.774670
  H      -4.041787      5.525948     -1.002164
  H      -4.897969      4.185894     -1.833207
  H      -7.072833      3.400196     -0.721530
  H      -8.600945      1.548376     -0.036522
  H      -4.134553     -1.702214      4.724123
  H      -4.098231      1.933592      2.005098
  H      -8.085138     10.386097     -0.651951
  H      -6.655061     10.198096     -1.677738
  H      -8.211398      9.480560     -2.197794
  H      -5.909928     10.575003      0.512745
  H      -4.496665     10.519832      2.565280
  H      -4.457402      3.680257      3.711431
  H      -6.715191      6.368253      1.024853
  H     -13.359502     -2.140746      2.121887
  H     -12.323080     -1.050512      1.144154
  H     -13.550051     -0.361954      2.219506
  H     -11.843106      1.207333      1.809713
  H     -10.342086      3.168536      2.163879
  H      -6.569597      2.061521      7.367874
  H      -9.870833     -0.847295      5.048863
  N      -2.006360      1.715640      3.484703
  N      -1.067195      1.616771      2.702120
  H      -0.925598      0.659097      2.329479
89
Coordinates from ORCA-job orca E -6724.206933892619
  N      -3.020721      0.009032      5.441901
  Mo     -3.329643      1.939006      4.701995
  N      -4.788810      2.201111      6.302347
  C      -4.183570      2.833513      7.468480
  C      -2.803998      2.239768      7.719915
  N      -1.968978      2.109579      6.464984
  C      -1.134267      0.864514      6.547162
  C      -2.040617     -0.362783      6.422909
  C      -1.077936      3.301137      6.253452
  C      -1.917206      4.507190      5.841946
  N      -2.938364      3.950510      4.989752
  H      -1.447103     -1.237513      6.112214
  H      -2.521533     -0.616587      7.382640
  H      -0.435156      0.896508      5.702260
  H      -0.559661      0.858203      7.487160
  H      -2.363231      5.025546      6.706700
  H      -1.299548      5.240773      5.299889
  H      -0.489364      3.489480      7.165402
  H      -0.395968      3.034493      5.436208
  H      -4.791305      2.677242      8.376488
  H      -4.119982      3.923730      7.316011
  H      -2.935781      1.228931      8.122143
  H      -2.234916      2.826909      8.457225
  C      -4.870157      4.723787     -0.906317
  C      -4.533758      3.818947      0.253988
  O      -3.478663      3.948145      0.873423
  C      -5.498633      2.739082      0.622967
  C      -6.769905      2.619784      0.040763
  C      -7.625351      1.591406      0.423677
  C      -7.207600      0.676611      1.385131
  F      -8.060309     -0.306451      1.717138
  C      -5.952300      0.772373      2.013152
  C      -5.495704     -0.224530      3.023929
  O      -5.920017     -1.377950      3.070992
  N      -4.500533      0.229621      3.884004
  C      -3.897584     -0.636960      4.719301
  C      -5.118177      1.813057      1.599937
  C      -7.540127      9.754805     -1.325904
  C      -7.218212      8.450549     -0.631730
  O      -7.616778      7.379535     -1.085660
  C      -6.395364      8.493092      0.613948
  C      -5.782662      9.667505      1.085575
  C      -4.999267      9.634489      2.233568
  C      -4.815072      8.427271      2.906661
  F      -4.057566      8.466117      4.020645
  C      -5.409147      7.229669      2.472873
  C      -5.252760      5.868714      3.092040
  O      -6.061253      4.979187      2.809318
  N      -4.154999      5.720580      3.926677
  C      -3.833229      4.480036      4.206320
  C      -6.210527      7.307354      1.330019
  C     -12.823778     -1.171183      2.095461
  C     -11.818299     -1.157911      3.228609
  O     -11.724845     -2.116322      3.991502
  C     -10.944912      0.042107      3.386126
  C     -11.071898      1.178211      2.567324
  C     -10.236039      2.273951      2.749492
  C      -9.254424      2.220379      3.736511
  F      -8.475616      3.310324      3.891402
  C      -9.083520      1.105340      4.569781
  C      -8.051840      1.017283      5.663843
  O      -8.341645      0.428600      6.717766
  N      -6.828537      1.555593      5.352852
  C      -6.086546      1.926238      6.378358
  C      -9.962161      0.035449      4.384486
  H      -5.838271      5.227537     -0.768824
  H      -4.081543      5.476099     -1.013571
  H      -4.944625      4.133851     -1.833374
  H      -7.104816      3.337833     -0.707913
  H      -8.621752      1.485905     -0.004576
  H      -4.118963     -1.711402      4.753749
  H      -4.111585      1.903726      2.014480
  H      -8.058618     10.442367     -0.640686
  H      -6.617429     10.258912     -1.651967
  H      -8.171445      9.554968     -2.197946
  H      -5.910455     10.613120      0.558324
  H      -4.519589     10.532188      2.624470
  H      -4.466428      3.672841      3.691840
  H      -6.702404      6.395273      0.994141
  H     -13.355787     -2.128373      2.101180
  H     -12.323071     -1.031530      1.125632
  H     -13.548892     -0.350469      2.207093
  H     -11.833164      1.217553      1.787966
  H     -10.327308      3.174750      2.142000
  H      -6.565422      2.050828      7.368422
  H      -9.868656     -0.836270      5.033082
  N      -2.001751      1.702347      3.491476
  N      -1.043602      1.591338      2.733331
  H      -0.931057      0.641117      2.332592
89
Coordinates from ORCA-job orca E -6724.207139302263
  N      -3.015193      0.011441      5.461338
  Mo     -3.327628      1.932180      4.694332
  N      -4.793857      2.203134      6.281502
  C      -4.194425      2.841759      7.448785
  C      -2.813094      2.257501      7.708945
  N      -1.972343      2.126034      6.457542
  C      -1.128320      0.888017      6.549265
  C      -2.024318     -0.348132      6.436420
  C      -1.089803      3.323130      6.241429
  C      -1.935929      4.520290      5.817801
  N      -2.950825      3.950693      4.966657
  H      -1.424762     -1.218228      6.125119
  H      -2.496125     -0.600236      7.400949
  H      -0.430549      0.917925      5.703123
  H      -0.552323      0.896239      7.488408
  H      -2.388279      5.042243      6.677286
  H      -1.321406      5.254420      5.273001
  H      -0.507010      3.521309      7.154898
  H      -0.402438      3.055860      5.428876
  H      -4.806362      2.687418      8.354102
  H      -4.135523      3.931027      7.288909
  H      -2.937414      1.248668      8.118515
  H      -2.251762      2.854362      8.444505
  C      -4.887176      4.680546     -0.918446
  C      -4.536872      3.772234      0.234555
  O      -3.474045      3.900014      0.841104
  C      -5.494769      2.688382      0.610609
  C      -6.763117      2.554734      0.025599
  C      -7.612112      1.522613      0.413050
  C      -7.191768      0.619098      1.384218
  F      -8.039242     -0.366303      1.721267
  C      -5.938834      0.729853      2.014728
  C      -5.479289     -0.253774      3.036339
  O      -5.900608     -1.407963      3.095520
  N      -4.488044      0.212073      3.894372
  C      -3.883985     -0.645411      4.739817
  C      -5.110843      1.772733      1.595485
  C      -7.484454      9.857728     -1.308094
  C      -7.179794      8.538726     -0.633996
  O      -7.580195      7.479257     -1.112507
  C      -6.375897      8.552740      0.624880
  C      -5.782596      9.719150      1.138635
  C      -5.019686      9.663066      2.299612
  C      -4.835748      8.439728      2.943042
  F      -4.100891      8.456295      4.072669
  C      -5.408732      7.248441      2.464900
  C      -5.250704      5.873930      3.052292
  O      -6.050176      4.985605      2.742381
  N      -4.158676      5.715825      3.893048
  C      -3.841866      4.474971      4.174523
  C      -6.191516      7.349487      1.311122
  C     -12.881429     -1.177971      2.150284
  C     -11.861967     -1.161552      3.271453
  O     -11.774832     -2.109010      4.048679
  C     -10.968462      0.026776      3.398884
  C     -11.080160      1.146914      2.555859
  C     -10.225635      2.232024      2.711882
  C      -9.241047      2.185149      3.697063
  F      -8.447430      3.267379      3.822088
  C      -9.084952      1.085288      4.553894
  C      -8.051229      1.001862      5.646921
  O      -8.339488      0.413604      6.701257
  N      -6.829852      1.544239      5.333730
  C      -6.088945      1.914719      6.360333
  C      -9.981737      0.026651      4.393029
  H      -5.854398      5.181967     -0.768668
  H      -4.101524      5.435271     -1.030288
  H      -4.969341      4.094984     -1.847585
  H      -7.101919      3.263642     -0.730023
  H      -8.605958      1.407898     -0.018624
  H      -4.104295     -1.719936      4.777932
  H      -4.104932      1.874259      2.009785
  H      -8.006056     10.537877     -0.617907
  H      -6.553465     10.359482     -1.613791
  H      -8.106552      9.677985     -2.191033
  H      -5.909896     10.677825      0.635402
  H      -4.557182     10.554806      2.723329
  H      -4.469363      3.663896      3.659563
  H      -6.669420      6.443177      0.941370
  H     -13.426507     -2.127326      2.177553
  H     -12.392834     -1.058172      1.171797
  H     -13.593383     -0.345558      2.261136
  H     -11.844041      1.181956      1.778869
  H     -10.304674      3.120832      2.085300
  H      -6.565448      2.029053      7.352586
  H      -9.898546     -0.831479      5.060981
  N      -1.985557      1.697774      3.499092
  N      -1.009368      1.593583      2.762478
  H      -0.890864      0.647985      2.353008
89
Coordinates from ORCA-job orca E -6724.207395617272
  N      -3.010154      0.011217      5.486358
  Mo     -3.324516      1.918919      4.688796
  N      -4.797943      2.211724      6.258311
  C      -4.204474      2.861069      7.423648
  C      -2.822119      2.285516      7.697227
  N      -1.975021      2.141826      6.450948
  C      -1.126060      0.909154      6.560653
  C      -2.014722     -0.333832      6.462912
  C      -1.096558      3.339609      6.222121
  C      -1.946240      4.528389      5.782350
  N      -2.956981      3.946056      4.934714
  H      -1.409283     -1.201522      6.157031
  H      -2.482966     -0.579155      7.430769
  H      -0.428281      0.930928      5.714284
  H      -0.550381      0.934250      7.499692
  H      -2.402827      5.057075      6.635626
  H      -1.333190      5.260099      5.232812
  H      -0.516314      3.550336      7.134338
  H      -0.406869      3.064787      5.413997
  H      -4.821335      2.713171      8.326573
  H      -4.148284      3.948561      7.252245
  H      -2.941253      1.281695      8.120651
  H      -2.267761      2.896058      8.426952
  C      -4.907536      4.636370     -0.914459
  C      -4.537137      3.716782      0.223442
  O      -3.468481      3.845679      0.818862
  C      -5.488540      2.629413      0.605209
  C      -6.755745      2.485114      0.020226
  C      -7.599469      1.451036      0.413361
  C      -7.177129      0.557469      1.393167
  F      -8.022331     -0.425997      1.740546
  C      -5.924886      0.679219      2.022937
  C      -5.461733     -0.292697      3.053210
  O      -5.878995     -1.447680      3.124830
  N      -4.469848      0.184658      3.904403
  C      -3.868586     -0.659791      4.765500
  C      -5.101110      1.722209      1.595922
  C      -7.447587      9.951048     -1.284542
  C      -7.164970      8.618936     -0.626424
  O      -7.569522      7.571398     -1.126666
  C      -6.369952      8.605212      0.638427
  C      -5.792390      9.762959      1.187761
  C      -5.041770      9.684565      2.355472
  C      -4.853226      8.446889      2.969782
  F      -4.132846      8.442516      4.108670
  C      -5.408629      7.262675      2.453960
  C      -5.246459      5.875862      3.010688
  O      -6.040396      4.990150      2.678282
  N      -4.156394      5.708145      3.851134
  C      -3.846975      4.466635      4.138402
  C      -6.180282      7.386118      1.294878
  C     -12.929395     -1.161394      2.179724
  C     -11.892033     -1.156062      3.284910
  O     -11.813058     -2.098431      4.069134
  C     -10.981580      0.020806      3.397094
  C     -11.080960      1.133933      2.543073
  C     -10.212012      2.209135      2.686656
  C      -9.225858      2.160777      3.670914
  F      -8.421851      3.236040      3.782440
  C      -9.081596      1.066495      4.537718
  C      -8.045851      0.979323      5.628580
  O      -8.331323      0.386982      6.680895
  N      -6.825022      1.525419      5.315311
  C      -6.088393      1.902764      6.341823
  C      -9.991981      0.018207      4.388059
  H      -5.875215      5.130572     -0.746183
  H      -4.128237      5.397504     -1.027552
  H      -4.998547      4.062375     -1.849952
  H      -7.098206      3.186359     -0.740890
  H      -8.592069      1.329102     -0.019338
  H      -4.086671     -1.734441      4.813526
  H      -4.094816      1.830867      2.007902
  H      -7.965531     10.630790     -0.591354
  H      -6.507039     10.443207     -1.576766
  H      -8.064929      9.790052     -2.174454
  H      -5.923162     10.733320      0.708213
  H      -4.593688     10.569936      2.807139
  H      -4.471507      3.651034      3.629349
  H      -6.646825      6.486422      0.895565
  H     -13.489090     -2.101644      2.221289
  H     -12.456329     -1.053868      1.192302
  H     -13.625687     -0.316809      2.299100
  H     -11.846175      1.170606      1.767459
  H     -10.279899      3.091972      2.050339
  H      -6.563445      2.006939      7.335938
  H      -9.916413     -0.834319      5.064177
  N      -1.972548      1.690509      3.503506
  N      -0.989239      1.608904      2.773076
  H      -0.841375      0.664483      2.371336
89
Coordinates from ORCA-job orca E -6724.207692334364
  N      -3.007399      0.010181      5.506995
  Mo     -3.320396      1.903931      4.681346
  N      -4.804819      2.220575      6.233166
  C      -4.218305      2.880723      7.395617
  C      -2.835490      2.312081      7.684038
  N      -1.980681      2.154346      6.444891
  C      -1.128230      0.926477      6.574008
  C      -2.011390     -0.321693      6.488451
  C      -1.104453      3.351290      6.203490
  C      -1.956711      4.532193      5.748508
  N      -2.962790      3.939185      4.902160
  H      -1.400445     -1.187641      6.188940
  H      -2.479902     -0.561228      7.457482
  H      -0.428775      0.940069      5.728974
  H      -0.554882      0.965839      7.513922
  H      -2.418021      5.065725      6.596230
  H      -1.344439      5.262373      5.196228
  H      -0.525731      3.574090      7.113774
  H      -0.413121      3.068313      5.399574
  H      -4.839832      2.738423      8.296254
  H      -4.163733      3.966719      7.215260
  H      -2.952828      1.313361      8.120094
  H      -2.287609      2.934692      8.408506
  C      -4.912859      4.592865     -0.909855
  C      -4.532501      3.670796      0.223334
  O      -3.458340      3.796998      0.808348
  C      -5.475948      2.575591      0.600255
  C      -6.738550      2.419138      0.007927
  C      -7.576992      1.381596      0.401641
  C      -7.156223      0.497868      1.391110
  F      -7.998354     -0.486166      1.744041
  C      -5.907783      0.630058      2.025646
  C      -5.442849     -0.333297      3.062526
  O      -5.854727     -1.489239      3.143910
  N      -4.453193      0.156034      3.910155
  C      -3.856237     -0.674592      4.787309
  C      -5.087719      1.675084      1.596348
  C      -7.426755     10.043026     -1.251204
  C      -7.151512      8.697807     -0.616797
  O      -7.566580      7.662526     -1.132890
  C      -6.362074      8.658000      0.651298
  C      -5.798513      9.806367      1.233406
  C      -5.055998      9.704939      2.404354
  C      -4.860926      8.454080      2.989646
  F      -4.149620      8.428813      4.133736
  C      -5.401596      7.278108      2.440098
  C      -5.234720      5.879207      2.965993
  O      -6.021534      4.996803      2.605914
  N      -4.151741      5.702302      3.811124
  C      -3.851736      4.458826      4.103730
  C      -6.165036      7.424372      1.278220
  C     -12.974840     -1.152081      2.214795
  C     -11.931217     -1.148148      3.313947
  O     -11.856834     -2.085267      4.104754
  C     -11.001453      0.015534      3.405989
  C     -11.086506      1.117514      2.536069
  C     -10.202309      2.182299      2.662722
  C      -9.215880      2.135086      3.646852
  F      -8.397950      3.201078      3.743710
  C      -9.085059      1.050380      4.527694
  C      -8.048103      0.965806      5.617000
  O      -8.334261      0.386405      6.675817
  N      -6.823234      1.502357      5.296799
  C      -6.091202      1.896181      6.319694
  C     -10.009211      0.012340      4.394122
  H      -5.883497      5.078484     -0.735307
  H      -4.140298      5.360872     -1.022668
  H      -5.004104      4.024034     -1.848510
  H      -7.081103      3.113013     -0.759724
  H      -8.565761      1.249607     -0.037006
  H      -4.068564     -1.749819      4.847558
  H      -4.083257      1.790761      2.011207
  H      -7.939391     10.716666     -0.548368
  H      -6.483063     10.532810     -1.537237
  H      -8.046235      9.899206     -2.142629
  H      -5.934550     10.787381      0.777494
  H      -4.620002     10.582839      2.881732
  H      -4.472817      3.640327      3.599924
  H      -6.621029      6.532169      0.851000
  H     -13.545884     -2.084738      2.270549
  H     -12.507379     -1.062397      1.222900
  H     -13.659490     -0.297336      2.328692
  H     -11.852091      1.153009      1.760801
  H     -10.256755      3.055623      2.012100
  H      -6.567559      2.001239      7.313251
  H      -9.943215     -0.832202      5.081212
  N      -1.957618      1.684782      3.505623
  N      -0.971519      1.636410      2.776295
  H      -0.790169      0.698526      2.373969
89
Coordinates from ORCA-job orca E -6724.208044732626
  N      -3.004369      0.005219      5.529929
  Mo     -3.318375      1.883903      4.676901
  N      -4.806163      2.227648      6.222155
  C      -4.221034      2.899231      7.377174
  C      -2.837360      2.334123      7.673129
  N      -1.981642      2.161250      6.436992
  C      -1.125136      0.937983      6.583005
  C      -2.005477     -0.313253      6.513168
  C      -1.107940      3.356461      6.178050
  C      -1.964054      4.529313      5.711384
  N      -2.970021      3.926474      4.871047
  H      -1.393004     -1.180446      6.220138
  H      -2.472019     -0.544843      7.484977
  H      -0.425880      0.943134      5.737884
  H      -0.552026      0.990384      7.522323
  H      -2.425738      5.068976      6.554932
  H      -1.354422      5.256524      5.152303
  H      -0.526559      3.592092      7.083405
  H      -0.418317      3.064578      5.375867
  H      -4.842057      2.764371      8.279455
  H      -4.166177      3.983846      7.188747
  H      -2.954827      1.340244      8.120241
  H      -2.289794      2.965694      8.390014
  C      -4.923628      4.553414     -0.880527
  C      -4.527896      3.615852      0.235020
  O      -3.451385      3.739792      0.815216
  C      -5.468252      2.517315      0.607844
  C      -6.728629      2.354428      0.011689
  C      -7.563843      1.315131      0.406384
  C      -7.144287      0.438450      1.402445
  F      -7.983863     -0.546513      1.759781
  C      -5.898792      0.576921      2.040583
  C      -5.433242     -0.378298      3.084312
  O      -5.840127     -1.534629      3.176638
  N      -4.444345      0.123345      3.926605
  C      -3.846541     -0.693681      4.815022
  C      -5.080079      1.621631      1.607974
  C      -7.441231     10.109643     -1.212751
  C      -7.168249      8.754475     -0.598528
  O      -7.586339      7.728356     -1.129635
  C      -6.371724      8.694311      0.664404
  C      -5.813972      9.834678      1.267590
  C      -5.068551      9.714008      2.434545
  C      -4.864725      8.453363      2.995556
  F      -4.150764      8.411377      4.137451
  C      -5.398860      7.284686      2.424768
  C      -5.226445      5.876422      2.926759
  O      -6.008162      4.998032      2.543496
  N      -4.150816      5.692205      3.776842
  C      -3.861278      4.445925      4.074883
  C      -6.163650      7.449659      1.266181
  C     -12.987877     -1.123148      2.209191
  C     -11.945183     -1.123133      3.308620
  O     -11.885954     -2.051630      4.110664
  C     -11.001991      0.030647      3.393320
  C     -11.071078      1.124637      2.512063
  C     -10.176703      2.181608      2.632060
  C      -9.196569      2.134258      3.621904
  F      -8.367304      3.192326      3.715684
  C      -9.081662      1.057063      4.513754
  C      -8.052160      0.974988      5.609376
  O      -8.348655      0.415577      6.675849
  N      -6.818904      1.494080      5.288528
  C      -6.091713      1.902046      6.308859
  C     -10.014893      0.026280      4.386591
  H      -5.898350      5.024667     -0.690135
  H      -4.160077      5.331407     -0.985966
  H      -5.016695      4.000649     -1.828546
  H      -7.069847      3.043196     -0.760926
  H      -8.550039      1.175051     -0.035728
  H      -4.047471     -1.770116      4.889352
  H      -4.076499      1.740358      2.024443
  H      -7.950757     10.775888     -0.500864
  H      -6.497128     10.600887     -1.494817
  H      -8.063183      9.978452     -2.104473
  H      -5.957932     10.823512      0.831454
  H      -4.637298     10.584912      2.928821
  H      -4.483085      3.626547      3.578902
  H      -6.613824      6.563871      0.819846
  H     -13.572248     -2.046937      2.274722
  H     -12.518352     -1.053070      1.216620
  H     -13.660216     -0.257331      2.311247
  H     -11.831833      1.159495      1.732050
  H     -10.217005      3.047985      1.971243
  H      -6.572917      2.019077      7.298882
  H      -9.961238     -0.812632      5.081526
  N      -1.951463      1.670784      3.505679
  N      -0.966718      1.655554      2.773653
  H      -0.757119      0.727675      2.362835
89
Coordinates from ORCA-job orca E -6724.208413972259
  N      -3.005776     -0.003061      5.546496
  Mo     -3.320799      1.862249      4.670936
  N      -4.805989      2.229531      6.221555
  C      -4.218453      2.912406      7.366141
  C      -2.834123      2.346826      7.662712
  N      -1.982838      2.160849      6.425968
  C      -1.122968      0.940859      6.584493
  C      -2.002491     -0.311619      6.528183
  C      -1.111607      3.354292      6.148892
  C      -1.971171      4.520718      5.674604
  N      -2.982177      3.910606      4.844429
  H      -1.391881     -1.181872      6.239705
  H      -2.465213     -0.536748      7.503431
  H      -0.423241      0.939606      5.739876
  H      -0.550540      1.002432      7.523565
  H      -2.429042      5.067972      6.515129
  H      -1.364953      5.243057      5.105408
  H      -0.525350      3.601385      7.048085
  H      -0.425324      3.054549      5.346761
  H      -4.834976      2.786184      8.272990
  H      -4.161676      3.995850      7.171096
  H      -2.955200      1.356462      8.116595
  H      -2.281486      2.981799      8.372554
  C      -4.892238      4.531176     -0.841388
  C      -4.498956      3.577576      0.261140
  O      -3.419728      3.684728      0.839164
  C      -5.449193      2.484266      0.625826
  C      -6.709399      2.330026      0.026531
  C      -7.550851      1.294320      0.417598
  C      -7.138576      0.414697      1.413801
  F      -7.984439     -0.565888      1.770375
  C      -5.894815      0.544921      2.056493
  C      -5.437694     -0.408650      3.106101
  O      -5.850150     -1.561485      3.208286
  N      -4.445552      0.095981      3.944142
  C      -3.846392     -0.712228      4.838360
  C      -5.068529      1.584438      1.625125
  C      -7.475950     10.144005     -1.185118
  C      -7.192009      8.782370     -0.590052
  O      -7.608342      7.761199     -1.131815
  C      -6.387769      8.711294      0.667328
  C      -5.834441      9.847846      1.282481
  C      -5.084249      9.716004      2.444783
  C      -4.872365      8.450082      2.990407
  F      -4.153760      8.399313      4.129306
  C      -5.402165      7.284969      2.408745
  C      -5.224026      5.871305      2.897907
  O      -5.998946      4.994853      2.494556
  N      -4.156025      5.683133      3.754312
  C      -3.878000      4.432802      4.054893
  C      -6.169572      7.460373      1.253139
  C     -12.987308     -1.102190      2.196411
  C     -11.949419     -1.103580      3.299448
  O     -11.894483     -2.030704      4.103333
  C     -11.000418      0.046157      3.383296
  C     -11.064398      1.139143      2.500628
  C     -10.165799      2.192760      2.618670
  C      -9.186606      2.141691      3.608306
  F      -8.349139      3.194329      3.701853
  C      -9.077706      1.066611      4.503161
  C      -8.054596      0.984307      5.603950
  O      -8.358669      0.435762      6.674243
  N      -6.816261      1.492602      5.286998
  C      -6.093653      1.914167      6.304914
  C     -10.014803      0.038416      4.378218
  H      -5.867452      4.997338     -0.641608
  H      -4.128441      5.310126     -0.936979
  H      -4.986802      3.991677     -1.796975
  H      -7.043251      3.022034     -0.746326
  H      -8.536713      1.157461     -0.026382
  H      -4.036343     -1.789471      4.926577
  H      -4.064354      1.694505      2.042898
  H      -7.988315     10.796450     -0.462556
  H      -6.536869     10.646543     -1.463838
  H      -8.099998     10.019959     -2.076472
  H      -5.986621     10.840791      0.858750
  H      -4.655241     10.582627      2.948643
  H      -4.507101      3.618554      3.566886
  H      -6.614274      6.577432      0.795449
  H     -13.577289     -2.022463      2.263230
  H     -12.511488     -1.042099      1.205996
  H     -13.655316     -0.232112      2.288227
  H     -11.824501      1.176029      1.720037
  H     -10.201131      3.058150      1.956301
  H      -6.582709      2.053340      7.288341
  H      -9.966919     -0.799531      5.074552
  N      -1.954040      1.650096      3.500419
  N      -0.971057      1.660681      2.766658
  H      -0.743120      0.743341      2.342763
89
Coordinates from ORCA-job orca E -6724.207654541633
  N      -2.967741     -0.004363      5.586686
  Mo     -3.316048      1.829643      4.649478
  N      -4.818186      2.225318      6.186013
  C      -4.247621      2.939485      7.321561
  C      -2.852924      2.401520      7.636150
  N      -1.992432      2.201257      6.406290
  C      -1.104850      1.001805      6.599012
  C      -1.957531     -0.273990      6.567052
  C      -1.142889      3.405416      6.103357
  C      -2.022729      4.543946      5.596083
  N      -3.023195      3.897650      4.773961
  H      -1.330912     -1.137003      6.287527
  H      -2.411530     -0.492240      7.544468
  H      -0.401341      0.993532      5.757596
  H      -0.537222      1.102579      7.540086
  H      -2.492839      5.105253      6.423387
  H      -1.426335      5.263623      5.013018
  H      -0.564506      3.687462      6.999776
  H      -0.447233      3.095459      5.311326
  H      -4.866767      2.819354      8.228786
  H      -4.206924      4.022351      7.108395
  H      -2.958464      1.417567      8.110192
  H      -2.311770      3.062982      8.334287
  C      -4.943109      4.445218     -0.800005
  C      -4.522727      3.470571      0.271002
  O      -3.428949      3.585498      0.829310
  C      -5.458329      2.348215      0.634690
  C      -6.719209      2.154163      0.030473
  C      -7.542850      1.095337      0.425974
  C      -7.114291      0.237995      1.436697
  F      -7.945905     -0.761219      1.804526
  C      -5.868195      0.408146      2.082433
  C      -5.388308     -0.515644      3.147336
  O      -5.780372     -1.672798      3.275722
  N      -4.401633      0.026732      3.974394
  C      -3.785042     -0.748964      4.886516
  C      -5.058478      1.464269      1.641533
  C      -7.417868     10.339593     -1.108685
  C      -7.154786      8.954271     -0.560509
  O      -7.576547      7.954998     -1.143964
  C      -6.359577      8.830832      0.698584
  C      -5.820837      9.947735      1.374528
  C      -5.084596      9.768342      2.539684
  C      -4.872186      8.475253      3.027917
  F      -4.170478      8.381269      4.175022
  C      -5.386935      7.327648      2.383430
  C      -5.214342      5.888131      2.813238
  O      -5.985018      5.023114      2.359618
  N      -4.162600      5.669678      3.678390
  C      -3.917943      4.409707      3.975676
  C      -6.139206      7.550927      1.225966
  C     -13.067662     -1.062645      2.243377
  C     -12.025244     -1.070996      3.335564
  O     -12.002394     -1.981673      4.173486
  C     -11.033760      0.049982      3.376014
  C     -11.054570      1.119843      2.453320
  C     -10.119499      2.146315      2.534795
  C      -9.146343      2.090377      3.530436
  F      -8.270236      3.113903      3.588528
  C      -9.081011      1.039032      4.462891
  C      -8.068853      0.956176      5.565710
  O      -8.391462      0.421894      6.639471
  N      -6.816738      1.453617      5.250670
  C      -6.101633      1.893910      6.265500
  C     -10.052448      0.037750      4.371384
  H      -5.934036      4.882301     -0.563226
  H      -4.188869      5.255548     -0.886263
  H      -5.036250      3.921021     -1.776484
  H      -7.065797      2.830587     -0.751226
  H      -8.528092      0.924259     -0.022803
  H      -3.943956     -1.830244      4.991294
  H      -4.050275      1.602838      2.058023
  H      -7.930690     10.971077     -0.371151
  H      -6.471500     10.846493     -1.360361
  H      -8.033767     10.248454     -2.009684
  H      -5.974118     10.961450      0.996744
  H      -4.668333     10.618294      3.091352
  H      -4.542522      3.591284      3.492041
  H      -6.571830      6.682900      0.716423
  H     -13.687862     -1.964217      2.344853
  H     -12.588890     -1.044390      1.247186
  H     -13.712943     -0.165206      2.314519
  H     -11.809370      1.160319      1.669251
  H     -10.119801      2.993422      1.839245
  H      -6.598606      2.038061      7.243679
  H     -10.036143     -0.781145      5.096747
  N      -1.917568      1.621418      3.501747
  N      -0.905853      1.675910      2.795633
  H      -0.672780      0.773146      2.337378
89
Coordinates from ORCA-job orca E -6724.206109103496
  N      -2.925702     -0.012449      5.631702
  Mo     -3.315445      1.788643      4.632179
  N      -4.811789      2.213722      6.168707
  C      -4.247273      2.973853      7.282346
  C      -2.840784      2.465983      7.606412
  N      -1.986068      2.241245      6.375341
  C      -1.074629      1.061976      6.602763
  C      -1.905104     -0.233589      6.610328
  C      -1.158868      3.452990      6.024690
  C      -2.063064      4.559990      5.485739
  N      -3.065100      3.870590      4.691874
  H      -1.269664     -1.094502      6.351769
  H      -2.347036     -0.430685      7.593844
  H      -0.374035      1.039514      5.759553
  H      -0.506040      1.202777      7.542135
  H      -2.534326      5.142286      6.298756
  H      -1.484575      5.272223      4.873112
  H      -0.575300      3.777623      6.907937
  H      -0.465058      3.129017      5.235511
  H      -4.859436      2.871953      8.197313
  H      -4.224001      4.053455      7.036819
  H      -2.931639      1.493991      8.110368
  H      -2.304399      3.158109      8.283771
  C      -5.038918      4.373043     -0.659490
  C      -4.613030      3.363865      0.358929
  O      -3.526278      3.470925      0.891852
  C      -5.516452      2.224073      0.721170
  C      -6.754100      2.009683      0.116323
  C      -7.543326      0.932557      0.505710
  C      -7.099025      0.080379      1.512999
  F      -7.895922     -0.937231      1.871797
  C      -5.867471      0.272279      2.160556
  C      -5.359974     -0.637510      3.227016
  O      -5.731688     -1.796596      3.373462
  N      -4.374283     -0.069204      4.032613
  C      -3.732274     -0.803110      4.957107
  C      -5.096002      1.343098      1.722963
  C      -7.435752     10.456392     -1.028130
  C      -7.165807      9.061129     -0.523298
  O      -7.602664      8.076625     -1.125474
  C      -6.351566      8.904919      0.719110
  C      -5.801244     10.005408      1.415698
  C      -5.051556      9.796544      2.567297
  C      -4.839770      8.491429      3.022762
  F      -4.127592      8.370632      4.161295
  C      -5.366708      7.359431      2.357439
  C      -5.206762      5.909220      2.757426
  O      -5.994032      5.070359      2.292030
  N      -4.158236      5.650354      3.614329
  C      -3.971279      4.372915      3.896677
  C      -6.128070      7.610947      1.211772
  C     -13.096977     -0.959042      2.148939
  C     -12.059760     -0.986783      3.245801
  O     -12.076783     -1.863551      4.081785
  C     -11.030333      0.090671      3.297682
  C     -11.016608      1.143763      2.379103
  C     -10.049702      2.135006      2.470612
  C      -9.076811      2.050271      3.479987
  F      -8.163223      3.032074      3.536792
  C      -9.045121      1.012464      4.415533
  C      -8.043865      0.914195      5.530321
  O      -8.372924      0.387592      6.586160
  N      -6.794616      1.405576      5.238587
  C      -6.091834      1.871952      6.248319
  C     -10.049932      0.053650      4.306462
  H      -6.020206      4.781220     -0.399411
  H      -4.309379      5.201991     -0.722538
  H      -5.123510      3.883203     -1.638365
  H      -7.111662      2.681200     -0.664402
  H      -8.508779      0.740636      0.052019
  H      -3.862982     -1.887478      5.096059
  H      -4.098882      1.496637      2.136886
  H      -7.933797     11.063893     -0.267456
  H      -6.497059     10.972442     -1.278795
  H      -8.064919     10.386864     -1.920125
  H      -5.957219     11.029039      1.065406
  H      -4.626418     10.632875      3.135482
  H      -4.606576      3.560503      3.434443
  H      -6.566831      6.754446      0.683741
  H     -13.747650     -1.826032      2.239082
  H     -12.629920     -0.964426      1.172164
  H     -13.695042     -0.057960      2.207332
  H     -11.770004      1.203926      1.584655
  H     -10.022248      2.972184      1.773078
  H      -6.599280      2.044899      7.213667
  H     -10.060715     -0.751068      5.030151
  N      -1.911253      1.570844      3.492502
  N      -0.891730      1.661229      2.804696
  H      -0.640341      0.788510      2.318787
89
Coordinates from ORCA-job orca E -6724.201745229532
  N      -2.955793     -0.018312      5.628173
  Mo     -3.333635      1.784837      4.636041
  N      -4.808477      2.215680      6.177920
  C      -4.231769      2.964538      7.287783
  C      -2.834168      2.445362      7.602069
  N      -1.991894      2.218609      6.367155
  C      -1.090720      1.036753      6.588318
  C      -1.925742     -0.245870      6.606060
  C      -1.158664      3.420782      6.010804
  C      -2.054834      4.533506      5.479261
  N      -3.064584      3.854137      4.694751
  H      -1.295735     -1.108661      6.352326
  H      -2.360271     -0.437159      7.599009
  H      -0.395773      1.012292      5.741683
  H      -0.518083      1.168268      7.521541
  H      -2.517399      5.116564      6.291037
  H      -1.476569      5.241112      4.862875
  H      -0.569047      3.736583      6.887993
  H      -0.473840      3.096542      5.218398
  H      -4.839855      2.866368      8.202456
  H      -4.199912      4.039938      7.044401
  H      -2.933780      1.475904      8.104601
  H      -2.291200      3.125956      8.276762
  C      -5.055664      4.352727     -0.662733
  C      -4.582406      3.348534      0.370443
  O      -3.454461      3.405747      0.896804
  C      -5.490207      2.264762      0.744057
  C      -6.724446      2.098093      0.150155
  C      -7.520706      1.060564      0.538299
  C      -7.094397      0.194274      1.536421
  F      -7.904856     -0.792288      1.886001
  C      -5.873477      0.340829      2.180978
  C      -5.393777     -0.590827      3.243170
  O      -5.791991     -1.744067      3.383925
  N      -4.407005     -0.056320      4.041941
  C      -3.771667     -0.798536      4.962694
  C      -5.085562      1.379002      1.741949
  C      -7.467171     10.395931     -1.065600
  C      -7.173997      9.012276     -0.540995
  O      -7.589500      8.030834     -1.133553
  C      -6.365262      8.868705      0.709540
  C      -5.833629      9.962917      1.395891
  C      -5.083140      9.765987      2.551085
  C      -4.853056      8.477673      3.019752
  F      -4.140891      8.363523      4.159915
  C      -5.362710      7.353515      2.367541
  C      -5.185411      5.921133      2.782221
  O      -5.968090      5.093183      2.328016
  N      -4.130746      5.655613      3.636085
  C      -3.971957      4.370481      3.905598
  C      -6.126437      7.592120      1.217999
  C     -13.033415     -0.979363      2.107069
  C     -11.986858     -1.019357      3.211230
  O     -11.969178     -1.940176      4.031249
  C     -10.991581      0.090770      3.287850
  C     -11.011115      1.172357      2.405626
  C     -10.071611      2.196795      2.517410
  C      -9.097020      2.121998      3.503180
  F      -8.220732      3.148604      3.567947
  C      -9.028246      1.046369      4.409229
  C      -8.011682      0.927822      5.525780
  O      -8.325533      0.348179      6.619886
  N      -6.786782      1.432078      5.241046
  C      -6.092055      1.884969      6.259726
  C     -10.007837      0.055517      4.283219
  H      -6.020741      4.775449     -0.400760
  H      -4.334332      5.131099     -0.732271
  H      -5.177251      3.888490     -1.639531
  H      -7.071597      2.776949     -0.627493
  H      -8.483117      0.906016      0.088477
  H      -3.912230     -1.875414      5.110169
  H      -4.089203      1.495329      2.148815
  H      -7.981831     11.002324     -0.311321
  H      -6.535401     10.912198     -1.312381
  H      -8.090682     10.321607     -1.963758
  H      -6.003029     10.974541      1.034913
  H      -4.671633     10.598021      3.109763
  H      -4.623074      3.581348      3.449178
  H      -6.549754      6.739381      0.703063
  H     -13.660031     -1.878693      2.179933
  H     -12.568194     -0.946262      1.102028
  H     -13.658294     -0.071432      2.201417
  H     -11.767090      1.226067      1.626261
  H     -10.068813      3.048284      1.853878
  H      -6.598518      2.058423      7.229470
  H      -9.991666     -0.779820      4.984362
  N      -1.961872      1.559719      3.498546
  N      -0.963883      1.631144      2.806093
  H      -0.703765      0.757245      2.311732
89
Coordinates from ORCA-job orca E -6724.203759740981
  N      -2.954282     -0.010813      5.620232
  Mo     -3.331810      1.792081      4.642501
  N      -4.811793      2.206358      6.186347
  C      -4.240895      2.942078      7.299103
  C      -2.844843      2.423101      7.607059
  N      -1.998657      2.210625      6.375157
  C      -1.093911      1.034991      6.589081
  C      -1.924606     -0.243848      6.597707
  C      -1.168698      3.411310      6.032257
  C      -2.062991      4.523622      5.510633
  N      -3.067256      3.857586      4.719234
  H      -1.287693     -1.102721      6.334279
  H      -2.360367     -0.447244      7.594129
  H      -0.396186      1.021095      5.743912
  H      -0.526263      1.159609      7.519180
  H      -2.528957      5.097437      6.324643
  H      -1.482709      5.234298      4.904095
  H      -0.586033      3.715832      6.910672
  H      -0.480965      3.094916      5.240781
  H      -4.850069      2.832557      8.210994
  H      -4.210315      4.015847      7.068352
  H      -2.941298      1.449138      8.097657
  H      -2.304932      3.094797      8.285100
  C      -4.969907      4.385903     -0.752991
  C      -4.469307      3.397956      0.299918
  O      -3.337663      3.474182      0.810280
  C      -5.418942      2.294211      0.688532
  C      -6.707130      2.112638      0.103801
  C      -7.550792      1.061990      0.511498
  C      -7.121284      0.199897      1.515818
  F      -7.973204     -0.796475      1.885983
  C      -5.861364      0.358844      2.152425
  C      -5.392389     -0.571023      3.220422
  O      -5.805752     -1.730984      3.360491
  N      -4.399783     -0.028685      4.031091
  C      -3.764517     -0.782296      4.947394
  C      -5.025162      1.407528      1.696159
  C      -7.460162     10.358226     -1.085359
  C      -7.169738      8.973468     -0.547224
  O      -7.572999      7.987710     -1.134757
  C      -6.378075      8.840780      0.711690
  C      -5.866096      9.938721      1.401637
  C      -5.132727      9.748238      2.565045
  C      -4.899657      8.462464      3.037045
  F      -4.202813      8.351244      4.183998
  C      -5.389062      7.336039      2.381302
  C      -5.202936      5.906101      2.799284
  O      -5.967752      5.064219      2.327960
  N      -4.151361      5.661883      3.659950
  C      -3.970862      4.383151      3.932584
  C      -6.136494      7.568411      1.224206
  C     -13.047454     -0.955429      2.154805
  C     -12.004726     -1.009795      3.258673
  O     -11.994646     -1.944196      4.079772
  C     -11.003394      0.094740      3.331478
  C     -11.016964      1.195061      2.441376
  C     -10.068708      2.201850      2.555508
  C      -9.100834      2.117642      3.532119
  F      -8.214776      3.136481      3.602649
  C      -9.044354      1.042739      4.431128
  C      -8.032911      0.921183      5.535926
  O      -8.349289      0.363532      6.568583
  N      -6.793533      1.426715      5.247093
  C      -6.094413      1.875821      6.268369
  C     -10.024649      0.049136      4.317066
  H      -5.950444      4.807946     -0.475327
  H      -4.238096      5.180349     -0.847710
  H      -5.104491      3.898005     -1.732800
  H      -7.055676      2.789847     -0.677645
  H      -8.554324      0.898240      0.071671
  H      -3.901487     -1.860335      5.080947
  H      -3.997690      1.530012      2.096827
  H      -7.989275     10.974108     -0.339187
  H      -6.523399     10.875839     -1.326653
  H      -8.071304     10.276772     -1.989948
  H      -6.037696     10.947346      1.038028
  H      -4.736841     10.582469      3.126801
  H      -4.620266      3.596435      3.464362
  H      -6.542889      6.713444      0.705761
  H     -13.679803     -1.849063      2.226813
  H     -12.574972     -0.919958      1.148469
  H     -13.672262     -0.044018      2.250145
  H     -11.771247      1.264253      1.663353
  H     -10.059697      3.059917      1.890904
  H      -6.599053      2.039278      7.243731
  H     -10.013989     -0.793732      5.019143
  N      -1.954441      1.584294      3.511358
  N      -0.953761      1.657792      2.820810
  H      -0.696791      0.786976      2.314362
89
Coordinates from ORCA-job orca E -6724.202356915079
  N      -2.929301     -0.007129      5.630069
  Mo     -3.328167      1.785691      4.635769
  N      -4.818991      2.201096      6.179450
  C      -4.256464      2.954866      7.285734
  C      -2.851149      2.453291      7.597645
  N      -2.000400      2.238600      6.366572
  C      -1.082695      1.074398      6.590586
  C      -1.902883     -0.221385      6.608462
  C      -1.182652      3.449931      6.012740
  C      -2.091642      4.549080      5.480128
  N      -3.090102      3.861176      4.693101
  H      -1.254658     -1.077989      6.351514
  H      -2.341635     -0.423116      7.603194
  H      -0.382691      1.061322      5.744590
  H      -0.515418      1.218490      7.521878
  H      -2.566654      5.126914      6.291035
  H      -1.518325      5.262838      4.866842
  H      -0.602263      3.771516      6.890448
  H      -0.488424      3.132634      5.223081
  H      -4.866127      2.848018      8.200582
  H      -4.238066      4.030092      7.042300
  H      -2.935875      1.481233      8.097808
  H      -2.315310      3.140177      8.270992
  C      -5.041180      4.393640     -0.701198
  C      -4.580910      3.397162      0.326812
  O      -3.507489      3.506639      0.837032
  C      -5.499628      2.245251      0.700652
  C      -6.768503      2.017836      0.104801
  C      -7.570537      0.931992      0.507352
  C      -7.112584      0.083675      1.514470
  F      -7.913250     -0.939088      1.884045
  C      -5.869027      0.285703      2.153737
  C      -5.364493     -0.622112      3.222092
  O      -5.730443     -1.775803      3.371596
  N      -4.375610     -0.056794      4.034294
  C      -3.727425     -0.792884      4.961865
  C      -5.083464      1.363838      1.705224
  C      -7.350959     10.521135     -1.057386
  C      -7.118385      9.104550     -0.548847
  O      -7.580294      8.117748     -1.155874
  C      -6.316987      8.931953      0.706068
  C      -5.749455     10.027295      1.412734
  C      -5.014234      9.804947      2.574787
  C      -4.832749      8.490575      3.030193
  F      -4.130247      8.349089      4.177943
  C      -5.376097      7.364370      2.355225
  C      -5.240323      5.910619      2.760051
  O      -6.042394      5.072434      2.281878
  N      -4.187766      5.649538      3.621002
  C      -3.999099      4.374508      3.903268
  C      -6.123988      7.629477      1.199874
  C     -13.070015     -1.038366      2.173344
  C     -12.046642     -1.055849      3.281969
  O     -12.056665     -1.937623      4.117044
  C     -11.034455      0.044796      3.328979
  C     -11.029363      1.122303      2.397522
  C     -10.073551      2.125580      2.492788
  C      -9.106227      2.043800      3.506594
  F      -8.204923      3.048943      3.567406
  C      -9.070414      0.990848      4.446538
  C      -8.073670      0.891434      5.573663
  O      -8.418685      0.337642      6.662543
  N      -6.810636      1.398067      5.257777
  C      -6.101087      1.864593      6.268738
  C     -10.061192      0.010483      4.343309
  H      -6.038445      4.794654     -0.422665
  H      -4.305570      5.233240     -0.777523
  H      -5.133941      3.895967     -1.689501
  H      -7.135665      2.686043     -0.673894
  H      -8.554865      0.736197      0.062984
  H      -3.853534     -1.874144      5.102087
  H      -4.074093      1.521143      2.112363
  H      -7.847366     11.149385     -0.289103
  H      -6.386183     11.015709     -1.303809
  H      -7.977417     10.472106     -1.958648
  H      -5.883609     11.056342      1.061302
  H      -4.576693     10.635562      3.150217
  H      -4.644698      3.580036      3.438835
  H      -6.572622      6.777379      0.666335
  H     -13.707908     -1.922582      2.267131
  H     -12.581508     -1.038118      1.187149
  H     -13.691434     -0.129775      2.226320
  H     -11.777628      1.180160      1.601763
  H     -10.051525      2.978664      1.788699
  H      -6.603801      2.038544      7.241177
  H     -10.068073     -0.807386      5.071259
  N      -1.920006      1.581513      3.492396
  N      -0.898793      1.676191      2.800100
  H      -0.633696      0.806170      2.308651
89
Coordinates from ORCA-job orca E -6724.202339548329
  N      -2.924507     -0.017615      5.634193
  Mo     -3.326959      1.776731      4.633051
  N      -4.814227      2.202348      6.175496
  C      -4.249407      2.963239      7.283100
  C      -2.843348      2.460143      7.599484
  N      -1.994577      2.238043      6.364462
  C      -1.074948      1.070229      6.590386
  C      -1.895389     -0.228218      6.612426
  C      -1.176277      3.452360      6.004327
  C      -2.088385      4.550953      5.467956
  N      -3.087687      3.852367      4.684417
  H      -1.251506     -1.086699      6.361730
  H      -2.333053     -0.422493      7.603510
  H      -0.375414      1.052773      5.744758
  H      -0.504853      1.219439      7.525856
  H      -2.564492      5.134072      6.277551
  H      -1.517122      5.264270      4.849156
  H      -0.592526      3.781118      6.882944
  H      -0.481642      3.133046      5.214204
  H      -4.860508      2.863544      8.198968
  H      -4.228987      4.040178      7.032533
  H      -2.930287      1.490661      8.106604
  H      -2.304849      3.152185      8.271983
  C      -5.080950      4.351406     -0.666087
  C      -4.630714      3.351749      0.353186
  O      -3.487627      3.453034      0.884177
  C      -5.528939      2.224494      0.728076
  C      -6.758968      2.019585      0.131761
  C      -7.525219      0.955584      0.519333
  C      -7.070951      0.102242      1.520978
  F      -7.846126     -0.904256      1.876069
  C      -5.858155      0.286588      2.165349
  C      -5.359364     -0.625602      3.231528
  O      -5.729628     -1.773940      3.377811
  N      -4.375549     -0.071331      4.038839
  C      -3.729023     -0.806799      4.967071
  C      -5.103701      1.346232      1.726585
  C      -7.363380     10.509814     -1.046115
  C      -7.116881      9.101602     -0.549618
  O      -7.552112      8.118548     -1.173489
  C      -6.328426      8.925525      0.708789
  C      -5.780861     10.020199      1.425679
  C      -5.052402      9.798450      2.589320
  C      -4.858035      8.485482      3.037736
  F      -4.164008      8.346075      4.187136
  C      -5.384218      7.358368      2.353693
  C      -5.237090      5.906117      2.751497
  O      -6.028353      5.062968      2.272529
  N      -4.182524      5.641393      3.613329
  C      -4.000830      4.362030      3.893177
  C      -6.125539      7.622830      1.195748
  C     -13.077981     -1.004567      2.160070
  C     -12.041759     -1.018230      3.255174
  O     -12.037480     -1.913469      4.091448
  C     -11.030926      0.078011      3.304118
  C     -11.034370      1.123869      2.399000
  C     -10.081573      2.127135      2.490257
  C      -9.101690      2.053743      3.496377
  F      -8.206534      3.050481      3.555971
  C      -9.053550      1.018771      4.418676
  C      -8.044185      0.923463      5.530072
  O      -8.365167      0.392974      6.581781
  N      -6.800706      1.408153      5.242921
  C      -6.096762      1.869281      6.257495
  C     -10.045576      0.051666      4.308233
  H      -6.067309      4.758059     -0.393446
  H      -4.336020      5.177038     -0.730814
  H      -5.177333      3.862178     -1.658498
  H      -7.123111      2.690755     -0.644000
  H      -8.483648      0.775281      0.072540
  H      -3.857826     -1.890020      5.108699
  H      -4.111429      1.493063      2.132927
  H      -7.874206     11.111359     -0.284415
  H      -6.410457     11.019590     -1.271824
  H      -7.975536     10.463082     -1.953008
  H      -5.924608     11.048771      1.078177
  H      -4.629284     10.629016      3.171812
  H      -4.650415      3.570962      3.432286
  H      -6.561464      6.770383      0.655158
  H     -13.715306     -1.889316      2.254181
  H     -12.600812     -1.002119      1.181220
  H     -13.696303     -0.104001      2.220129
  H     -11.790513      1.170757      1.614074
  H     -10.066123      2.964931      1.797533
  H      -6.601732      2.050950      7.222394
  H     -10.044712     -0.752782      5.022445
  N      -1.917276      1.565335      3.489106
  N      -0.895572      1.654090      2.795228
  H      -0.634234      0.778980      2.313367
89
Coordinates from ORCA-job orca E -6724.204288142252
  N      -2.939447     -0.016474      5.616013
  Mo     -3.330302      1.784897      4.628214
  N      -4.817024      2.202360      6.169385
  C      -4.249201      2.951530      7.283844
  C      -2.848074      2.440685      7.596995
  N      -1.999863      2.224562      6.362979
  C      -1.086273      1.051629      6.582543
  C      -1.910363     -0.236808      6.595605
  C      -1.176871      3.433070      6.013686
  C      -2.079742      4.537205      5.484405
  N      -3.080676      3.855124      4.695607
  H      -1.270044     -1.093690      6.339834
  H      -2.348074     -0.435625      7.585490
  H      -0.387136      1.035920      5.739004
  H      -0.517660      1.188686      7.518296
  H      -2.552722      5.114696      6.295610
  H      -1.504439      5.249814      4.873776
  H      -0.594760      3.749936      6.894278
  H      -0.484489      3.116530      5.223841
  H      -4.860439      2.846183      8.196765
  H      -4.224539      4.027450      7.043693
  H      -2.939449      1.468709      8.095231
  H      -2.309742      3.122734      8.274080
  C      -5.009685      4.366145     -0.706824
  C      -4.538445      3.373412      0.324171
  O      -3.416948      3.452732      0.832776
  C      -5.448537      2.267959      0.709669
  C      -6.696597      2.083987      0.124856
  C      -7.508090      1.031513      0.519640
  C      -7.079841      0.167461      1.516891
  F      -7.913538     -0.833321      1.878200
  C      -5.839412      0.332227      2.155056
  C      -5.366897     -0.594722      3.220155
  O      -5.783584     -1.762860      3.352513
  N      -4.382234     -0.046651      4.027096
  C      -3.746322     -0.794199      4.942795
  C      -5.038394      1.384584      1.708314
  C      -7.421089     10.373123     -1.055340
  C      -7.129004      8.997238     -0.532007
  O      -7.511798      8.024990     -1.128008
  C      -6.355312      8.857463      0.723596
  C      -5.854621      9.946160      1.420073
  C      -5.133018      9.749959      2.580296
  C      -4.903127      8.466854      3.042557
  F      -4.218777      8.350129      4.186138
  C      -5.385158      7.348894      2.381007
  C      -5.202834      5.921589      2.790904
  O      -5.960926      5.085302      2.326895
  N      -4.154571      5.666552      3.647194
  C      -3.988198      4.381054      3.910020
  C      -6.119066      7.587022      1.225621
  C     -13.074294     -0.959173      2.166154
  C     -12.031886     -0.997066      3.267412
  O     -12.028892     -1.922742      4.102566
  C     -11.020209      0.100215      3.327035
  C     -11.026637      1.178779      2.425082
  C     -10.073609      2.189534      2.517116
  C      -9.101803      2.111385      3.499779
  F      -8.210365      3.122202      3.550256
  C      -9.047136      1.044182      4.421139
  C      -8.032466      0.929719      5.526012
  O      -8.351836      0.379438      6.590440
  N      -6.799572      1.423264      5.230225
  C      -6.100084      1.873255      6.247592
  C     -10.037699      0.060639      4.316701
  H      -5.968293      4.785577     -0.441841
  H      -4.287562      5.158711     -0.791558
  H      -5.128038      3.883335     -1.669219
  H      -7.048023      2.763162     -0.650758
  H      -8.489402      0.866174      0.079288
  H      -3.883864     -1.875471      5.074571
  H      -4.026517      1.516947      2.106843
  H      -7.956652     10.964670     -0.318154
  H      -6.495079     10.899496     -1.277280
  H      -8.017560     10.295969     -1.960137
  H      -6.023731     10.953442      1.063074
  H      -4.743444     10.578351      3.146706
  H      -4.645423      3.601658      3.440557
  H      -6.518652      6.736270      0.700850
  H     -13.715174     -1.843225      2.247154
  H     -12.602045     -0.943607      1.175144
  H     -13.687401     -0.053577      2.245135
  H     -11.782698      1.241679      1.643444
  H     -10.060402      3.034390      1.838657
  H      -6.603500      2.042842      7.218199
  H     -10.032723     -0.770741      5.030886
  N      -1.943285      1.578681      3.499705
  N      -0.940189      1.656615      2.814046
  H      -0.690509      0.779988      2.313799
89
Coordinates from ORCA-job orca E -6724.204635249021
  N      -2.924428     -0.008814      5.648674
  Mo     -3.325371      1.774333      4.639197
  N      -4.812452      2.199122      6.175239
  C      -4.251182      2.961591      7.276708
  C      -2.846524      2.465677      7.593724
  N      -1.997124      2.242741      6.365918
  C      -1.078399      1.082534      6.601080
  C      -1.895487     -0.210561      6.630598
  C      -1.182294      3.450633      6.000354
  C      -2.090921      4.542939      5.455844
  N      -3.090037      3.848303      4.676583
  H      -1.248863     -1.066758      6.385934
  H      -2.334166     -0.399456      7.624820
  H      -0.377799      1.062457      5.758282
  H      -0.512744      1.235975      7.530120
  H      -2.565238      5.128108      6.258530
  H      -1.519369      5.250119      4.835188
  H      -0.603057      3.781097      6.875084
  H      -0.488446      3.127187      5.216442
  H      -4.860267      2.862271      8.189472
  H      -4.234936      4.032195      7.023226
  H      -2.929335      1.498280      8.101198
  H      -2.312882      3.156028      8.260769
  C      -5.083549      4.359062     -0.682475
  C      -4.580623      3.360741      0.348138
  O      -3.473123      3.444822      0.861499
  C      -5.496019      2.231399      0.719659
  C      -6.784576      2.012943      0.117728
  C      -7.592362      0.933235      0.513636
  C      -7.128408      0.080523      1.520731
  F      -7.942792     -0.939683      1.882654
  C      -5.863801      0.275867      2.168532
  C      -5.355715     -0.634391      3.246566
  O      -5.729894     -1.799523      3.398258
  N      -4.369250     -0.070866      4.055575
  C      -3.723343     -0.801583      4.987688
  C      -5.066676      1.351818      1.723194
  C      -7.393176     10.530463     -1.045946
  C      -7.145959      9.113644     -0.541254
  O      -7.609371      8.143101     -1.148135
  C      -6.325416      8.931857      0.710086
  C      -5.752830     10.012092      1.415554
  C      -5.002285      9.782589      2.575976
  C      -4.813720      8.473896      3.028006
  F      -4.098592      8.322824      4.174225
  C      -5.360135      7.363788      2.354596
  C      -5.217512      5.918211      2.759459
  O      -6.019510      5.099373      2.293592
  N      -4.165238      5.646795      3.612824
  C      -3.998435      4.367875      3.888910
  C      -6.122154      7.634202      1.200813
  C     -13.056589     -1.007330      2.131916
  C     -12.025297     -1.043513      3.247549
  O     -12.025659     -1.931334      4.064440
  C     -11.016515      0.053189      3.310512
  C     -11.016835      1.139350      2.402178
  C     -10.061750      2.142776      2.510064
  C      -9.096317      2.064306      3.497234
  F      -8.198943      3.074705      3.561032
  C      -9.051913      1.002610      4.418598
  C      -8.047429      0.897318      5.538976
  O      -8.382716      0.334382      6.611821
  N      -6.794609      1.401024      5.239032
  C      -6.096119      1.867310      6.256897
  C     -10.043440      0.018551      4.306870
  H      -6.085770      4.767850     -0.385234
  H      -4.354643      5.168154     -0.754770
  H      -5.202692      3.876444     -1.683131
  H      -7.159116      2.682592     -0.661999
  H      -8.588253      0.746962      0.061790
  H      -3.847882     -1.879871      5.137594
  H      -4.044897      1.502468      2.133402
  H      -7.887642     11.156322     -0.264046
  H      -6.432261     11.023967     -1.300012
  H      -8.032673     10.485708     -1.947300
  H      -5.893244     11.039032      1.068675
  H      -4.560514     10.604029      3.150029
  H      -4.658708      3.587646      3.427120
  H      -6.573470      6.789769      0.671022
  H     -13.690300     -1.897468      2.215511
  H     -12.568105     -0.987730      1.128781
  H     -13.685898     -0.093904      2.203435
  H     -11.767437      1.200810      1.618257
  H     -10.044500      2.988979      1.833599
  H      -6.605956      2.048062      7.225499
  H     -10.045120     -0.806934      5.021329
  N      -1.931035      1.567714      3.513172
  N      -0.923344      1.657428      2.832385
  H      -0.650634      0.786239      2.344752
89
Coordinates from ORCA-job orca E -6724.201250060005
  N      -2.921384     -0.015536      5.641545
  Mo     -3.339430      1.766435      4.625706
  N      -4.822344      2.192389      6.170251
  C      -4.259667      2.962943      7.266586
  C      -2.850831      2.473564      7.579451
  N      -2.005631      2.249452      6.346205
  C      -1.077967      1.094352      6.581072
  C      -1.888147     -0.207981      6.619537
  C      -1.198311      3.463945      5.971572
  C      -2.117625      4.549530      5.427388
  N      -3.116918      3.843723      4.655500
  H      -1.236309     -1.063944      6.375212
  H      -2.323817     -0.397201      7.617882
  H      -0.380089      1.076454      5.733754
  H      -0.509000      1.255335      7.509746
  H      -2.593260      5.135936      6.230995
  H      -1.552797      5.259235      4.800252
  H      -0.616360      3.802336      6.843367
  H      -0.504275      3.141986      5.183922
  H      -4.866065      2.865304      8.184292
  H      -4.247882      4.035237      7.007690
  H      -2.927630      1.507103      8.093024
  H      -2.315203      3.171815      8.242182
  C      -5.065422      4.377925     -0.645772
  C      -4.607245      3.370569      0.368461
  O      -3.523535      3.472081      0.867972
  C      -5.511562      2.220662      0.748677
  C      -6.759786      1.999727      0.158358
  C      -7.544431      0.911091      0.556898
  C      -7.089598      0.053883      1.553079
  F      -7.871849     -0.968644      1.916049
  C      -5.866465      0.250307      2.187606
  C      -5.363267     -0.659913      3.247777
  O      -5.714604     -1.800934      3.406452
  N      -4.377102     -0.093818      4.051838
  C      -3.721310     -0.816801      4.982363
  C      -5.097256      1.330998      1.743998
  C      -7.306607     10.594410     -1.045066
  C      -7.085804      9.168958     -0.557383
  O      -7.551125      8.191514     -1.185805
  C      -6.293577      8.971695      0.701961
  C      -5.718933     10.055508      1.424281
  C      -4.992389      9.814841      2.589591
  C      -4.827641      8.492967      3.033859
  F      -4.134396      8.333977      4.186229
  C      -5.380138      7.376852      2.344115
  C      -5.263431      5.917990      2.738605
  O      -6.077868      5.092136      2.253961
  N      -4.206807      5.637005      3.593821
  C      -4.032842      4.358008      3.871491
  C      -6.117716      7.659979      1.184634
  C     -13.078025     -1.061909      2.164513
  C     -12.043079     -1.081834      3.268273
  O     -12.034801     -2.015609      4.128410
  C     -11.037435      0.029509      3.313865
  C     -11.046566      1.108788      2.385280
  C     -10.095848      2.117841      2.480015
  C      -9.118602      2.037133      3.492499
  F      -8.223846      3.049449      3.551338
  C      -9.068332      0.983887      4.429217
  C      -8.062131      0.889442      5.548489
  O      -8.385734      0.356640      6.596143
  N      -6.811332      1.389557      5.248288
  C      -6.104989      1.858853      6.259718
  C     -10.054435     -0.001692      4.326905
  H      -6.049658      4.774661     -0.361272
  H      -4.336650      5.214794     -0.718609
  H      -5.159053      3.893513     -1.631364
  H      -7.124225      2.674670     -0.612379
  H      -8.512586      0.723176      0.117777
  H      -3.842248     -1.897474      5.128925
  H      -4.101536      1.482589      2.145721
  H      -7.805832     11.208766     -0.269720
  H      -6.339854     11.089202     -1.274062
  H      -7.926795     10.565000     -1.951778
  H      -5.840505     11.090466      1.081810
  H      -4.549722     10.636487      3.175392
  H      -4.694335      3.577715      3.413765
  H      -6.571455      6.816267      0.641357
  H     -13.714247     -1.952382      2.262415
  H     -12.597914     -1.058621      1.170193
  H     -13.700735     -0.150133      2.228102
  H     -11.802053      1.164087      1.592196
  H     -10.084651      2.976748      1.774295
  H      -6.608982      2.043543      7.228200
  H     -10.049213     -0.822620      5.055500
  N      -1.935472      1.559442      3.482932
  N      -0.916119      1.657726      2.789873
  H      -0.641362      0.785632      2.302647
89
Coordinates from ORCA-job orca E -6724.203470589729
  N      -2.925671     -0.021821      5.618844
  Mo     -3.336315      1.772043      4.621240
  N      -4.824233      2.190785      6.165632
  C      -4.259542      2.950531      7.274863
  C      -2.853956      2.450322      7.586829
  N      -2.006085      2.232979      6.349985
  C      -1.082143      1.068505      6.573154
  C      -1.894449     -0.228955      6.596607
  C      -1.193743      3.447474      5.990795
  C      -2.107542      4.541130      5.456636
  N      -3.106556      3.844929      4.675259
  H      -1.245798     -1.084124      6.344029
  H      -2.330061     -0.425720      7.589867
  H      -0.383689      1.053969      5.726838
  H      -0.512283      1.217476      7.507289
  H      -2.584416      5.121934      6.266269
  H      -1.539349      5.254904      4.839041
  H      -0.612536      3.775052      6.868405
  H      -0.498288      3.130697      5.200612
  H      -4.869668      2.847069      8.191393
  H      -4.241953      4.026922      7.026922
  H      -2.937205      1.479928      8.091315
  H      -2.317127      3.141107      8.259917
  C      -5.037602      4.362333     -0.689802
  C      -4.557743      3.369037      0.333912
  O      -3.398534      3.475964      0.833545
  C      -5.468501      2.240244      0.731225
  C      -6.701095      2.043595      0.156971
  C      -7.487342      0.982386      0.551469
  C      -7.046419      0.122147      1.541117
  F      -7.845888     -0.883339      1.903175
  C      -5.831000      0.297751      2.168980
  C      -5.351985     -0.621884      3.225470
  O      -5.746258     -1.775327      3.360002
  N      -4.372614     -0.069395      4.030814
  C      -3.728091     -0.808395      4.950539
  C      -5.056102      1.355439      1.723896
  C      -7.362059     10.435353     -1.042801
  C      -7.097269      9.049372     -0.531455
  O      -7.497986      8.067079     -1.138224
  C      -6.332231      8.896757      0.723934
  C      -5.817401      9.989900      1.427094
  C      -5.107972      9.785454      2.586849
  C      -4.901155      8.489839      3.045546
  F      -4.227115      8.368628      4.190946
  C      -5.397893      7.364316      2.374985
  C      -5.241176      5.923083      2.776428
  O      -6.017198      5.079617      2.298953
  N      -4.187229      5.656432      3.631599
  C      -4.020198      4.370535      3.894390
  C      -6.119799      7.613446      1.220071
  C     -13.081838     -0.976360      2.170695
  C     -12.049436     -0.994969      3.267415
  O     -12.053353     -1.888422      4.093679
  C     -11.036634      0.096374      3.320638
  C     -11.042467      1.152164      2.418138
  C     -10.089736      2.154885      2.506418
  C      -9.109400      2.073764      3.506169
  F      -8.217037      3.072180      3.561255
  C      -9.059625      1.028103      4.424685
  C      -8.049036      0.919446      5.532198
  O      -8.374450      0.372633      6.604132
  N      -6.809177      1.409227      5.230932
  C      -6.107289      1.863026      6.245729
  C     -10.049394      0.058989      4.319633
  H      -6.001426      4.766935     -0.405350
  H      -4.301817      5.184134     -0.782140
  H      -5.155241      3.874933     -1.664185
  H      -7.059204      2.720982     -0.612287
  H      -8.457770      0.808146      0.119722
  H      -3.858087     -1.891373      5.084049
  H      -4.052200      1.496029      2.115012
  H      -7.888609     11.026691     -0.304967
  H      -6.427168     10.954891     -1.258647
  H      -7.954016     10.370782     -1.945645
  H      -5.970205     11.004565      1.071603
  H      -4.708771     10.614838      3.158258
  H      -4.684576      3.597230      3.427497
  H      -6.530143      6.762739      0.688289
  H     -13.721112     -1.853760      2.254913
  H     -12.606921     -0.972172      1.203737
  H     -13.692890     -0.083410      2.230511
  H     -11.800009      1.208768      1.635048
  H     -10.076531      3.002321      1.811984
  H      -6.610494      2.038491      7.214326
  H     -10.046794     -0.758691      5.034161
  N      -1.930562      1.570773      3.483817
  N      -0.909991      1.655506      2.788170
  H      -0.652137      0.780797      2.299086
89
Coordinates from ORCA-job orca E -6724.205851287965
  N      -2.916267     -0.013112      5.644628
  Mo     -3.320762      1.771745      4.635922
  N      -4.812052      2.192852      6.169560
  C      -4.252894      2.957921      7.274641
  C      -2.847237      2.463598      7.594242
  N      -1.996469      2.242432      6.365542
  C      -1.074481      1.082499      6.600688
  C      -1.888525     -0.212386      6.628475
  C      -1.183680      3.452985      6.001183
  C      -2.093649      4.543261      5.455641
  N      -3.092287      3.846636      4.674914
  H      -1.240984     -1.067593      6.385835
  H      -2.327846     -0.402158      7.619733
  H      -0.372825      1.064631      5.759449
  H      -0.509268      1.236280      7.533281
  H      -2.570716      5.128533      6.258150
  H      -1.522799      5.251669      4.835873
  H      -0.605560      3.785469      6.878038
  H      -0.487161      3.131685      5.217974
  H      -4.864541      2.857911      8.186334
  H      -4.237593      4.029668      7.021006
  H      -2.930088      1.496275      8.101558
  H      -2.314684      3.155384      8.263792
  C      -5.102076      4.338126     -0.667986
  C      -4.610782      3.342732      0.352722
  O      -3.492279      3.425914      0.871794
  C      -5.508616      2.225057      0.721043
  C      -6.777481      2.017444      0.116038
  C      -7.567619      0.950891      0.496744
  C      -7.107047      0.094192      1.498916
  F      -7.913353     -0.922363      1.848304
  C      -5.850494      0.281776      2.155644
  C      -5.347043     -0.636064      3.235201
  O      -5.746164     -1.821264      3.370073
  N      -4.359131     -0.073013      4.050053
  C      -3.712440     -0.806049      4.980143
  C      -5.071857      1.348859      1.721688
  C      -7.397976     10.485112     -1.043399
  C      -7.127337      9.084574     -0.534237
  O      -7.556018      8.120993     -1.135507
  C      -6.322963      8.917117      0.719268
  C      -5.777789      9.995929      1.421993
  C      -5.038100      9.776834      2.584368
  C      -4.835680      8.479711      3.040460
  F      -4.133475      8.338317      4.188076
  C      -5.357065      7.371751      2.371214
  C      -5.200966      5.935223      2.779456
  O      -5.988256      5.118125      2.318859
  N      -4.152952      5.662657      3.629619
  C      -4.000025      4.375517      3.892268
  C      -6.107214      7.631040      1.213978
  C     -13.065477     -0.983100      2.144701
  C     -12.029794     -1.020777      3.254779
  O     -12.028490     -1.918576      4.079406
  C     -11.016987      0.074247      3.309695
  C     -11.014756      1.149001      2.404809
  C     -10.056626      2.153815      2.499800
  C      -9.089647      2.077060      3.481007
  F      -8.191261      3.084673      3.532427
  C      -9.045925      1.019985      4.405354
  C      -8.039355      0.911895      5.522642
  O      -8.369690      0.366781      6.582726
  N      -6.794740      1.404359      5.227658
  C      -6.095922      1.865701      6.244917
  C     -10.042467      0.039604      4.300637
  H      -6.086026      4.751084     -0.389210
  H      -4.384729      5.138571     -0.736339
  H      -5.213053      3.856788     -1.647857
  H      -7.149628      2.690918     -0.661488
  H      -8.555170      0.770598      0.040874
  H      -3.836572     -1.887719      5.125926
  H      -4.053732      1.499418      2.133639
  H      -7.910929     11.093470     -0.274870
  H      -6.451868     10.993470     -1.283743
  H      -8.022253     10.428317     -1.948431
  H      -5.928819     11.015184      1.071723
  H      -4.615357     10.598711      3.156701
  H      -4.667774      3.606956      3.426743
  H      -6.538285      6.784614      0.684685
  H     -13.706219     -1.874022      2.235815
  H     -12.577562     -0.971406      1.136500
  H     -13.688052     -0.061296      2.218080
  H     -11.767171      1.210884      1.623747
  H     -10.038097      2.990110      1.824716
  H      -6.604893      2.047386      7.210919
  H     -10.047355     -0.780945      5.015088
  N      -1.924534      1.568625      3.513380
  N      -0.918507      1.656321      2.835315
  H      -0.651720      0.782661      2.344321
89
Coordinates from ORCA-job orca E -6724.203238136423
  N      -2.908403     -0.016463      5.646908
  Mo     -3.338609      1.761556      4.625445
  N      -4.817941      2.186428      6.169183
  C      -4.255637      2.961303      7.262672
  C      -2.844270      2.479833      7.573773
  N      -2.000971      2.256201      6.340412
  C      -1.065347      1.107471      6.578223
  C      -1.869636     -0.198964      6.624463
  C      -1.201188      3.473860      5.958722
  C      -2.127208      4.552900      5.411209
  N      -3.127453      3.840815      4.645248
  H      -1.213303     -1.051550      6.383035
  H      -2.303366     -0.385206      7.624125
  H      -0.368828      1.089150      5.730121
  H      -0.495295      1.276202      7.504994
  H      -2.603114      5.140602      6.212030
  H      -1.567113      5.262152      4.779128
  H      -0.619939      3.818681      6.828346
  H      -0.507286      3.152177      5.172411
  H      -4.859268      2.863631      8.180981
  H      -4.249300      4.031798      7.000245
  H      -2.914390      1.514755      8.091115
  H      -2.310982      3.182413      8.231682
  C      -5.085506      4.363849     -0.669084
  C      -4.592383      3.362414      0.354414
  O      -3.496923      3.453674      0.844014
  C      -5.498400      2.215893      0.747258
  C      -6.778238      1.987282      0.161016
  C      -7.582168      0.891954      0.572999
  C      -7.122291      0.033296      1.573948
  F      -7.933936     -0.993371      1.951842
  C      -5.862428      0.237224      2.202580
  C      -5.350161     -0.672085      3.266734
  O      -5.697561     -1.820587      3.435984
  N      -4.364892     -0.102565      4.066706
  C      -3.706885     -0.820508      4.995458
  C      -5.072489      1.327529      1.745450
  C      -7.273311     10.609494     -1.056689
  C      -7.046202      9.183015     -0.574004
  O      -7.481268      8.219926     -1.220125
  C      -6.283504      8.974913      0.702859
  C      -5.732515     10.049316      1.447620
  C      -5.026230      9.799007      2.627977
  C      -4.860780      8.476378      3.062233
  F      -4.189961      8.305200      4.227880
  C      -5.393108      7.371334      2.352873
  C      -5.271920      5.915201      2.740134
  O      -6.072037      5.092300      2.248532
  N      -4.216406      5.636413      3.592518
  C      -4.046534      4.358355      3.866469
  C      -6.111047      7.662420      1.179049
  C     -13.072292     -1.049421      2.141350
  C     -12.037702     -1.066632      3.241844
  O     -12.025967     -1.996711      4.081987
  C     -11.033779      0.034782      3.309737
  C     -11.043277      1.116727      2.404555
  C     -10.093832      2.126534      2.511896
  C      -9.121385      2.050562      3.502115
  F      -8.228605      3.066240      3.571458
  C      -9.065767      0.989080      4.422576
  C      -8.050183      0.885517      5.535601
  O      -8.374696      0.322922      6.623433
  N      -6.804361      1.389289      5.238852
  C      -6.102130      1.852723      6.257026
  C     -10.052096      0.001539      4.309599
  H      -6.081770      4.757673     -0.360494
  H      -4.359470      5.196489     -0.759261
  H      -5.201198      3.875890     -1.667297
  H      -7.147052      2.663468     -0.611256
  H      -8.571528      0.702650      0.141879
  H      -3.823037     -1.897275      5.144363
  H      -4.058199      1.482840      2.137979
  H      -7.802296     11.208236     -0.288575
  H      -6.308701     11.118400     -1.254877
  H      -7.871657     10.584765     -1.981049
  H      -5.851178     11.085706      1.113418
  H      -4.601049     10.614911      3.229310
  H      -4.716677      3.586216      3.409535
  H      -6.547121      6.823445      0.621655
  H     -13.710065     -1.920126      2.213316
  H     -12.599117     -1.035035      1.174181
  H     -13.685593     -0.166932      2.204050
  H     -11.798503      1.175176      1.620977
  H     -10.084912      2.977299      1.833050
  H      -6.608962      2.034763      7.226822
  H     -10.042884     -0.821793      5.022831
  N      -1.945906      1.558127      3.487940
  N      -0.941421      1.658308      2.801871
  H      -0.661710      0.785321      2.316537
89
Coordinates from ORCA-job orca E -6724.204004771097
  N      -2.923254     -0.020953      5.629161
  Mo     -3.350870      1.759507      4.614157
  N      -4.830959      2.186167      6.160946
  C      -4.266356      2.959033      7.257832
  C      -2.857732      2.470107      7.567779
  N      -2.015324      2.245260      6.330506
  C      -1.083534      1.091310      6.562493
  C      -1.887912     -0.209763      6.604315
  C      -1.212725      3.459995      5.952608
  C      -2.134705      4.541787      5.410168
  N      -3.136244      3.833951      4.643071
  H      -1.236091     -1.063951      6.360167
  H      -2.319906     -0.395966      7.601616
  H      -0.387890      1.071747      5.713995
  H      -0.512881      1.254517      7.490206
  H      -2.609523      5.129508      6.214146
  H      -1.573532      5.250638      4.780312
  H      -0.630487      3.800759      6.822884
  H      -0.519148      3.138145      5.164036
  H      -4.871212      2.862036      8.177200
  H      -4.255730      4.031433      6.998206
  H      -2.933030      1.504666      8.082568
  H      -2.321750      3.169375      8.229750
  C      -5.068996      4.365906     -0.635634
  C      -4.590891      3.361723      0.380803
  O      -3.473123      3.456605      0.877181
  C      -5.492102      2.225980      0.769117
  C      -6.731846      2.019218      0.190446
  C      -7.518352      0.940827      0.588623
  C      -7.067474      0.077905      1.575698
  F      -7.860194     -0.936146      1.937609
  C      -5.847789      0.262302      2.201410
  C      -5.353801     -0.652014      3.253245
  O      -5.713446     -1.788388      3.404667
  N      -4.378143     -0.095105      4.048757
  C      -3.724253     -0.821392      4.972048
  C      -5.075667      1.335236      1.757166
  C      -7.274824     10.567517     -1.050786
  C      -7.050729      9.155988     -0.557530
  O      -7.494794      8.178147     -1.186119
  C      -6.283224      8.966815      0.706384
  C      -5.730194     10.047655      1.426970
  C      -5.023087      9.814143      2.595274
  C      -4.856065      8.501857      3.045315
  F      -4.182989      8.351099      4.199933
  C      -5.390128      7.388180      2.357827
  C      -5.272247      5.936261      2.753252
  O      -6.080165      5.111215      2.271252
  N      -4.213100      5.645614      3.604397
  C      -4.055786      4.360143      3.868121
  C      -6.108956      7.665466      1.194940
  C     -13.066606     -1.076197      2.176721
  C     -12.029881     -1.093571      3.279361
  O     -12.013136     -1.980566      4.094267
  C     -11.035486      0.024662      3.324342
  C     -11.061647      1.115423      2.400232
  C     -10.120196      2.136856      2.489234
  C      -9.134912      2.054934      3.494605
  F      -8.251018      3.074204      3.548819
  C      -9.067718      0.986364      4.427057
  C      -8.054860      0.890266      5.531949
  O      -8.371186      0.351664      6.577365
  N      -6.815290      1.394270      5.231711
  C      -6.114498      1.858453      6.245864
  C     -10.044448     -0.007607      4.328421
  H      -6.041220      4.762635     -0.346068
  H      -4.340023      5.191535     -0.713868
  H      -5.177971      3.890027     -1.622831
  H      -7.096970      2.698453     -0.574013
  H      -8.491244      0.762477      0.159640
  H      -3.846472     -1.902242      5.115612
  H      -4.074806      1.478636      2.147342
  H      -7.787914     11.170111     -0.294527
  H      -6.317530     11.067653     -1.262760
  H      -7.875546     10.532918     -1.959458
  H      -5.852359     11.074497      1.079488
  H      -4.596905     10.633209      3.178364
  H      -4.732779      3.596367      3.408517
  H      -6.546045      6.825036      0.653016
  H     -13.687298     -1.985314      2.272656
  H     -12.580247     -1.056785      1.168978
  H     -13.712490     -0.158917      2.250990
  H     -11.822843      1.171544      1.612927
  H     -10.120409      3.004520      1.785820
  H      -6.619641      2.040847      7.213971
  H     -10.025852     -0.842376      5.055360
  N      -1.949198      1.556944      3.474891
  N      -0.930173      1.653000      2.780581
  H      -0.654028      0.782689      2.296986
89
Coordinates from ORCA-job orca E -6724.203804141470
  N      -2.904739     -0.020532      5.637225
  Mo     -3.323706      1.764524      4.629669
  N      -4.811637      2.182920      6.170829
  C      -4.250324      2.948115      7.275654
  C      -2.841791      2.457064      7.588473
  N      -1.995164      2.239147      6.354002
  C      -1.066967      1.082560      6.584232
  C      -1.872689     -0.216309      6.616541
  C      -1.189418      3.453644      5.986819
  C      -2.105611      4.539911      5.445342
  N      -3.105717      3.839776      4.669172
  H      -1.221724     -1.069479      6.370684
  H      -2.307146     -0.408485      7.610482
  H      -0.368876      1.068183      5.739344
  H      -0.498235      1.239026      7.515592
  H      -2.581967      5.124473      6.250552
  H      -1.540161      5.250172      4.823375
  H      -0.609875      3.788464      6.861823
  H      -0.493118      3.134831      5.200585
  H      -4.859255      2.845079      8.190750
  H      -4.238710      4.021490      7.023276
  H      -2.919329      1.489129      8.095748
  H      -2.307796      3.151068      8.256976
  C      -5.095223      4.327481     -0.659030
  C      -4.597323      3.339239      0.359127
  O      -3.452070      3.442088      0.866507
  C      -5.502874      2.213832      0.737476
  C      -6.745244      2.011162      0.145760
  C      -7.521479      0.953159      0.523580
  C      -7.064957      0.098849      1.516023
  F      -7.853701     -0.908839      1.865633
  C      -5.839262      0.279194      2.162026
  C      -5.346184     -0.641313      3.232333
  O      -5.762755     -1.827758      3.351477
  N      -4.356356     -0.079583      4.047062
  C      -3.703297     -0.815669      4.975080
  C      -5.073378      1.336008      1.731105
  C      -7.391042     10.443418     -1.048281
  C      -7.116852      9.053141     -0.533465
  O      -7.525015      8.078974     -1.134537
  C      -6.334778      8.901800      0.724846
  C      -5.812476      9.988671      1.424911
  C      -5.091967      9.783600      2.588712
  C      -4.883343      8.492211      3.051746
  F      -4.199734      8.366370      4.201539
  C      -5.384716      7.374725      2.384555
  C      -5.223662      5.938921      2.792663
  O      -6.009239      5.111198      2.329047
  N      -4.171091      5.665962      3.639476
  C      -4.019047      4.374417      3.895138
  C      -6.117305      7.622442      1.225948
  C     -13.068349     -0.925409      2.118316
  C     -12.042187     -0.969918      3.236023
  O     -12.055439     -1.888196      4.075774
  C     -11.021514      0.112079      3.303739
  C     -11.012579      1.166085      2.410183
  C     -10.052492      2.153969      2.513193
  C      -9.083783      2.068560      3.508988
  F      -8.184957      3.055346      3.576614
  C      -9.049762      1.030053      4.418642
  C      -8.050085      0.917941      5.533328
  O      -8.389944      0.377324      6.587452
  N      -6.798864      1.406539      5.232880
  C      -6.095183      1.860229      6.247449
  C     -10.046731      0.070410      4.302583
  H      -6.070613      4.734751     -0.375857
  H      -4.372469      5.137523     -0.738581
  H      -5.209111      3.841716     -1.631527
  H      -7.113788      2.686132     -0.626103
  H      -8.499170      0.774041      0.077776
  H      -3.824771     -1.902993      5.117107
  H      -4.060133      1.484650      2.134732
  H      -7.918796     11.043274     -0.296346
  H      -6.451981     10.960204     -1.274202
  H      -7.995532     10.377611     -1.955549
  H      -5.967671     11.002358      1.067204
  H      -4.686821     10.610721      3.158744
  H      -4.693451      3.613809      3.429729
  H      -6.532306      6.771429      0.696800
  H     -13.721267     -1.803726      2.199130
  H     -12.578928     -0.921533      1.127266
  H     -13.675805     -0.006816      2.181619
  H     -11.763645      1.229869      1.625572
  H     -10.028658      2.990862      1.833496
  H      -6.600160      2.038313      7.214749
  H     -10.058036     -0.741477      5.009328
  N      -1.918689      1.567551      3.497797
  N      -0.900505      1.654317      2.806126
  H      -0.641508      0.782620      2.312274
89
Coordinates from ORCA-job orca E -6724.204719375902
  N      -2.909932     -0.015432      5.646420
  Mo     -3.333195      1.763703      4.627188
  N      -4.820907      2.186307      6.164878
  C      -4.261852      2.962096      7.261189
  C      -2.851875      2.478647      7.578043
  N      -2.004054      2.255102      6.348832
  C      -1.070834      1.105523      6.589877
  C      -1.877386     -0.198465      6.629824
  C      -1.201884      3.470709      5.970669
  C      -2.122233      4.550745      5.418718
  N      -3.123696      3.844662      4.648779
  H      -1.222357     -1.051682      6.391681
  H      -2.316241     -0.383470      7.624925
  H      -0.370462      1.087211      5.746155
  H      -0.505288      1.271362      7.520512
  H      -2.598864      5.139852      6.217883
  H      -1.557917      5.257322      4.789611
  H      -0.624226      3.814705      6.843368
  H      -0.505054      3.148103      5.187943
  H      -4.869178      2.865209      8.176590
  H      -4.252986      4.031857      6.999168
  H      -2.925871      1.513532      8.093156
  H      -2.320508      3.179236      8.239246
  C      -5.121524      4.362830     -0.687781
  C      -4.622898      3.366225      0.332573
  O      -3.489954      3.463134      0.830776
  C      -5.519389      2.222859      0.724026
  C      -6.801751      1.992700      0.128319
  C      -7.596714      0.902827      0.528566
  C      -7.126746      0.044810      1.529862
  F      -7.932019     -0.986670      1.898814
  C      -5.860741      0.250033      2.172915
  C      -5.345807     -0.667847      3.244380
  O      -5.717804     -1.850167      3.395074
  N      -4.356398     -0.097136      4.060527
  C      -3.702329     -0.816597      4.991201
  C      -5.079745      1.339629      1.725514
  C      -7.271289     10.572114     -1.050690
  C      -7.023098      9.157908     -0.557868
  O      -7.437407      8.201256     -1.187610
  C      -6.261693      8.968081      0.717551
  C      -5.724581     10.040918      1.452895
  C      -5.020014      9.802023      2.634001
  C      -4.845165      8.491105      3.075159
  F      -4.178063      8.328792      4.241314
  C      -5.362964      7.389733      2.374842
  C      -5.231317      5.942781      2.768785
  O      -6.021184      5.130194      2.291290
  N      -4.185363      5.662958      3.614281
  C      -4.036352      4.377058      3.875085
  C      -6.078485      7.668354      1.200405
  C     -13.072348     -1.088079      2.180352
  C     -12.037372     -1.093895      3.277733
  O     -12.027812     -1.993632      4.107314
  C     -11.033283      0.025477      3.320211
  C     -11.040714      1.110959      2.402288
  C     -10.091613      2.138681      2.487660
  C      -9.123007      2.071681      3.469510
  F      -8.231465      3.104372      3.516212
  C      -9.067210      1.005515      4.406481
  C      -8.048065      0.898938      5.528816
  O      -8.366286      0.348825      6.620494
  N      -6.807867      1.394441      5.230133
  C      -6.105247      1.860089      6.245230
  C     -10.056174      0.002791      4.311320
  H      -6.113711      4.754548     -0.388827
  H      -4.409931      5.193952     -0.777497
  H      -5.230671      3.872413     -1.671169
  H      -7.176672      2.668999     -0.646327
  H      -8.587354      0.712006      0.088127
  H      -3.817791     -1.892833      5.139599
  H      -4.062571      1.499446      2.125768
  H      -7.811004     11.167758     -0.287936
  H      -6.315885     11.092266     -1.250188
  H      -7.867183     10.529377     -1.975715
  H      -5.851455     11.070477      1.113861
  H      -4.604000     10.619765      3.230482
  H      -4.716384      3.617676      3.415045
  H      -6.505657      6.826085      0.647715
  H     -13.708860     -1.969651      2.267451
  H     -12.591514     -1.079752      1.205084
  H     -13.693245     -0.199375      2.241074
  H     -11.795351      1.167096      1.619241
  H     -10.083717      2.991043      1.799069
  H      -6.612951      2.049659      7.210581
  H     -10.048548     -0.826664      5.038931
  N      -1.939199      1.562435      3.499576
  N      -0.938779      1.658203      2.821941
  H      -0.655515      0.780855      2.341548
89
Coordinates from ORCA-job orca E -6724.200555784731
  N      -2.901415     -0.021013      5.638569
  Mo     -3.348472      1.749465      4.612953
  N      -4.826037      2.177705      6.157228
  C      -4.265301      2.963076      7.248721
  C      -2.852714      2.487008      7.559728
  N      -2.011587      2.259108      6.321491
  C      -1.068743      1.114599      6.558675
  C      -1.862420     -0.194059      6.611987
  C      -1.219870      3.478652      5.931225
  C      -2.152483      4.549405      5.382957
  N      -3.153446      3.826176      4.624683
  H      -1.204600     -1.044928      6.374171
  H      -2.291323     -0.374674      7.610943
  H      -0.374566      1.093705      5.708895
  H      -0.497079      1.291093      7.483223
  H      -2.629562      5.141386      6.183102
  H      -1.598870      5.257821      4.743931
  H      -0.637915      3.832243      6.797988
  H      -0.525478      3.155989      5.143700
  H      -4.868417      2.869536      8.169011
  H      -4.263425      4.033792      6.979879
  H      -2.919808      1.525397      8.082714
  H      -2.320870      3.195906      8.215843
  C      -5.122523      4.342246     -0.590741
  C      -4.643153      3.333251      0.420255
  O      -3.582549      3.410191      0.912822
  C      -5.522964      2.198900      0.797478
  C      -6.782044      1.977125      0.216247
  C      -7.563967      0.883051      0.617805
  C      -7.092716      0.019536      1.605915
  F      -7.892608     -1.007519      1.971033
  C      -5.846820      0.221981      2.230050
  C      -5.326337     -0.681831      3.283588
  O      -5.651780     -1.811076      3.447814
  N      -4.358480     -0.116233      4.068411
  C      -3.697138     -0.831272      4.990807
  C      -5.081458      1.311277      1.781848
  C      -7.225306     10.643986     -1.058139
  C      -7.016499      9.221297     -0.581116
  O      -7.463092      8.258903     -1.232722
  C      -6.263608      9.000886      0.692598
  C      -5.704703     10.067325      1.435169
  C      -5.009347      9.809417      2.613195
  C      -4.860848      8.487325      3.050957
  F      -4.200210      8.310094      4.214896
  C      -5.401279      7.388233      2.343669
  C      -5.298498      5.933065      2.733088
  O      -6.115916      5.117871      2.246347
  N      -4.234714      5.632326      3.586712
  C      -4.080621      4.347989      3.852150
  C      -6.107879      7.687622      1.170371
  C     -13.047742     -1.048474      2.128399
  C     -12.009819     -1.081155      3.232253
  O     -11.985207     -1.994625      4.047179
  C     -11.022376      0.025454      3.301642
  C     -11.049715      1.104713      2.413662
  C     -10.112952      2.118892      2.519604
  C      -9.130850      2.042224      3.503549
  F      -8.249627      3.058081      3.563856
  C      -9.059153      0.976783      4.411628
  C      -8.042073      0.877184      5.509810
  O      -8.362574      0.316962      6.580247
  N      -6.806136      1.381962      5.220913
  C      -6.111375      1.847542      6.241114
  C     -10.033461     -0.008675      4.295331
  H      -6.101513      4.735850     -0.305090
  H      -4.401426      5.159890     -0.651836
  H      -5.224824      3.877798     -1.588717
  H      -7.166698      2.653807     -0.544684
  H      -8.548110      0.696928      0.191552
  H      -3.811436     -1.909545      5.141227
  H      -4.072014      1.466352      2.167663
  H      -7.744337     11.236346     -0.297854
  H      -6.261537     11.139661     -1.249494
  H      -7.817239     10.632646     -1.977574
  H      -5.812273     11.101897      1.098121
  H      -4.579543     10.616911      3.211770
  H      -4.764404      3.588690      3.396878
  H      -6.547864      6.857982      0.614665
  H     -13.663671     -1.949926      2.208029
  H     -12.568856     -1.014620      1.133570
  H     -13.690200     -0.143216      2.209728
  H     -11.808211      1.158347      1.640220
  H     -10.113211      2.963907      1.853365
  H      -6.621591      2.034270      7.206750
  H     -10.012944     -0.832173      4.995887
  N      -1.951266      1.548297      3.474854
  N      -0.938764      1.652236      2.784591
  H      -0.657555      0.776129      2.305115
89
Coordinates from ORCA-job orca E -6724.205020269794
  N      -2.903838     -0.020986      5.641474
  Mo     -3.341068      1.751222      4.618590
  N      -4.818745      2.175608      6.168794
  C      -4.252786      2.954185      7.260135
  C      -2.840279      2.473551      7.566395
  N      -2.002245      2.248214      6.327794
  C      -1.066407      1.099778      6.564251
  C      -1.864572     -0.201443      6.616702
  C      -1.205030      3.461160      5.940987
  C      -2.129103      4.536573      5.394928
  N      -3.134982      3.827013      4.636095
  H      -1.209746     -1.053220      6.374569
  H      -2.291654     -0.386742      7.616987
  H      -0.374267      1.080462      5.713908
  H      -0.492434      1.268555      7.489015
  H      -2.599519      5.128385      6.197478
  H      -1.571585      5.241678      4.759913
  H      -0.620755      3.807043      6.807153
  H      -0.513495      3.136254      5.153048
  H      -4.853199      2.856329      8.181377
  H      -4.248567      4.024955      6.997497
  H      -2.908829      1.509015      8.082490
  H      -2.304635      3.175230      8.224045
  C      -5.084504      4.327993     -0.600595
  C      -4.590665      3.326681      0.409462
  O      -3.443565      3.418658      0.908561
  C      -5.500233      2.197756      0.784279
  C      -6.734225      1.992958      0.198936
  C      -7.510064      0.923229      0.580558
  C      -7.057442      0.066011      1.566960
  F      -7.839705     -0.945198      1.917458
  C      -5.844453      0.248472      2.201898
  C      -5.348953     -0.665610      3.259016
  O      -5.735315     -1.817050      3.393635
  N      -4.367804     -0.101139      4.058352
  C      -3.705633     -0.827792      4.988069
  C      -5.078967      1.314017      1.770506
  C      -7.342103     10.534559     -1.049791
  C      -7.102220      9.128682     -0.546306
  O      -7.549099      8.148128     -1.162646
  C      -6.314146      8.954615      0.713147
  C      -5.757404     10.034849      1.418426
  C      -5.036406      9.810742      2.582597
  C      -4.858942      8.507253      3.043670
  F      -4.172736      8.364815      4.194673
  C      -5.394018      7.394324      2.370373
  C      -5.265698      5.947724      2.773010
  O      -6.086711      5.129591      2.308343
  N      -4.202175      5.653366      3.613815
  C      -4.056933      4.363044      3.871197
  C      -6.126722      7.662755      1.211798
  C     -13.069648     -0.982509      2.094157
  C     -12.050394     -1.018844      3.221549
  O     -12.064568     -1.932116      4.059445
  C     -11.032301      0.070211      3.299660
  C     -11.030849      1.155576      2.382734
  C     -10.072415      2.148809      2.497443
  C      -9.098029      2.048801      3.521246
  F      -8.197685      3.040913      3.604370
  C      -9.061551      0.990228      4.444267
  C      -8.065664      0.881131      5.565225
  O      -8.401398      0.349276      6.595565
  N      -6.810510      1.385365      5.249792
  C      -6.103164      1.851186      6.256860
  C     -10.051991      0.017667      4.324259
  H      -6.061735      4.737671     -0.307690
  H      -4.351326      5.139589     -0.667418
  H      -5.200738      3.851168     -1.589789
  H      -7.099820      2.669492     -0.567400
  H      -8.479694      0.741906      0.140624
  H      -3.821242     -1.914963      5.136540
  H      -4.073437      1.462202      2.169103
  H      -7.852385     11.145161     -0.288711
  H      -6.388347     11.031555     -1.277697
  H      -7.952906     10.489704     -1.955676
  H      -5.888696     11.055150      1.062810
  H      -4.607217     10.629709      3.154658
  H      -4.745171      3.608976      3.415146
  H      -6.566020      6.821455      0.680414
  H     -13.720349     -1.857433      2.165153
  H     -12.579322     -0.978427      1.111468
  H     -13.673876     -0.073577      2.149415
  H     -11.785364      1.231062      1.577840
  H     -10.050026      3.006044      1.805441
  H      -6.605407      2.034898      7.227286
  H     -10.060246     -0.810094      5.041351
  N      -1.941920      1.552340      3.476724
  N      -0.923034      1.643115      2.775122
  H      -0.650980      0.780037      2.285731
89
Coordinates from ORCA-job orca E -6724.204885629610
  N      -2.904509     -0.021306      5.644876
  Mo     -3.334393      1.758051      4.626253
  N      -4.824625      2.177344      6.162610
  C      -4.268656      2.953477      7.261367
  C      -2.857126      2.473125      7.578651
  N      -2.007983      2.252263      6.348587
  C      -1.071254      1.104407      6.588560
  C      -1.872080     -0.202580      6.628252
  C      -1.209199      3.470343      5.971021
  C      -2.131902      4.548006      5.418856
  N      -3.132530      3.839716      4.649084
  H      -1.215107     -1.054781      6.390554
  H      -2.310244     -0.389260      7.623352
  H      -0.370961      1.089381      5.744915
  H      -0.505366      1.271452      7.520004
  H      -2.610225      5.137202      6.217888
  H      -1.569525      5.255632      4.789812
  H      -0.632838      3.816314      6.844082
  H      -0.510323      3.149481      5.188784
  H      -4.877526      2.854396      8.176343
  H      -4.262342      4.024184      7.000263
  H      -2.929145      1.507503      8.092833
  H      -2.327746      3.174885      8.241605
  C      -5.123246      4.355421     -0.702983
  C      -4.614706      3.368635      0.316910
  O      -3.459582      3.494049      0.804955
  C      -5.508418      2.215351      0.722948
  C      -6.772312      1.985584      0.138473
  C      -7.558876      0.899975      0.538771
  C      -7.092390      0.044543      1.534158
  F      -7.887019     -0.983655      1.904830
  C      -5.846531      0.246942      2.170150
  C      -5.343048     -0.673604      3.240321
  O      -5.733339     -1.866359      3.377479
  N      -4.352589     -0.101236      4.059443
  C      -3.695541     -0.823473      4.988713
  C      -5.073472      1.331842      1.723024
  C      -7.283390     10.534328     -1.041711
  C      -7.027377      9.128257     -0.545080
  O      -7.428202      8.166910     -1.168071
  C      -6.272280      8.952010      0.726883
  C      -5.747580     10.030117      1.453806
  C      -5.049839      9.802983      2.630990
  C      -4.868944      8.498278      3.078160
  F      -4.208706      8.348189      4.241554
  C      -5.374912      7.391031      2.385166
  C      -5.238815      5.947103      2.782672
  O      -6.028049      5.131673      2.311607
  N      -4.192364      5.667231      3.625595
  C      -4.047042      4.377419      3.880020
  C      -6.083081      7.658966      1.213731
  C     -13.070915     -1.025762      2.182808
  C     -12.033729     -1.049233      3.281063
  O     -12.023532     -1.945657      4.108021
  C     -11.028663      0.055324      3.320324
  C     -11.034297      1.114472      2.419066
  C     -10.083942      2.124984      2.501661
  C      -9.113733      2.059508      3.473516
  F      -8.223677      3.069558      3.520515
  C      -9.061157      1.016410      4.393358
  C      -8.046859      0.913821      5.501447
  O      -8.373670      0.367726      6.589427
  N      -6.806042      1.396928      5.215610
  C      -6.108329      1.856264      6.235155
  C     -10.051796      0.035473      4.297276
  H      -6.105592      4.743837     -0.403041
  H      -4.414407      5.195471     -0.807222
  H      -5.234305      3.856606     -1.670664
  H      -7.147210      2.661047     -0.633887
  H      -8.543206      0.708477      0.104412
  H      -3.809713     -1.904029      5.134937
  H      -4.061556      1.492555      2.119330
  H      -7.827976     11.125458     -0.287478
  H      -6.334651     11.059151     -1.238506
  H      -7.871091     10.483845     -1.964157
  H      -5.880806     11.054942      1.108854
  H      -4.642650     10.624689      3.222142
  H      -4.730941      3.624793      3.419390
  H      -6.500987      6.812902      0.664448
  H     -13.707236     -1.922220      2.284662
  H     -12.578582     -1.017080      1.176990
  H     -13.706408     -0.105069      2.253103
  H     -11.787172      1.163498      1.651246
  H     -10.075026      2.969634      1.815114
  H      -6.619094      2.045425      7.197187
  H     -10.047823     -0.779101      5.013956
  N      -1.933566      1.561080      3.498441
  N      -0.925689      1.653981      2.815988
  H      -0.650721      0.771232      2.334491
89
Coordinates from ORCA-job orca E -6724.204963912012
  N      -2.887838     -0.016510      5.647092
  Mo     -3.329353      1.755047      4.625419
  N      -4.814392      2.180591      6.165198
  C      -4.256409      2.965091      7.259315
  C      -2.844476      2.487991      7.573811
  N      -1.999453      2.261274      6.338993
  C      -1.058212      1.116268      6.577936
  C      -1.853054     -0.191572      6.624780
  C      -1.205463      3.479603      5.952853
  C      -2.134004      4.551988      5.401896
  N      -3.136026      3.833501      4.639222
  H      -1.194873     -1.040855      6.387148
  H      -2.285273     -0.373883      7.620180
  H      -0.360940      1.095870      5.731121
  H      -0.489499      1.291134      7.504716
  H      -2.611616      5.144553      6.201095
  H      -1.577019      5.259231      4.765346
  H      -0.626392      3.831521      6.822553
  H      -0.508573      3.156751      5.168024
  H      -4.861734      2.869293      8.177524
  H      -4.254439      4.035647      6.992558
  H      -2.914004      1.526181      8.094347
  H      -2.314352      3.194475      8.233001
  C      -5.219990      4.320630     -0.632312
  C      -4.699373      3.325371      0.389494
  O      -3.605264      3.405049      0.893045
  C      -5.567356      2.197670      0.767836
  C      -6.846178      1.967164      0.174537
  C      -7.606405      0.878524      0.564265
  C      -7.110067      0.022319      1.559793
  F      -7.897419     -1.009546      1.917415
  C      -5.845630      0.233441      2.201430
  C      -5.311093     -0.672604      3.271875
  O      -5.662413     -1.844004      3.425348
  N      -4.336711     -0.104088      4.072410
  C      -3.678705     -0.821452      4.997090
  C      -5.095948      1.322537      1.759450
  C      -7.223298     10.600980     -1.060141
  C      -6.989985      9.190327     -0.568809
  O      -7.404004      8.239420     -1.205981
  C      -6.243285      8.986699      0.708972
  C      -5.706455     10.053347      1.447910
  C      -5.014568      9.807133      2.631705
  C      -4.850342      8.495865      3.075415
  F      -4.195647      8.327443      4.244310
  C      -5.368426      7.399065      2.372343
  C      -5.247498      5.953771      2.768192
  O      -6.047215      5.143855      2.292846
  N      -4.194151      5.658033      3.617169
  C      -4.057107      4.368202      3.871497
  C      -6.071559      7.684931      1.193370
  C     -13.052684     -1.064243      2.115748
  C     -12.023086     -1.076752      3.226034
  O     -12.016385     -1.981576      4.050584
  C     -11.024334      0.032357      3.294110
  C     -11.044376      1.117498      2.388666
  C     -10.100127      2.141134      2.487984
  C      -9.121626      2.064625      3.481339
  F      -8.238152      3.096165      3.527177
  C      -9.054147      0.989468      4.411949
  C      -8.036154      0.886947      5.529950
  O      -8.355725      0.330504      6.614870
  N      -6.798710      1.386977      5.228382
  C      -6.100346      1.855686      6.244812
  C     -10.038122     -0.004047      4.299143
  H      -6.210125      4.709505     -0.339585
  H      -4.506536      5.131808     -0.700478
  H      -5.335647      3.856167     -1.635029
  H      -7.249285      2.636650     -0.592200
  H      -8.600847      0.686001      0.126548
  H      -3.790841     -1.897834      5.146727
  H      -4.072181      1.486669      2.150549
  H      -7.761234     11.188713     -0.307928
  H      -6.267291     11.110038     -1.247044
  H      -7.807625     10.572146     -1.987238
  H      -5.826313     11.082059      1.105833
  H      -4.599437     10.617748      3.229878
  H      -4.746836      3.620039      3.411659
  H      -6.496133      6.850219      0.637616
  H     -13.685580     -1.939324      2.182935
  H     -12.585259     -1.050792      1.156647
  H     -13.661271     -0.182503      2.174623
  H     -11.804146      1.177994      1.600405
  H     -10.098324      2.991146      1.806001
  H      -6.609171      2.042954      7.210583
  H     -10.022924     -0.835299      5.017473
  N      -1.927367      1.559070      3.496879
  N      -0.918488      1.662503      2.817957
  H      -0.643684      0.794997      2.331891
89
Coordinates from ORCA-job orca E -6724.205671835347
  N      -2.903011     -0.019207      5.641102
  Mo     -3.357712      1.744015      4.608535
  N      -4.830062      2.170476      6.160050
  C      -4.264699      2.958478      7.244051
  C      -2.849258      2.488518      7.547855
  N      -2.015075      2.260092      6.307730
  C      -1.070148      1.120996      6.547792
  C      -1.858596     -0.185721      6.612819
  C      -1.227331      3.475058      5.907817
  C      -2.160119      4.540193      5.357967
  N      -3.167193      3.820089      4.610343
  H      -1.198539     -1.034835      6.374216
  H      -2.281354     -0.366596      7.616706
  H      -0.381406      1.100518      5.694493
  H      -0.494130      1.300720      7.467891
  H      -2.629796      5.135821      6.157317
  H      -1.609943      5.243395      4.713827
  H      -0.642004      3.831257      6.768608
  H      -0.537133      3.148504      5.119780
  H      -4.860936      2.863229      8.167892
  H      -4.267845      4.027092      6.974286
  H      -2.910084      1.526962      8.071067
  H      -2.315818      3.197789      8.198677
  C      -5.074759      4.335944     -0.566975
  C      -4.607978      3.328979      0.433789
  O      -3.501714      3.419485      0.918393
  C      -5.516417      2.191237      0.812358
  C      -6.755512      1.976931      0.229178
  C      -7.534526      0.888395      0.616091
  C      -7.080070      0.025092      1.598945
  F      -7.864583     -0.997882      1.951004
  C      -5.859066      0.218635      2.228485
  C      -5.352923     -0.689924      3.279276
  O      -5.704744     -1.822828      3.431015
  N      -4.374947     -0.118268      4.067754
  C      -3.703191     -0.835902      4.995973
  C      -5.095195      1.301136      1.794348
  C      -7.250843     10.636220     -1.058369
  C      -7.047925      9.214146     -0.568076
  O      -7.518195      8.240391     -1.204226
  C      -6.272437      9.009053      0.699174
  C      -5.693711     10.077354      1.421719
  C      -4.985305      9.827873      2.594355
  C      -4.842294      8.511547      3.046918
  F      -4.167913      8.343410      4.205847
  C      -5.399824      7.410266      2.357352
  C      -5.304564      5.956532      2.754891
  O      -6.144649      5.151367      2.284488
  N      -4.237051      5.645293      3.593644
  C      -4.096127      4.356203      3.851335
  C      -6.118881      7.702982      1.190104
  C     -13.054446     -1.060995      2.109062
  C     -12.036086     -1.089303      3.227363
  O     -12.041107     -2.012603      4.056004
  C     -11.031967      0.021228      3.305092
  C     -11.035287      1.116469      2.402220
  C     -10.084418      2.124280      2.520569
  C      -9.113920      2.034297      3.527289
  F      -8.217253      3.037528      3.615015
  C      -9.072241      0.968570      4.436770
  C      -8.074046      0.863108      5.550998
  O      -8.409371      0.317548      6.591477
  N      -6.820631      1.375871      5.241411
  C      -6.115826      1.846063      6.250661
  C     -10.055595     -0.020117      4.315404
  H      -6.045808      4.749511     -0.278188
  H      -4.338886      5.150893     -0.628516
  H      -5.181741      3.856900     -1.553885
  H      -7.122123      2.656428     -0.532064
  H      -8.503520      0.703260      0.182421
  H      -3.813387     -1.921856      5.148779
  H      -4.091050      1.453258      2.186234
  H      -7.755127     11.251497     -0.292419
  H      -6.281894     11.117591     -1.273994
  H      -7.856708     10.615642     -1.970725
  H      -5.798250     11.106412      1.073770
  H      -4.540980     10.636433      3.178053
  H      -4.793731      3.609047      3.400744
  H      -6.572613      6.872502      0.647489
  H     -13.691693     -1.954997      2.181731
  H     -12.553616     -1.040066      1.121434
  H     -13.680210     -0.156455      2.174763
  H     -11.786760      1.184793      1.608103
  H     -10.064748      2.977133      1.848242
  H      -6.619440      2.032720      7.220933
  H     -10.057215     -0.851375      5.021706
  N      -1.965340      1.546087      3.465437
  N      -0.953976      1.645151      2.767289
  H      -0.675461      0.775722      2.273764
89
Coordinates from ORCA-job orca E -6724.204968366242
  N      -2.874477     -0.034220      5.640918
  Mo     -3.326949      1.738926      4.614020
  N      -4.826246      2.151049      6.147580
  C      -4.277181      2.938413      7.244791
  C      -2.859105      2.473760      7.566252
  N      -2.005546      2.256428      6.338382
  C      -1.054526      1.115891      6.583678
  C      -1.841421     -0.202641      6.627120
  C      -1.218917      3.484716      5.956970
  C      -2.154600      4.552215      5.398480
  N      -3.150771      3.829731      4.630900
  H      -1.174215     -1.050699      6.394691
  H      -2.280339     -0.391242      7.620894
  H      -0.352408      1.105337      5.741697
  H      -0.488725      1.292700      7.516594
  H      -2.640404      5.142302      6.194536
  H      -1.598310      5.263703      4.767231
  H      -0.646918      3.841851      6.829826
  H      -0.514119      3.167687      5.177903
  H      -4.886708      2.836961      8.159201
  H      -4.281413      4.009546      6.979674
  H      -2.921777      1.508089      8.084194
  H      -2.337421      3.184331      8.227887
  C      -5.111991      4.336320     -0.652298
  C      -4.570692      3.341971      0.369216
  O      -3.414393      3.468045      0.866823
  C      -5.460409      2.188122      0.760453
  C      -6.718291      1.967648      0.182731
  C      -7.506302      0.885176      0.573145
  C      -7.034396      0.026576      1.554428
  F      -7.830632     -0.996450      1.919849
  C      -5.795105      0.220380      2.182383
  C      -5.291375     -0.697226      3.242501
  O      -5.662937     -1.867371      3.367335
  N      -4.318241     -0.129016      4.057206
  C      -3.657225     -0.842828      4.986691
  C      -5.024138      1.300996      1.746338
  C      -7.274837     10.552070     -1.040492
  C      -7.021993      9.145686     -0.554986
  O      -7.417402      8.182096     -1.197693
  C      -6.279478      8.961862      0.724834
  C      -5.761102     10.034496      1.464392
  C      -5.075661      9.800089      2.645196
  C      -4.898941      8.493385      3.085795
  F      -4.250720      8.336857      4.254067
  C      -5.399253      7.389790      2.379370
  C      -5.269430      5.941992      2.766454
  O      -6.071004      5.126033      2.286308
  N      -4.219112      5.654273      3.611592
  C      -4.072751      4.363219      3.863946
  C      -6.095846      7.666860      1.204682
  C     -13.125771     -0.967570      2.195760
  C     -12.066955     -1.002030      3.295423
  O     -12.036337     -1.896822      4.144872
  C     -11.064190      0.080538      3.316517
  C     -11.098341      1.122029      2.395814
  C     -10.153386      2.116474      2.455828
  C      -9.153689      2.046017      3.435339
  F      -8.268697      3.041984      3.461271
  C      -9.071678      1.012827      4.377609
  C      -8.038610      0.910567      5.486406
  O      -8.341589      0.392943      6.561177
  N      -6.807467      1.369503      5.200650
  C      -6.109741      1.829730      6.218726
  C     -10.057521      0.054104      4.299881
  H      -6.102330      4.700979     -0.339557
  H      -4.408837      5.179849     -0.749038
  H      -5.226026      3.865530     -1.638692
  H      -7.103442      2.646695     -0.578085
  H      -8.501509      0.700319      0.144671
  H      -3.763529     -1.919739      5.135042
  H      -4.010356      1.456141      2.141004
  H      -7.826934     11.131361     -0.289864
  H      -6.327381     11.078162     -1.218239
  H      -7.850311     10.511240     -1.969747
  H      -5.891004     11.059474      1.124280
  H      -4.674256     10.615872      3.244929
  H      -4.756904      3.610638      3.404744
  H      -6.509263      6.827618      0.645963
  H     -13.757423     -1.846375      2.315672
  H     -12.661122     -0.979765      1.170815
  H     -13.754688     -0.032156      2.258867
  H     -11.872228      1.171784      1.626382
  H     -10.167638      2.960837      1.743130
  H      -6.621721      2.028103      7.175837
  H     -10.032139     -0.749282      5.032042
  N      -1.913589      1.555041      3.489932
  N      -0.893061      1.655435      2.803977
  H      -0.608192      0.784749      2.337024
89
Coordinates from ORCA-job orca E -6724.205879224343
  N      -2.895249     -0.017610      5.654108
  Mo     -3.339372      1.753837      4.626853
  N      -4.818306      2.182636      6.170752
  C      -4.256964      2.968125      7.261256
  C      -2.843725      2.491911      7.572249
  N      -2.002788      2.262680      6.336226
  C      -1.061689      1.120064      6.577745
  C      -1.856868     -0.187158      6.631553
  C      -1.210582      3.478954      5.942138
  C      -2.138566      4.549156      5.388977
  N      -3.145602      3.832924      4.633492
  H      -1.201153     -1.037850      6.397754
  H      -2.288246     -0.363651      7.629713
  H      -0.366582      1.098751      5.729510
  H      -0.490973      1.297543      7.503486
  H      -2.610374      5.145432      6.186711
  H      -1.583484      5.252020      4.747500
  H      -0.629001      3.834261      6.808719
  H      -0.516140      3.153095      5.157258
  H      -4.858712      2.874195      8.182090
  H      -4.255617      4.037281      6.991822
  H      -2.911394      1.531263      8.094829
  H      -2.311196      3.199388      8.227509
  C      -5.253874      4.323701     -0.667575
  C      -4.713180      3.342414      0.348883
  O      -3.580058      3.462184      0.833908
  C      -5.577337      2.194031      0.753499
  C      -6.838748      1.956173      0.169781
  C      -7.596949      0.866728      0.566420
  C      -7.111563      0.014209      1.561138
  F      -7.887441     -1.018363      1.928077
  C      -5.866395      0.226532      2.196718
  C      -5.347483     -0.688430      3.270330
  O      -5.731805     -1.887482      3.413097
  N      -4.356387     -0.111785      4.079695
  C      -3.691632     -0.829883      5.009224
  C      -5.116331      1.316972      1.749835
  C      -7.212307     10.591986     -1.057613
  C      -6.968360      9.181773     -0.563596
  O      -7.364426      8.226697     -1.197993
  C      -6.232182      8.988776      0.717586
  C      -5.706983     10.059594      1.453415
  C      -5.024000      9.821254      2.638422
  C      -4.858435      8.512505      3.085740
  F      -4.213267      8.351434      4.256433
  C      -5.366538      7.412114      2.385340
  C      -5.245586      5.966714      2.784184
  O      -6.047490      5.160836      2.316200
  N      -4.195631      5.669573      3.623616
  C      -4.067455      4.376617      3.874430
  C      -6.059915      7.690215      1.205259
  C     -13.024123     -1.058006      2.105292
  C     -12.011207     -1.084698      3.220177
  O     -12.023037     -1.983892      4.025169
  C     -11.003367      0.025483      3.299997
  C     -10.991041      1.110777      2.413958
  C     -10.037959      2.132875      2.529912
  C      -9.086011      2.054820      3.515972
  F      -8.193859      3.078349      3.588002
  C      -9.051973      0.987268      4.419160
  C      -8.058271      0.885774      5.529909
  O      -8.410492      0.330743      6.598890
  N      -6.803079      1.393251      5.232927
  C      -6.104237      1.864475      6.246689
  C     -10.043036     -0.008112      4.294361
  H      -6.242842      4.703062     -0.361489
  H      -4.553485      5.156970     -0.765906
  H      -5.373368      3.836348     -1.646604
  H      -7.232980      2.626558     -0.599912
  H      -8.576840      0.670027      0.133316
  H      -3.802872     -1.914788      5.165371
  H      -4.103050      1.485162      2.140880
  H      -7.766503     11.177663     -0.308997
  H      -6.259043     11.113203     -1.236427
  H      -7.786248     10.553900     -1.989363
  H      -5.828212     11.087513      1.107600
  H      -4.616273     10.636761      3.235740
  H      -4.766721      3.635162      3.421503
  H      -6.477795      6.849481      0.649499
  H     -13.669780     -1.944431      2.167331
  H     -12.523626     -1.037900      1.137488
  H     -13.641138     -0.160111      2.167314
  H     -11.729909      1.171336      1.632759
  H     -10.013883      2.987932      1.861210
  H      -6.614999      2.058077      7.209559
  H     -10.052359     -0.839417      4.997965
  N      -1.941942      1.555832      3.493951
  N      -0.936883      1.650358      2.809234
  H      -0.667221      0.766550      2.320910
89
Coordinates from ORCA-job orca E -6724.203316268178
  N      -2.871568     -0.017891      5.652608
  Mo     -3.340864      1.738823      4.614094
  N      -4.812955      2.163912      6.167829
  C      -4.247567      2.958660      7.246425
  C      -2.828554      2.498025      7.547841
  N      -1.996072      2.269596      6.307448
  C      -1.043811      1.136906      6.548596
  C      -1.824024     -0.174874      6.621733
  C      -1.216481      3.487168      5.900172
  C      -2.155644      4.545715      5.347375
  N      -3.165294      3.820102      4.606694
  H      -1.158211     -1.021204      6.386119
  H      -2.244647     -0.355406      7.627151
  H      -0.357168      1.117274      5.692997
  H      -0.465002      1.322378      7.464100
  H      -2.624986      5.144094      6.144774
  H      -1.609066      5.248250      4.699184
  H      -0.630674      3.850085      6.757017
  H      -0.525976      3.159707      5.112824
  H      -4.839958      2.862683      8.172533
  H      -4.258134      4.026423      6.974142
  H      -2.883280      1.537512      8.073317
  H      -2.297928      3.212182      8.194775
  C      -5.125779      4.305804     -0.575065
  C      -4.660107      3.306476      0.424244
  O      -3.577858      3.394631      0.903839
  C      -5.554275      2.171195      0.812193
  C      -6.825110      1.939246      0.234542
  C      -7.595501      0.843375      0.637243
  C      -7.110494     -0.014272      1.626391
  F      -7.891229     -1.045792      1.993973
  C      -5.856186      0.197735      2.250429
  C      -5.321268     -0.702866      3.307813
  O      -5.653522     -1.854429      3.469306
  N      -4.343921     -0.126387      4.091325
  C      -3.666152     -0.835419      5.017164
  C      -5.101886      1.290542      1.799372
  C      -7.245438     10.624968     -1.053790
  C      -7.033588      9.207424     -0.564602
  O      -7.483997      8.243325     -1.202508
  C      -6.267797      9.003216      0.706642
  C      -5.698631     10.071512      1.436104
  C      -4.995367      9.821781      2.615730
  C      -4.849301      8.505789      3.066161
  F      -4.181767      8.335431      4.231014
  C      -5.397470      7.406426      2.370713
  C      -5.298553      5.957246      2.770052
  O      -6.128885      5.156083      2.308509
  N      -4.231871      5.649186      3.600342
  C      -4.097556      4.359875      3.855046
  C      -6.111790      7.697360      1.196664
  C     -13.057032     -1.025149      2.035499
  C     -12.040035     -1.061317      3.164761
  O     -12.043830     -1.991790      3.985199
  C     -11.037639      0.047729      3.262394
  C     -11.040512      1.163424      2.356094
  C     -10.081823      2.165262      2.503027
  C      -9.111559      2.054072      3.528483
  F      -8.206064      3.048781      3.646013
  C      -9.070620      0.976884      4.435595
  C      -8.069772      0.859468      5.573443
  O      -8.411416      0.291511      6.649615
  N      -6.809548      1.370123      5.254217
  C      -6.100844      1.843614      6.260549
  C     -10.061090     -0.011417      4.291015
  H      -6.097553      4.716832     -0.286828
  H      -4.396239      5.119108     -0.640253
  H      -5.231562      3.821265     -1.562980
  H      -7.212958      2.611659     -0.526677
  H      -8.578833      0.648014      0.214734
  H      -3.770118     -1.914686      5.176311
  H      -4.083235      1.456495      2.179086
  H      -7.762620     11.232114     -0.290862
  H      -6.280049     11.118631     -1.258500
  H      -7.842519     10.599050     -1.972581
  H      -5.804737     11.100721      1.090305
  H      -4.558315     10.630905      3.204883
  H      -4.802011      3.620071      3.408767
  H      -6.559195      6.866256      0.649685
  H     -13.685968     -1.924652      2.103849
  H     -12.563476     -1.002888      1.053430
  H     -13.683417     -0.125182      2.100090
  H     -11.792575      1.250928      1.541731
  H     -10.063198      3.015570      1.840296
  H      -6.603549      2.036762      7.231915
  H     -10.059567     -0.849575      4.996256
  N      -1.950922      1.547992      3.474348
  N      -0.951992      1.651317      2.784512
  H      -0.664450      0.791201      2.304036
89
Coordinates from ORCA-job orca E -6724.203904958276
  N      -2.889542     -0.026763      5.624655
  Mo     -3.348647      1.735833      4.591465
  N      -4.850859      2.145489      6.119825
  C      -4.307738      2.936646      7.215185
  C      -2.891541      2.478337      7.538402
  N      -2.035569      2.260898      6.311567
  C      -1.083227      1.127476      6.560856
  C      -1.861039     -0.187108      6.609845
  C      -1.254101      3.485623      5.927144
  C      -2.188635      4.545418      5.366177
  N      -3.182758      3.820747      4.602313
  H      -1.191486     -1.031665      6.379651
  H      -2.297703     -0.372376      7.602927
  H      -0.381362      1.115139      5.719324
  H      -0.521297      1.309792      7.489823
  H      -2.675248      5.137740      6.160287
  H      -1.633864      5.253997      4.732731
  H      -0.685721      3.845804      6.798150
  H      -0.547470      3.167059      5.150099
  H      -4.918039      2.834649      8.128640
  H      -4.315638      4.006051      6.948056
  H      -2.950894      1.514774      8.057499
  H      -2.374641      3.191444      8.199308
  C      -5.047390      4.341284     -0.555523
  C      -4.564024      3.320694      0.443866
  O      -3.442295      3.407531      0.960346
  C      -5.461177      2.182768      0.794867
  C      -6.699420      1.978121      0.203210
  C      -7.480457      0.897352      0.569506
  C      -7.019323      0.028002      1.543525
  F      -7.812221     -0.991875      1.883481
  C      -5.796024      0.211737      2.181653
  C      -5.291814     -0.703139      3.231147
  O      -5.634032     -1.837472      3.360253
  N      -4.333478     -0.135339      4.037943
  C      -3.669848     -0.846076      4.969538
  C      -5.034979      1.288578      1.768026
  C      -7.184206     10.675839     -1.058871
  C      -6.971317      9.253832     -0.584917
  O      -7.399773      8.293537     -1.248017
  C      -6.233955      9.038088      0.701002
  C      -5.689125     10.095962      1.453878
  C      -5.013012      9.835766      2.640683
  C      -4.869914      8.518305      3.076540
  F      -4.228966      8.337102      4.250869
  C      -5.395065      7.427313      2.357038
  C      -5.298343      5.971958      2.738702
  O      -6.127106      5.172043      2.248476
  N      -4.242607      5.655320      3.588927
  C      -4.106052      4.361658      3.838278
  C      -6.082092      7.730382      1.175771
  C     -13.137768     -1.109766      2.288454
  C     -12.080068     -1.105545      3.360613
  O     -12.051282     -2.012107      4.218114
  C     -11.079569      0.004544      3.360786
  C     -11.117895      1.050803      2.437667
  C     -10.181087      2.072089      2.467705
  C      -9.180249      2.027385      3.422838
  F      -8.304618      3.054482      3.412878
  C      -9.091855      0.983225      4.373808
  C      -8.054480      0.891896      5.465514
  O      -8.348515      0.383245      6.520227
  N      -6.828151      1.360689      5.171656
  C      -6.134979      1.825308      6.191092
  C     -10.071805      0.000451      4.323633
  H      -6.025674      4.732664     -0.266204
  H      -4.322421      5.159172     -0.602112
  H      -5.144910      3.889013     -1.553862
  H      -7.073953      2.664475     -0.550694
  H      -8.464064      0.719430      0.130066
  H      -3.772972     -1.926227      5.117818
  H      -4.028136      1.438519      2.170010
  H      -7.722217     11.265509     -0.303791
  H      -6.220242     11.174615     -1.230646
  H      -7.758350     10.662205     -1.991729
  H      -5.793561     11.127292      1.118781
  H      -4.594100     10.637630      3.248295
  H      -4.800381      3.618884      3.376489
  H      -6.512797      6.906416      0.608497
  H     -13.773008     -1.987715      2.411138
  H     -12.671261     -1.125052      1.298632
  H     -13.760828     -0.211751      2.341969
  H     -11.890728      1.080871      1.687253
  H     -10.198651      2.914030      1.755656
  H      -6.647963      2.022202      7.149714
  H     -10.042546     -0.806548      5.058296
  N      -1.932553      1.555014      3.469984
  N      -0.903402      1.663111      2.783827
  H      -0.611941      0.783953      2.303547
89
Coordinates from ORCA-job orca E -6724.203977567376
  N      -2.886507     -0.021631      5.659325
  Mo     -3.340089      1.745731      4.627392
  N      -4.817463      2.174112      6.174205
  C      -4.255674      2.963872      7.261866
  C      -2.839183      2.492789      7.570654
  N      -2.000204      2.264007      6.333728
  C      -1.051967      1.125583      6.577016
  C      -1.844057     -0.186183      6.636849
  C      -1.211302      3.481912      5.933854
  C      -2.143445      4.548316      5.378871
  N      -3.153865      3.829355      4.628405
  H      -1.183685     -1.035586      6.402967
  H      -2.273341     -0.364860      7.637922
  H      -0.359175      1.106005      5.726141
  H      -0.476812      1.307531      7.502178
  H      -2.613962      5.146363      6.176217
  H      -1.590953      5.250767      4.733390
  H      -0.628010      3.841320      6.798662
  H      -0.517626      3.155418      5.148608
  H      -4.854800      2.868914      8.184533
  H      -4.258269      4.033352      6.991651
  H      -2.902756      1.531784      8.094573
  H      -2.306762      3.202848      8.223322
  C      -5.260742      4.318660     -0.681444
  C      -4.698682      3.346171      0.345041
  O      -3.522583      3.483063      0.827207
  C      -5.564619      2.186735      0.763583
  C      -6.822557      1.941686      0.189015
  C      -7.583413      0.846392      0.592789
  C      -7.102301     -0.002536      1.585988
  F      -7.877330     -1.041182      1.961348
  C      -5.862889      0.213928      2.211913
  C      -5.346259     -0.701476      3.281714
  O      -5.734694     -1.901430      3.421836
  N      -4.351118     -0.119981      4.090767
  C      -3.682538     -0.834337      5.016609
  C      -5.106618      1.309699      1.760232
  C      -7.226719     10.567900     -1.046935
  C      -6.982892      9.160687     -0.547639
  O      -7.381386      8.201471     -1.175158
  C      -6.242439      8.976452      0.730778
  C      -5.715450     10.047860      1.458993
  C      -5.031762      9.814761      2.640402
  C      -4.867259      8.510154      3.091000
  F      -4.220816      8.353943      4.259139
  C      -5.377108      7.409202      2.397476
  C      -5.258045      5.964418      2.799907
  O      -6.066277      5.157852      2.338748
  N      -4.204283      5.669460      3.630506
  C      -4.078668      4.376084      3.876946
  C      -6.070783      7.683473      1.221416
  C     -13.018552     -1.001805      2.074104
  C     -12.000287     -1.041203      3.203766
  O     -11.998721     -1.935609      4.017446
  C     -11.000337      0.054239      3.285337
  C     -11.008194      1.127248      2.394003
  C     -10.063757      2.126812      2.512583
  C      -9.096973      2.044113      3.508475
  F      -8.213545      3.053591      3.580229
  C      -9.046738      0.992495      4.415168
  C      -8.052145      0.894030      5.529576
  O      -8.394786      0.349200      6.587324
  N      -6.800279      1.391345      5.232239
  C      -6.104069      1.860490      6.247609
  C     -10.027206      0.012092      4.290788
  H      -6.253720      4.695085     -0.365320
  H      -4.565960      5.162709     -0.793866
  H      -5.386310      3.819105     -1.656456
  H      -7.213413      2.611539     -0.582967
  H      -8.561886      0.643978      0.163341
  H      -3.790350     -1.916528      5.172167
  H      -4.092768      1.480598      2.147513
  H      -7.777621     11.158733     -0.299624
  H      -6.273875     11.088424     -1.232034
  H      -7.803575     10.522576     -1.975818
  H      -5.836575     11.072910      1.109940
  H      -4.622305     10.631385      3.233188
  H      -4.784070      3.638452      3.426878
  H      -6.490521      6.842486      0.669772
  H     -13.655163     -1.890308      2.142402
  H     -12.521198     -0.983246      1.079311
  H     -13.643121     -0.083264      2.138946
  H     -11.760046      1.194807      1.603906
  H     -10.052702      2.974604      1.838134
  H      -6.617452      2.054357      7.209227
  H     -10.025047     -0.812918      4.999523
  N      -1.942488      1.548869      3.490080
  N      -0.933331      1.640786      2.797099
  H      -0.664784      0.765683      2.311558
89
Coordinates from ORCA-job orca E -6724.206837951446
  N      -2.873684     -0.022613      5.656177
  Mo     -3.338961      1.735348      4.615067
  N      -4.823796      2.154949      6.152108
  C      -4.268697      2.950197      7.239008
  C      -2.850433      2.492528      7.553637
  N      -2.008353      2.265770      6.318677
  C      -1.055344      1.133269      6.563006
  C      -1.831412     -0.180284      6.629161
  C      -1.227772      3.485658      5.919131
  C      -2.164426      4.545008      5.360719
  N      -3.169991      3.818811      4.613599
  H      -1.166384     -1.026601      6.397342
  H      -2.255566     -0.358783      7.630483
  H      -0.363306      1.114642      5.712959
  H      -0.483056      1.319899      7.483633
  H      -2.639840      5.144822      6.154654
  H      -1.613756      5.247448      4.716591
  H      -0.649380      3.849383      6.781709
  H      -0.529643      3.160348      5.137443
  H      -4.871230      2.854473      8.158547
  H      -4.278998      4.018053      6.965189
  H      -2.906724      1.532608      8.079651
  H      -2.327626      3.209225      8.205960
  C      -5.162391      4.291459     -0.624860
  C      -4.666778      3.311263      0.382425
  O      -3.564369      3.424151      0.857502
  C      -5.552107      2.174202      0.785505
  C      -6.825214      1.941745      0.213042
  C      -7.587619      0.852062      0.612353
  C      -7.087682     -0.003194      1.593911
  F      -7.854020     -1.031469      1.957485
  C      -5.838379      0.207402      2.220339
  C      -5.311459     -0.699184      3.285240
  O      -5.677953     -1.889043      3.429614
  N      -4.335977     -0.122178      4.082374
  C      -3.662335     -0.839467      5.014510
  C      -5.093785      1.296418      1.774592
  C      -7.204788     10.630642     -1.050775
  C      -6.987774      9.214505     -0.564060
  O      -7.421984      8.256679     -1.204627
  C      -6.238048      9.012478      0.716118
  C      -5.691434     10.081369      1.458645
  C      -5.007365      9.834434      2.648117
  C      -4.858187      8.519788      3.094645
  F      -4.211770      8.351085      4.270421
  C      -5.381839      7.419541      2.383913
  C      -5.279049      5.970327      2.777076
  O      -6.098479      5.170193      2.300321
  N      -4.221523      5.658766      3.612567
  C      -4.097164      4.365190      3.860416
  C      -6.077225      7.707668      1.200477
  C     -13.058601     -1.075994      2.146386
  C     -12.030783     -1.074832      3.225658
  O     -12.009642     -1.994147      4.042836
  C     -11.038309      0.043892      3.279558
  C     -11.049176      1.139069      2.377451
  C     -10.104865      2.168727      2.474277
  C      -9.128999      2.069765      3.473047
  F      -8.236203      3.070714      3.555897
  C      -9.073643      0.998106      4.383051
  C      -8.057822      0.874544      5.500834
  O      -8.392100      0.306559      6.587957
  N      -6.810474      1.371385      5.213558
  C      -6.109080      1.833470      6.230298
  C     -10.061920      0.011577      4.268020
  H      -6.135389      4.695160     -0.337003
  H      -4.447652      5.113077     -0.709716
  H      -5.270661      3.795422     -1.597074
  H      -7.226964      2.612483     -0.543982
  H      -8.583996      0.660939      0.195803
  H      -3.770732     -1.924802      5.171143
  H      -4.074356      1.462591      2.153924
  H      -7.734886     11.230270     -0.291664
  H      -6.240118     11.129690     -1.241681
  H      -7.790877     10.604756     -1.977312
  H      -5.802420     11.111044      1.115722
  H      -4.588534     10.645691      3.249279
  H      -4.801889      3.633646      3.411297
  H      -6.509410      6.874043      0.640671
  H     -13.687546     -1.970631      2.236376
  H     -12.552995     -1.055840      1.183187
  H     -13.705944     -0.196045      2.206721
  H     -11.799803      1.201957      1.597576
  H     -10.100718      3.047342      1.785416
  H      -6.615021      2.022103      7.195393
  H     -10.055768     -0.815046      4.971734
  N      -1.933359      1.552549      3.489157
  N      -0.925287      1.659874      2.810946
  H      -0.632991      0.804588      2.343572
89
Coordinates from ORCA-job orca E -6724.206833392750
  N      -2.858731     -0.015988      5.645488
  Mo     -3.337334      1.736987      4.599894
  N      -4.828771      2.150641      6.137944
  C      -4.280468      2.954030      7.222174
  C      -2.858015      2.508017      7.536603
  N      -2.010356      2.285559      6.304420
  C      -1.047222      1.160367      6.556350
  C      -1.816767     -0.161245      6.623584
  C      -1.238651      3.511671      5.900931
  C      -2.183566      4.560852      5.336799
  N      -3.185201      3.824647      4.590800
  H      -1.141851     -1.001935      6.392927
  H      -2.244123     -0.343551      7.624049
  H      -0.352710      1.144835      5.707703
  H      -0.476685      1.355857      7.478703
  H      -2.663124      5.160244      6.128618
  H      -1.638299      5.265433      4.689054
  H      -0.663894      3.883762      6.763955
  H      -0.537240      3.188692      5.121045
  H      -4.880491      2.854378      8.143144
  H      -4.298944      4.021875      6.946627
  H      -2.906084      1.547481      8.064243
  H      -2.340269      3.230416      8.187162
  C      -5.152966      4.311557     -0.562957
  C      -4.644104      3.300238      0.444041
  O      -3.543488      3.394630      0.945185
  C      -5.521697      2.151300      0.816402
  C      -6.770956      1.918551      0.231208
  C      -7.533494      0.818131      0.614779
  C      -7.050601     -0.044472      1.596352
  F      -7.831415     -1.083777      1.949598
  C      -5.813289      0.167881      2.227422
  C      -5.281227     -0.733620      3.279753
  O      -5.594854     -1.873268      3.431214
  N      -4.318921     -0.149740      4.074041
  C      -3.640731     -0.844794      5.003581
  C      -5.070736      1.266657      1.796475
  C      -7.165539     10.686647     -1.051454
  C      -6.962762      9.264849     -0.573887
  O      -7.395639      8.312620     -1.228103
  C      -6.227244      9.043836      0.707098
  C      -5.676754     10.098257      1.456611
  C      -5.002815      9.834043      2.643001
  C      -4.868086      8.516276      3.079896
  F      -4.229711      8.330823      4.252517
  C      -5.397417      7.429937      2.363837
  C      -5.305502      5.977738      2.750009
  O      -6.132915      5.184284      2.276160
  N      -4.245742      5.659695      3.588053
  C      -4.116586      4.366688      3.837638
  C      -6.082611      7.735339      1.182870
  C     -13.148427     -1.032536      2.115684
  C     -12.102106     -1.087539      3.241151
  O     -12.102574     -2.008321      4.072704
  C     -11.076415      0.005520      3.309501
  C     -11.076571      1.083925      2.405311
  C     -10.108815      2.088967      2.506813
  C      -9.128103      2.015341      3.491878
  F      -8.217803      3.031235      3.547666
  C      -9.078921      0.947559      4.419133
  C      -8.058928      0.843990      5.528850
  O      -8.376307      0.302014      6.594168
  N      -6.815179      1.346037      5.211982
  C      -6.114792      1.824984      6.220514
  C     -10.080264     -0.039037      4.315756
  H      -6.139202      4.690349     -0.255728
  H      -4.433247      5.141103     -0.625915
  H      -5.260768      3.853074     -1.569225
  H      -7.161165      2.596212     -0.526132
  H      -8.513693      0.620923      0.184073
  H      -3.733879     -1.922355      5.160870
  H      -4.061899      1.437073      2.186167
  H      -7.698603     11.282096     -0.298356
  H      -6.198835     11.180152     -1.227432
  H      -7.739888     10.673660     -1.981265
  H      -5.774858     11.129903      1.120998
  H      -4.579776     10.633212      3.248679
  H      -4.822758      3.628599      3.386470
  H      -6.516752      6.913869      0.617762
  H     -13.792918     -1.907961      2.200081
  H     -12.689280     -1.029134      1.112834
  H     -13.746602     -0.116044      2.186241
  H     -11.838837      1.147255      1.618822
  H     -10.090198      2.923854      1.835592
  H      -6.623468      2.021760      7.185110
  H     -10.077823     -0.870995      5.037184
  N      -1.934470      1.555970      3.469950
  N      -0.923374      1.664146      2.783835
  H      -0.639911      0.756496      2.284767
89
Coordinates from ORCA-job orca E -6724.205562958723
  N      -2.881290     -0.025442      5.648297
  Mo     -3.349743      1.730403      4.603062
  N      -4.834286      2.154692      6.142009
  C      -4.283033      2.954792      7.226953
  C      -2.863913      2.498799      7.542680
  N      -2.020577      2.270150      6.309429
  C      -1.061290      1.142363      6.559965
  C      -1.841452     -0.173867      6.626372
  C      -1.242272      3.491845      5.904646
  C      -2.180953      4.546370      5.341504
  N      -3.186251      3.817166      4.594227
  H      -1.177134     -1.022013      6.401888
  H      -2.271187     -0.345615      7.626320
  H      -0.366703      1.124440      5.711383
  H      -0.490853      1.334922      7.483238
  H      -2.657452      5.147685      6.133596
  H      -1.632011      5.247629      4.692473
  H      -0.665996      3.861624      6.768568
  H      -0.542378      3.166903      5.124629
  H      -4.885627      2.861577      8.146716
  H      -4.293076      4.021579      6.949849
  H      -2.919198      1.541393      8.073300
  H      -2.340125      3.218411      8.190840
  C      -5.196246      4.301674     -0.612647
  C      -4.668179      3.310532      0.405251
  O      -3.511909      3.424680      0.901149
  C      -5.540518      2.156321      0.796771
  C      -6.788417      1.919232      0.215423
  C      -7.548779      0.820642      0.601798
  C      -7.073392     -0.037652      1.585399
  F      -7.851792     -1.079655      1.944023
  C      -5.840658      0.175936      2.215248
  C      -5.321527     -0.732164      3.275150
  O      -5.675554     -1.889037      3.422568
  N      -4.339841     -0.144610      4.078804
  C      -3.668979     -0.849081      5.006439
  C      -5.087268      1.273989      1.781220
  C      -7.147763     10.683764     -1.050435
  C      -6.930221      9.260470     -0.572871
  O      -7.333163      8.307410     -1.233547
  C      -6.214888      9.040335      0.718323
  C      -5.690835     10.095267      1.478899
  C      -5.032969      9.830656      2.670738
  C      -4.889982      8.511101      3.100960
  F      -4.269302      8.324002      4.280831
  C      -5.396481      7.424345      2.374989
  C      -5.297023      5.967303      2.757072
  O      -6.118850      5.169397      2.273954
  N      -4.241549      5.654827      3.595325
  C      -4.116581      4.361348      3.843033
  C      -6.065058      7.730387      1.189059
  C     -13.051899     -1.059395      2.173325
  C     -12.023318     -1.071258      3.274040
  O     -12.004454     -1.978934      4.102573
  C     -11.027846      0.033049      3.319091
  C     -11.053328      1.103752      2.410756
  C     -10.111804      2.092803      2.498265
  C      -9.129917      2.021397      3.471611
  F      -8.248682      3.034721      3.501624
  C      -9.064740      0.979369      4.394586
  C      -8.058732      0.891169      5.486610
  O      -8.390538      0.372194      6.533122
  N      -6.813596      1.376561      5.193368
  C      -6.120630      1.839032      6.214406
  C     -10.039950      0.000723      4.308190
  H      -6.182350      4.683307     -0.315366
  H      -4.496288      5.135837     -0.693976
  H      -5.303142      3.821821     -1.591403
  H      -7.176571      2.596179     -0.548349
  H      -8.521567      0.624137      0.167953
  H      -3.773572     -1.929331      5.162230
  H      -4.075713      1.444611      2.173745
  H      -7.703896     11.266532     -0.302453
  H      -6.186088     11.193622     -1.207404
  H      -7.707259     10.667647     -1.991503
  H      -5.794846     11.130387      1.146675
  H      -4.627917     10.632307      3.286981
  H      -4.826036      3.624594      3.394725
  H      -6.482492      6.904569      0.614286
  H     -13.687761     -1.955151      2.265339
  H     -12.545771     -1.044887      1.186608
  H     -13.691963     -0.157948      2.231960
  H     -11.818131      1.167363      1.632773
  H     -10.113205      2.924607      1.820509
  H      -6.637151      2.033638      7.174578
  H     -10.024819     -0.818480      5.030505
  N      -1.940827      1.544887      3.473553
  N      -0.919843      1.649417      2.784059
  H      -0.622842      0.836616      2.327586
89
Coordinates from ORCA-job orca E -6724.205502005096
  N      -2.883445     -0.023391      5.662767
  Mo     -3.349767      1.733076      4.619494
  N      -4.822149      2.162185      6.165630
  C      -4.258962      2.959972      7.246427
  C      -2.840098      2.498944      7.552950
  N      -2.007221      2.266470      6.313747
  C      -1.054729      1.135510      6.558189
  C      -1.836038     -0.177636      6.633651
  C      -1.225973      3.483797      5.901768
  C      -2.163110      4.542769      5.343409
  N      -3.177847      3.817752      4.606181
  H      -1.173768     -1.025834      6.402701
  H      -2.256456     -0.350836      7.638661
  H      -0.367697      1.114228      5.703143
  H      -0.476519      1.324862      7.477028
  H      -2.630237      5.146913      6.138031
  H      -1.615867      5.240574      4.689937
  H      -0.641318      3.850450      6.760403
  H      -0.533820      3.154882      5.116329
  H      -4.855368      2.867957      8.170802
  H      -4.267614      4.027081      6.969343
  H      -2.896547      1.541665      8.083600
  H      -2.309820      3.215760      8.198926
  C      -5.207771      4.285397     -0.635251
  C      -4.683210      3.316923      0.382555
  O      -3.542031      3.445612      0.855071
  C      -5.562629      2.169662      0.793779
  C      -6.822945      1.930277      0.217089
  C      -7.582736      0.838705      0.614279
  C      -7.099378     -0.010677      1.601627
  F      -7.865999     -1.043658      1.967474
  C      -5.861818      0.202442      2.231441
  C      -5.345801     -0.709777      3.301539
  O      -5.745569     -1.914236      3.438508
  N      -4.353596     -0.128778      4.101750
  C      -3.677215     -0.842598      5.030290
  C      -5.109491      1.293133      1.786957
  C      -7.197548     10.618289     -1.049061
  C      -6.970678      9.206007     -0.557970
  O      -7.385200      8.248667     -1.200101
  C      -6.232178      9.012366      0.729964
  C      -5.697539     10.082105      1.474109
  C      -5.019970      9.840465      2.666477
  C      -4.867180      8.530008      3.113634
  F      -4.227985      8.365516      4.293406
  C      -5.383148      7.429527      2.402585
  C      -5.279094      5.980351      2.796475
  O      -6.104987      5.181876      2.326256
  N      -4.220505      5.667530      3.621708
  C      -4.108149      4.371227      3.864016
  C      -6.071152      7.713163      1.216555
  C     -13.010458     -1.057778      2.108628
  C     -11.988979     -1.066851      3.219191
  O     -11.969317     -1.960105      4.034885
  C     -11.005637      0.046754      3.278633
  C     -11.031739      1.122002      2.375676
  C     -10.101198      2.142034      2.473302
  C      -9.123676      2.056686      3.474327
  F      -8.250784      3.060367      3.545128
  C      -9.056811      1.003232      4.387907
  C      -8.050045      0.895238      5.510287
  O      -8.380916      0.348379      6.579081
  N      -6.806655      1.383984      5.227065
  C      -6.108172      1.849135      6.242997
  C     -10.030981      0.024720      4.270370
  H      -6.190467      4.679845     -0.338243
  H      -4.503611      5.116993     -0.735105
  H      -5.322377      3.779864     -1.603561
  H      -7.213499      2.599566     -0.548895
  H      -8.564966      0.641248      0.187064
  H      -3.783328     -1.925797      5.192381
  H      -4.092897      1.461155      2.172971
  H      -7.743959     11.211733     -0.296604
  H      -6.235896     11.127558     -1.228225
  H      -7.774280     10.584941     -1.983851
  H      -5.810177     11.109895      1.128893
  H      -4.607825     10.654208      3.269718
  H      -4.823863      3.646891      3.423659
  H      -6.496408      6.876654      0.654284
  H     -13.637621     -1.949718      2.186209
  H     -12.512276     -1.041726      1.131548
  H     -13.648016     -0.160690      2.165564
  H     -11.785182      1.175525      1.596093
  H     -10.109422      3.017703      1.773968
  H      -6.616888      2.043567      7.204863
  H     -10.018284     -0.788777      4.975654
  N      -1.954264      1.538648      3.478841
  N      -0.948124      1.637871      2.787872
  H      -0.665137      0.717063      2.289192
89
Coordinates from ORCA-job orca E -6724.205268819078
  N      -2.852848     -0.013722      5.644074
  Mo     -3.337204      1.740113      4.601650
  N      -4.824274      2.152167      6.145333
  C      -4.273757      2.956528      7.227776
  C      -2.850226      2.511732      7.536864
  N      -2.007382      2.289540      6.301336
  C      -1.042122      1.165854      6.549704
  C      -1.810177     -0.155946      6.619789
  C      -1.239288      3.516491      5.893851
  C      -2.187399      4.564677      5.332890
  N      -3.192106      3.828459      4.590815
  H      -1.136893     -0.997913      6.390769
  H      -2.236243     -0.333658      7.620829
  H      -0.350250      1.150350      5.698976
  H      -0.470041      1.362602      7.470052
  H      -2.664421      5.165428      6.125330
  H      -1.644653      5.267923      4.682419
  H      -0.663055      3.889976      6.754622
  H      -0.539403      3.193701      5.112081
  H      -4.870538      2.856316      8.151212
  H      -4.294177      4.024452      6.952193
  H      -2.895735      1.551867      8.065411
  H      -2.329971      3.235371      8.184715
  C      -5.215845      4.300591     -0.578555
  C      -4.697599      3.301824      0.427591
  O      -3.612953      3.401776      0.908182
  C      -5.565281      2.148643      0.812597
  C      -6.824724      1.903604      0.231038
  C      -7.575030      0.797110      0.620873
  C      -7.071365     -0.058880      1.601763
  F      -7.836947     -1.100447      1.959464
  C      -5.826715      0.163510      2.230355
  C      -5.282522     -0.737969      3.285826
  O      -5.606696     -1.912040      3.440840
  N      -4.319432     -0.149312      4.077239
  C      -3.633145     -0.844264      5.006392
  C      -5.099338      1.267434      1.794481
  C      -7.107189     10.691171     -1.059743
  C      -6.914365      9.269945     -0.576801
  O      -7.337916      8.322411     -1.229960
  C      -6.194892      9.052970      0.711047
  C      -5.649076     10.110113      1.463344
  C      -4.987090      9.849964      2.657990
  C      -4.859947      8.534890      3.099416
  F      -4.233270      8.352645      4.278897
  C      -5.386157      7.447263      2.381002
  C      -5.300385      5.998912      2.770072
  O      -6.127677      5.213497      2.302019
  N      -4.244929      5.674439      3.602947
  C      -4.126208      4.378475      3.846808
  C      -6.059740      7.747283      1.192164
  C     -13.128714     -1.084366      2.099166
  C     -12.092399     -1.115456      3.215134
  O     -12.094436     -2.042293      4.040276
  C     -11.072767     -0.009151      3.291034
  C     -11.066139      1.073375      2.397262
  C     -10.096239      2.104618      2.505987
  C      -9.123852      2.030080      3.497703
  F      -8.213329      3.053886      3.569305
  C      -9.082404      0.952429      4.418302
  C      -8.064426      0.844878      5.544375
  O      -8.389159      0.286567      6.644563
  N      -6.817234      1.356143      5.221518
  C      -6.111173      1.832183      6.228834
  C     -10.087741     -0.048920      4.298824
  H      -6.202100      4.673326     -0.264928
  H      -4.502110      5.136795     -0.656459
  H      -5.327238      3.832454     -1.580407
  H      -7.225655      2.575966     -0.524805
  H      -8.564056      0.588060      0.195972
  H      -3.720136     -1.925678      5.166935
  H      -4.089665      1.446618      2.178000
  H      -7.649541     11.289960     -0.314226
  H      -6.136367     11.183862     -1.226249
  H      -7.669722     10.676498     -1.995061
  H      -5.740530     11.139730      1.123540
  H      -4.567731     10.651255      3.265154
  H      -4.839573      3.650526      3.398644
  H      -6.490348      6.922877      0.625083
  H     -13.766818     -1.970027      2.184948
  H     -12.653997     -1.075370      1.108579
  H     -13.742844     -0.177776      2.168553
  H     -11.818530      1.129472      1.614940
  H     -10.073048      2.959649      1.831424
  H      -6.615571      2.029258      7.195516
  H     -10.090973     -0.887774      5.014839
  N      -1.936489      1.563458      3.470232
  N      -0.934700      1.676566      2.790988
  H      -0.637656      0.817142      2.296574
89
Coordinates from ORCA-job orca E -6724.206511834577
  N      -2.862107     -0.021753      5.645104
  Mo     -3.346785      1.723926      4.595511
  N      -4.834570      2.144558      6.135724
  C      -4.287126      2.952528      7.214826
  C      -2.864558      2.507639      7.528902
  N      -2.020939      2.279611      6.295707
  C      -1.052752      1.160624      6.548628
  C      -1.820175     -0.160495      6.622355
  C      -1.252914      3.503873      5.883691
  C      -2.199540      4.549172      5.318303
  N      -3.203157      3.810814      4.577293
  H      -1.146236     -1.003253      6.398067
  H      -2.247399     -0.334533      7.624024
  H      -0.360126      1.144455      5.698742
  H      -0.482853      1.361395      7.467445
  H      -2.677970      5.150924      6.109317
  H      -1.656951      5.250899      4.665156
  H      -0.678280      3.881393      6.743568
  H      -0.552163      3.179093      5.104679
  H      -4.886581      2.857889      8.135993
  H      -4.305372      4.017913      6.934445
  H      -2.911982      1.551653      8.062532
  H      -2.345066      3.232615      8.173164
  C      -5.158432      4.298363     -0.565639
  C      -4.674983      3.296739      0.446696
  O      -3.544388      3.395248      0.954593
  C      -5.550836      2.145254      0.817866
  C      -6.806964      1.905174      0.229004
  C      -7.561460      0.801146      0.609043
  C      -7.072045     -0.058114      1.593473
  F      -7.841945     -1.103478      1.943628
  C      -5.831988      0.160802      2.227210
  C      -5.292799     -0.740033      3.280701
  O      -5.603246     -1.871013      3.438126
  N      -4.320490     -0.152901      4.078313
  C      -3.644240     -0.851731      5.007353
  C      -5.090074      1.263587      1.798404
  C      -7.108485     10.737898     -1.054211
  C      -6.904422      9.308541     -0.588547
  O      -7.309367      8.362756     -1.265624
  C      -6.203424      9.067390      0.708834
  C      -5.678502     10.112017      1.483697
  C      -5.034048      9.830217      2.681034
  C      -4.904768      8.503652      3.103272
  F      -4.297554      8.298661      4.287800
  C      -5.412795      7.426792      2.364424
  C      -5.326620      5.966852      2.741374
  O      -6.155736      5.176584      2.255146
  N      -4.267984      5.646741      3.580359
  C      -4.140145      4.354162      3.830344
  C      -6.068310      7.749274      1.172483
  C     -13.068447     -1.074799      2.181364
  C     -12.043667     -1.087624      3.283258
  O     -12.033273     -2.004936      4.123831
  C     -11.045008      0.013690      3.325848
  C     -11.070084      1.103842      2.400815
  C     -10.119639      2.091412      2.487566
  C      -9.133569      2.003959      3.470793
  F      -8.238281      3.003913      3.508827
  C      -9.076066      0.958141      4.399433
  C      -8.074097      0.881142      5.490002
  O      -8.422924      0.368953      6.555385
  N      -6.816209      1.355852      5.191639
  C      -6.123844      1.829421      6.209478
  C     -10.058554     -0.021320      4.315662
  H      -6.136825      4.687529     -0.296049
  H      -4.453104      5.124873     -0.616360
  H      -5.240883      3.827224     -1.545680
  H      -7.202131      2.581385     -0.532230
  H      -8.539086      0.598985      0.171620
  H      -3.741598     -1.931549      5.165403
  H      -4.073779      1.438319      2.190424
  H      -7.668829     11.317109     -0.306249
  H      -6.142673     11.242659     -1.196009
  H      -7.657805     10.735687     -2.001649
  H      -5.771660     11.151452      1.158334
  H      -4.629653     10.622504      3.306798
  H      -4.853411      3.619486      3.384654
  H      -6.486294      6.933623      0.588328
  H     -13.703413     -1.959014      2.279960
  H     -12.561697     -1.069847      1.205135
  H     -13.707054     -0.178911      2.225704
  H     -11.837954      1.181364      1.612836
  H     -10.117503      2.918730      1.809809
  H      -6.644107      2.033116      7.167730
  H     -10.049540     -0.837514      5.037809
  N      -1.939041      1.544948      3.466461
  N      -0.921465      1.654975      2.778138
  H      -0.639185      0.758389      2.308897
89
Coordinates from ORCA-job orca E -6724.206589299748
  N      -2.887896     -0.026628      5.655070
  Mo     -3.364971      1.728122      4.608734
  N      -4.832201      2.156685      6.160793
  C      -4.266180      2.960494      7.237827
  C      -2.844161      2.505104      7.539474
  N      -2.015941      2.271764      6.296960
  C      -1.057320      1.144703      6.542822
  C      -1.835845     -0.172955      6.624495
  C      -1.240415      3.491778      5.875946
  C      -2.183472      4.544958      5.317076
  N      -3.201967      3.814629      4.588004
  H      -1.170130     -1.018577      6.393690
  H      -2.253223     -0.345546      7.631762
  H      -0.373151      1.123039      5.684801
  H      -0.475386      1.339915      7.461401
  H      -2.647693      5.151052      6.111542
  H      -1.642086      5.242064      4.656528
  H      -0.652652      3.864527      6.731929
  H      -0.550588      3.162977      5.088000
  H      -4.857592      2.868760      8.165932
  H      -4.280051      4.027390      6.956958
  H      -2.895407      1.549271      8.074234
  H      -2.312672      3.226276      8.181469
  C      -5.214635      4.285194     -0.615533
  C      -4.675372      3.313200      0.405385
  O      -3.519777      3.442692      0.883093
  C      -5.554902      2.163497      0.817793
  C      -6.800301      1.927112      0.244936
  C      -7.564284      0.833469      0.639900
  C      -7.091914     -0.020747      1.622134
  F      -7.865607     -1.056806      1.986942
  C      -5.863802      0.190211      2.246844
  C      -5.352195     -0.721257      3.309798
  O      -5.749530     -1.903797      3.445870
  N      -4.363783     -0.140759      4.102344
  C      -3.683529     -0.850903      5.026275
  C      -5.109281      1.283813      1.806123
  C      -7.143205     10.652443     -1.051748
  C      -6.933023      9.237609     -0.564539
  O      -7.359990      8.278605     -1.211218
  C      -6.203189      9.037113      0.725785
  C      -5.657911     10.098948      1.470003
  C      -4.989883      9.850413      2.662968
  C      -4.857832      8.539841      3.111032
  F      -4.226449      8.368483      4.291861
  C      -5.385858      7.446822      2.400274
  C      -5.302910      5.996601      2.796316
  O      -6.143963      5.206846      2.328740
  N      -4.241787      5.669359      3.616804
  C      -4.138085      4.371026      3.853776
  C      -6.063385      7.737958      1.213386
  C     -13.020526     -1.090780      2.089379
  C     -11.992530     -1.109444      3.216292
  O     -11.967616     -2.005958      4.030749
  C     -11.012152      0.013949      3.288028
  C     -11.045973      1.079190      2.402414
  C     -10.125784      2.110731      2.502758
  C      -9.145666      2.050059      3.490126
  F      -8.277764      3.072819      3.557881
  C      -9.063952      0.992443      4.402151
  C      -8.048352      0.886533      5.525143
  O      -8.352462      0.356853      6.565622
  N      -6.818995      1.376449      5.232474
  C      -6.117949      1.847245      6.242555
  C     -10.029734      0.001198      4.282621
  H      -6.204642      4.676524     -0.303703
  H      -4.505433      5.120096     -0.717342
  H      -5.338796      3.781642     -1.594922
  H      -7.185192      2.600404     -0.519760
  H      -8.539853      0.638906      0.213369
  H      -3.785876     -1.932101      5.189252
  H      -4.097352      1.450852      2.191459
  H      -7.685188     11.248162     -0.301565
  H      -6.177146     11.153093     -1.225630
  H      -7.716567     10.625625     -1.986517
  H      -5.754699     11.126608      1.123932
  H      -4.569166     10.658262      3.266542
  H      -4.862913      3.650758      3.418104
  H      -6.497675      6.907731      0.650808
  H     -13.644794     -1.989741      2.155289
  H     -12.537667     -1.065182      1.096056
  H     -13.650988     -0.188648      2.160317
  H     -11.802399      1.118899      1.628540
  H     -10.140418      2.971212      1.821961
  H      -6.623553      2.046841      7.204182
  H     -10.006823     -0.821136      4.989911
  N      -1.970300      1.537056      3.462510
  N      -0.957420      1.646161      2.766594
  H      -0.672313      0.798586      2.281674
89
Coordinates from ORCA-job orca E -6724.207741588096
  N      -2.849818     -0.017908      5.648896
  Mo     -3.337958      1.731571      4.605718
  N      -4.829901      2.142614      6.145393
  C      -4.285010      2.946509      7.228658
  C      -2.860534      2.504511      7.540572
  N      -2.015000      2.282878      6.307560
  C      -1.047654      1.162173      6.556767
  C      -1.809603     -0.160605      6.625194
  C      -1.248794      3.509885      5.899883
  C      -2.197511      4.557058      5.336380
  N      -3.202625      3.820826      4.594739
  H      -1.135182     -1.001734      6.397273
  H      -2.237926     -0.338265      7.623757
  H      -0.353571      1.148520      5.708749
  H      -0.478169      1.360461      7.476556
  H      -2.675629      5.159846      6.126708
  H      -1.653776      5.258540      4.686234
  H      -0.675041      3.885632      6.760327
  H      -0.546078      3.185678      5.121868
  H      -4.883659      2.843022      8.149957
  H      -4.307511      4.014609      6.956195
  H      -2.906046      1.543845      8.066319
  H      -2.342731      3.226978      8.189699
  C      -5.243363      4.291395     -0.613930
  C      -4.705050      3.316215      0.399867
  O      -3.591552      3.442579      0.876421
  C      -5.564880      2.155805      0.793492
  C      -6.825046      1.906283      0.209069
  C      -7.575560      0.801110      0.596023
  C      -7.073233     -0.051208      1.576626
  F      -7.840654     -1.092253      1.936947
  C      -5.827218      0.171127      2.209718
  C      -5.281592     -0.741784      3.267250
  O      -5.617878     -1.955010      3.400728
  N      -4.316424     -0.151803      4.075072
  C      -3.627210     -0.849929      5.010804
  C      -5.099531      1.275963      1.778416
  C      -7.079413     10.696151     -1.074375
  C      -6.890941      9.270317     -0.582309
  O      -7.289062      8.326795     -1.243294
  C      -6.187659      9.053711      0.718839
  C      -5.661469     10.112055      1.483305
  C      -5.015582      9.852129      2.690054
  C      -4.883580      8.535788      3.129692
  F      -4.272029      8.352295      4.320376
  C      -5.388637      7.447215      2.397889
  C      -5.295321      5.996199      2.782127
  O      -6.122468      5.212198      2.309030
  N      -4.246952      5.673506      3.617173
  C      -4.135947      4.375710      3.855653
  C      -6.047613      7.747060      1.198255
  C     -13.087370     -1.080414      2.171952
  C     -12.058322     -1.086942      3.263532
  O     -12.044219     -1.990708      4.091843
  C     -11.053427      0.006898      3.309363
  C     -11.066674      1.083848      2.399010
  C     -10.106536      2.087413      2.490868
  C      -9.132075      2.011131      3.468436
  F      -8.243388      3.026787      3.512402
  C      -9.076997      0.952266      4.393680
  C      -8.069993      0.864085      5.500157
  O      -8.419057      0.320325      6.600095
  N      -6.812898      1.360016      5.195007
  C      -6.118107      1.834128      6.210776
  C     -10.065414     -0.040738      4.304937
  H      -6.236366      4.647886     -0.315497
  H      -4.560519      5.142846     -0.704079
  H      -5.338774      3.805926     -1.595525
  H      -7.226783      2.577615     -0.547484
  H      -8.564068      0.591705      0.167818
  H      -3.703710     -1.935760      5.171846
  H      -4.088034      1.454901      2.166233
  H      -7.645532     11.297125     -0.337374
  H      -6.103534     11.192578     -1.221792
  H      -7.622617     10.679832     -2.027143
  H      -5.757140     11.143824      1.144096
  H      -4.611968     10.655888      3.307895
  H      -4.851097      3.654637      3.407695
  H      -6.463017      6.919816      0.619873
  H     -13.720239     -1.962142      2.277345
  H     -12.584996     -1.081484      1.201470
  H     -13.728720     -0.185102      2.215004
  H     -11.826524      1.150136      1.620667
  H     -10.098159      2.944831      1.795487
  H      -6.634585      2.034141      7.170630
  H     -10.055160     -0.875798      5.032447
  N      -1.927893      1.565504      3.483626
  N      -0.917689      1.685945      2.810275
  H      -0.636813      0.799481      2.322154
89
Coordinates from ORCA-job orca E -6724.207331018387
  N      -2.853743     -0.021354      5.656156
  Mo     -3.348020      1.720369      4.593355
  N      -4.825364      2.152176      6.143401
  C      -4.267043      2.973604      7.211693
  C      -2.841162      2.533685      7.517656
  N      -2.008330      2.294762      6.279123
  C      -1.039634      1.176577      6.538259
  C      -1.805950     -0.146988      6.629828
  C      -1.245198      3.517128      5.846732
  C      -2.196698      4.555979      5.275546
  N      -3.211376      3.811455      4.552651
  H      -1.133300     -0.988594      6.408676
  H      -2.225114     -0.312958      7.634665
  H      -0.354437      1.150939      5.682390
  H      -0.461758      1.386941      7.454517
  H      -2.664811      5.168046      6.064103
  H      -1.660836      5.249849      4.608786
  H      -0.662645      3.904726      6.699263
  H      -0.551757      3.184123      5.064020
  H      -4.856141      2.885471      8.141059
  H      -4.290561      4.037666      6.921000
  H      -2.882502      1.581839      8.061208
  H      -2.316953      3.266551      8.152207
  C      -5.242660      4.282772     -0.544414
  C      -4.722161      3.277696      0.462766
  O      -3.609563      3.379738      0.952598
  C      -5.587500      2.119190      0.846964
  C      -6.850220      1.866731      0.267893
  C      -7.587864      0.755098      0.654783
  C      -7.083061     -0.097761      1.639407
  F      -7.834041     -1.148835      1.994485
  C      -5.844115      0.131562      2.267295
  C      -5.298027     -0.767128      3.319843
  O      -5.615995     -1.916814      3.476114
  N      -4.323392     -0.175210      4.107939
  C      -3.640065     -0.860226      5.033175
  C      -5.111650      1.241117      1.828541
  C      -7.069070     10.749446     -1.034742
  C      -6.859839      9.327142     -0.581390
  O      -7.254746      8.389864     -1.264699
  C      -6.171868      9.086522      0.718219
  C      -5.650898     10.129391      1.500297
  C      -5.015989      9.847150      2.700238
  C      -4.892503      8.523028      3.118443
  F      -4.294381      8.318627      4.305437
  C      -5.398146      7.448320      2.371987
  C      -5.318902      5.990219      2.741276
  O      -6.151526      5.207047      2.260454
  N      -4.261226      5.658010      3.570424
  C      -4.154267      4.362099      3.818351
  C      -6.043952      7.771256      1.177521
  C     -13.076480     -1.116850      2.085307
  C     -12.063696     -1.127572      3.220538
  O     -12.085434     -2.041409      4.056123
  C     -11.049901     -0.003133      3.293886
  C     -11.052728      1.087223      2.376165
  C     -10.095699      2.110793      2.474335
  C      -9.113249      2.015048      3.492164
  F      -8.200328      3.016469      3.563536
  C      -9.076092      0.963741      4.416077
  C      -8.069990      0.875654      5.542272
  O      -8.407428      0.356876      6.630903
  N      -6.818979      1.357900      5.226841
  C      -6.114486      1.846091      6.229267
  C     -10.078521     -0.011261      4.291560
  H      -6.226613      4.649940     -0.242452
  H      -4.539313      5.120141     -0.609201
  H      -5.344912      3.826466     -1.541446
  H      -7.257825      2.536424     -0.492601
  H      -8.563848      0.540063      0.222520
  H      -3.733556     -1.936693      5.200385
  H      -4.091466      1.425351      2.209721
  H      -7.637290     11.312991     -0.293723
  H      -6.109516     11.261803     -1.160787
  H      -7.607594     10.748896     -1.983402
  H      -5.739251     11.166275      1.177866
  H      -4.614666     10.637486      3.330792
  H      -4.881006      3.636014      3.387457
  H      -6.460464      6.957937      0.587347
  H     -13.726569     -2.018255      2.161748
  H     -12.577591     -1.114432      1.091801
  H     -13.681121     -0.207831      2.140930
  H     -11.805902      1.142989      1.585642
  H     -10.079495      2.962215      1.786569
  H      -6.622016      2.067223      7.186449
  H     -10.095802     -0.795258      4.982703
  N      -1.954096      1.531460      3.452169
  N      -0.947369      1.643458      2.762011
  H      -0.652756      0.786415      2.263077
89
Coordinates from ORCA-job orca E -6724.207455606029
  N      -2.879321     -0.023066      5.650554
  Mo     -3.373328      1.720263      4.596082
  N      -4.838551      2.146727      6.151149
  C      -4.275952      2.961586      7.220381
  C      -2.850365      2.518590      7.519040
  N      -2.025093      2.283192      6.275336
  C      -1.057061      1.165545      6.525310
  C      -1.826210     -0.154910      6.618339
  C      -1.260092      3.503965      5.843240
  C      -2.210298      4.546261      5.281251
  N      -3.229803      3.808210      4.562024
  H      -1.155911     -0.999301      6.392876
  H      -2.240421     -0.322880      7.628583
  H      -0.375306      1.144055      5.665757
  H      -0.475421      1.370275      7.438420
  H      -2.674213      5.156110      6.073344
  H      -1.674891      5.240877      4.613206
  H      -0.673470      3.885935      6.693902
  H      -0.570390      3.174499      5.056232
  H      -4.863752      2.871107      8.150051
  H      -4.298344      4.025865      6.933750
  H      -2.892989      1.566057      8.059852
  H      -2.321753      3.246716      8.153604
  C      -5.186967      4.276076     -0.563917
  C      -4.688310      3.287662      0.447496
  O      -3.566473      3.395240      0.936576
  C      -5.569133      2.140057      0.838043
  C      -6.811946      1.896811      0.256869
  C      -7.564029      0.794329      0.645844
  C      -7.086761     -0.059623      1.632066
  F      -7.848703     -1.104211      1.988031
  C      -5.862494      0.161753      2.261449
  C      -5.338633     -0.739113      3.317331
  O      -5.685583     -1.878896      3.470066
  N      -4.357750     -0.151975      4.104991
  C      -3.672349     -0.853694      5.027982
  C      -5.118522      1.262801      1.824600
  C      -7.058997     10.751465     -1.053249
  C      -6.876781      9.324074     -0.582362
  O      -7.312522      8.371532     -1.252578
  C      -6.171713      9.091584      0.717754
  C      -5.621371     10.137734      1.483138
  C      -4.976528      9.861415      2.683926
  C      -4.871324      8.538521      3.119055
  F      -4.261477      8.339124      4.307235
  C      -5.404490      7.459962      2.388612
  C      -5.343590      6.002586      2.775118
  O      -6.195991      5.224425      2.301511
  N      -4.278520      5.660928      3.595883
  C      -4.175360      4.363379      3.834914
  C      -6.060388      7.778269      1.194217
  C     -13.022483     -1.128972      2.119104
  C     -11.991905     -1.148596      3.248284
  O     -11.958891     -2.056438      4.078017
  C     -11.023373     -0.019135      3.303442
  C     -11.068886      1.051283      2.402820
  C     -10.152065      2.075698      2.492444
  C      -9.168504      2.024235      3.472117
  F      -8.299624      3.041135      3.527663
  C      -9.080119      0.972690      4.397479
  C      -8.068086      0.886730      5.515917
  O      -8.388752      0.372132      6.570408
  N      -6.828078      1.366963      5.221794
  C      -6.128511      1.841723      6.233411
  C     -10.037370     -0.028049      4.298001
  H      -6.173334      4.678585     -0.272393
  H      -4.465814      5.099090     -0.629335
  H      -5.290389      3.786523     -1.550466
  H      -7.198993      2.568422     -0.508577
  H      -8.531695      0.590445      0.213072
  H      -3.771358     -1.933137      5.190021
  H      -4.109392      1.439389      2.211833
  H      -7.604692     11.344364     -0.303699
  H      -6.083954     11.239717     -1.203330
  H      -7.615730     10.748704     -1.997693
  H      -5.696359     11.173423      1.147346
  H      -4.553397     10.654933      3.302638
  H      -4.907866      3.644544      3.404993
  H      -6.498583      6.962597      0.617497
  H     -13.635116     -2.012450      2.194614
  H     -12.545737     -1.110421      1.132430
  H     -13.660244     -0.233875      2.176979
  H     -11.828846      1.088106      1.630637
  H     -10.167885      2.901171      1.826899
  H      -6.638569      2.051806      7.191891
  H      -9.993638     -0.886189      5.045627
  N      -1.984100      1.533852      3.446033
  N      -0.975434      1.647234      2.748159
  H      -0.686598      0.792564      2.251087
89
Coordinates from ORCA-job orca E -6724.208073688888
  N      -2.859340     -0.020399      5.647743
  Mo     -3.353155      1.728245      4.602265
  N      -4.834008      2.142960      6.149794
  C      -4.282478      2.951574      7.226565
  C      -2.856609      2.510019      7.531783
  N      -2.019134      2.284295      6.294321
  C      -1.050219      1.166400      6.544485
  C      -1.812333     -0.157280      6.621454
  C      -1.255846      3.510063      5.875157
  C      -2.208327      4.554042      5.312739
  N      -3.222052      3.816690      4.583477
  H      -1.135078     -0.996432      6.391608
  H      -2.234433     -0.334486      7.624588
  H      -0.360735      1.149615      5.691686
  H      -0.476529      1.367752      7.462188
  H      -2.679001      5.160056      6.104344
  H      -1.670638      5.253095      4.653340
  H      -0.675941      3.889736      6.730654
  H      -0.558902      3.184154      5.092346
  H      -4.874985      2.851286      8.152727
  H      -4.306889      4.018374      6.949147
  H      -2.900335      1.552161      8.062455
  H      -2.335046      3.234553      8.175886
  C      -5.228976      4.281452     -0.613699
  C      -4.693600      3.312032      0.404670
  O      -3.546597      3.448222      0.885551
  C      -5.566488      2.157089      0.812602
  C      -6.823111      1.914370      0.234419
  C      -7.584662      0.815206      0.624188
  C      -7.087619     -0.039431      1.600687
  F      -7.865903     -1.077863      1.965939
  C      -5.839997      0.176678      2.227769
  C      -5.300468     -0.739368      3.285084
  O      -5.655207     -1.944888      3.411301
  N      -4.332953     -0.156127      4.087203
  C      -3.641655     -0.856190      5.019549
  C      -5.107645      1.277478      1.797381
  C      -7.061491     10.689753     -1.079159
  C      -6.869528      9.267885     -0.586798
  O      -7.275634      8.317070     -1.244323
  C      -6.173040      9.057201      0.719264
  C      -5.643654     10.113943      1.479134
  C      -5.005191      9.857965      2.688200
  C      -4.885153      8.545414      3.134603
  F      -4.280550      8.364807      4.328366
  C      -5.395801      7.458457      2.407935
  C      -5.315823      6.009152      2.800240
  O      -6.152943      5.228190      2.327797
  N      -4.262594      5.678746      3.624733
  C      -4.161454      4.378602      3.856481
  C      -6.046291      7.755166      1.205930
  C     -13.060583     -1.090867      2.132700
  C     -12.032748     -1.095777      3.224938
  O     -12.016554     -1.999958      4.045580
  C     -11.036727     -0.003988      3.304179
  C     -11.062685      1.064910      2.430414
  C     -10.122270      2.074324      2.538731
  C      -9.144979      2.008194      3.503016
  F      -8.277939      3.049579      3.550860
  C      -9.066890      0.938543      4.410362
  C      -8.056143      0.846252      5.509017
  O      -8.382043      0.301287      6.567632
  N      -6.813103      1.352744      5.205926
  C      -6.121453      1.835061      6.217778
  C     -10.040232     -0.058311      4.304761
  H      -6.217752      4.647754     -0.319955
  H      -4.541182      5.129833     -0.710493
  H      -5.327983      3.783872     -1.585800
  H      -7.221337      2.587936     -0.523387
  H      -8.584175      0.614075      0.200805
  H      -3.720773     -1.941910      5.188031
  H      -4.092372      1.448623      2.181963
  H      -7.629133     11.289469     -0.342260
  H      -6.086992     11.189909     -1.225100
  H      -7.605588     10.667977     -2.031985
  H      -5.730413     11.143455      1.134130
  H      -4.598152     10.661992      3.303788
  H      -4.888210      3.665196      3.418570
  H      -6.466347      6.928210      0.630028
  H     -13.693685     -1.993350      2.218272
  H     -12.558588     -1.070617      1.152612
  H     -13.702394     -0.188711      2.199900
  H     -11.835075      1.142075      1.645786
  H     -10.136648      2.957260      1.850251
  H      -6.639581      2.040620      7.175992
  H     -10.023340     -0.893763      5.012588
  N      -1.949506      1.558475      3.468744
  N      -0.937092      1.679751      2.786410
  H      -0.657301      0.811077      2.289459
89
Coordinates from ORCA-job orca E -6724.207790238881
  N      -2.853471     -0.024552      5.654454
  Mo     -3.346575      1.721293      4.599454
  N      -4.833677      2.141170      6.141460
  C      -4.285808      2.955614      7.217565
  C      -2.860773      2.517244      7.528358
  N      -2.019495      2.286557      6.294097
  C      -1.050709      1.167747      6.551112
  C      -1.812640     -0.156808      6.631724
  C      -1.255759      3.511490      5.874451
  C      -2.205332      4.553924      5.304148
  N      -3.216474      3.813910      4.572130
  H      -1.136763     -0.997769      6.410143
  H      -2.238252     -0.328365      7.632817
  H      -0.359621      1.147789      5.700684
  H      -0.478736      1.374866      7.469383
  H      -2.679472      5.164473      6.091470
  H      -1.663940      5.249394      4.645379
  H      -0.680437      3.894412      6.731849
  H      -0.555209      3.182008      5.096651
  H      -4.881560      2.859680      8.141318
  H      -4.310584      4.021079      6.934436
  H      -2.902762      1.561900      8.063937
  H      -2.341771      3.246455      8.169726
  C      -5.273005      4.280450     -0.607752
  C      -4.718183      3.301311      0.408872
  O      -3.605114      3.425176      0.889279
  C      -5.572428      2.140964      0.805748
  C      -6.822201      1.884529      0.220427
  C      -7.565641      0.774764      0.608709
  C      -7.071529     -0.075040      1.594613
  F      -7.828408     -1.123671      1.950809
  C      -5.837543      0.155374      2.229038
  C      -5.301815     -0.753313      3.287845
  O      -5.649105     -1.949419      3.433635
  N      -4.325070     -0.160453      4.092231
  C      -3.635906     -0.857190      5.022557
  C      -5.108023      1.265005      1.793695
  C      -7.033900     10.750982     -1.054905
  C      -6.840002      9.323674     -0.584635
  O      -7.229335      8.390933     -1.262009
  C      -6.158403      9.086955      0.722510
  C      -5.638615     10.132059      1.503645
  C      -5.010377      9.854150      2.713609
  C      -4.891513      8.532040      3.140052
  F      -4.298891      8.329047      4.335098
  C      -5.393282      7.456285      2.393352
  C      -5.313757      6.001474      2.769163
  O      -6.145264      5.224403      2.291842
  N      -4.261662      5.668973      3.599876
  C      -4.155623      4.371395      3.840120
  C      -6.033851      7.773899      1.190149
  C     -13.061321     -1.140178      2.181613
  C     -12.029240     -1.157138      3.297402
  O     -12.010010     -2.051880      4.129535
  C     -11.042743     -0.023796      3.322268
  C     -11.072512      1.078274      2.377726
  C     -10.126271      2.103244      2.454598
  C      -9.142956      2.022607      3.453232
  F      -8.245156      3.018238      3.507151
  C      -9.085948      0.974050      4.387949
  C      -8.074851      0.892813      5.506186
  O      -8.413408      0.369394      6.608237
  N      -6.823373      1.366627      5.199249
  C      -6.123737      1.842516      6.211753
  C     -10.068651     -0.023901      4.301770
  H      -6.269748      4.643284     -0.290993
  H      -4.576864      5.125676     -0.700046
  H      -5.386620      3.799423     -1.603428
  H      -7.218506      2.552365     -0.542240
  H      -8.536018      0.559889      0.174669
  H      -3.724017     -1.940523      5.182385
  H      -4.099019      1.451104      2.180238
  H      -7.609473     11.331272     -0.318527
  H      -6.064193     11.255202     -1.178138
  H      -7.564608     10.747881     -2.013049
  H      -5.723579     11.168280      1.174350
  H      -4.611148     10.647330      3.344171
  H      -4.881830      3.652900      3.400934
  H      -6.448012      6.957420      0.600153
  H     -13.685440     -2.012785      2.282442
  H     -12.580989     -1.147469      1.199988
  H     -13.691525     -0.237923      2.221282
  H     -11.820933      1.111956      1.611002
  H     -10.117014      2.936831      1.766682
  H      -6.636454      2.057679      7.168378
  H     -10.066555     -0.816676      5.011435
  N      -1.940191      1.546567      3.470279
  N      -0.928615      1.662823      2.791980
  H      -0.654207      0.797045      2.293111
89
Coordinates from ORCA-job orca E -6724.206682214076
  N      -2.858134     -0.020450      5.652960
  Mo     -3.363393      1.717770      4.590629
  N      -4.828943      2.147268      6.148301
  C      -4.265361      2.974110      7.210409
  C      -2.837146      2.538862      7.508237
  N      -2.013748      2.298032      6.263887
  C      -1.039633      1.184829      6.519255
  C      -1.802010     -0.140713      6.620782
  C      -1.255870      3.520280      5.820651
  C      -2.212087      4.555314      5.253885
  N      -3.234526      3.809116      4.543896
  H      -1.127466     -0.980776      6.398453
  H      -2.213847     -0.306123      7.631190
  H      -0.359495      1.160652      5.658489
  H      -0.456227      1.399160      7.431298
  H      -2.673583      5.169811      6.043747
  H      -1.682073      5.246986      4.578798
  H      -0.667925      3.911388      6.667803
  H      -0.567070      3.187991      5.033846
  H      -4.848942      2.887485      8.143400
  H      -4.293756      4.036756      6.915396
  H      -2.873436      1.589397      8.056303
  H      -2.309976      3.274445      8.136705
  C      -5.249299      4.274902     -0.539490
  C      -4.743748      3.275872      0.472308
  O      -3.641595      3.376468      0.961252
  C      -5.606664      2.120170      0.857458
  C      -6.864895      1.861839      0.278592
  C      -7.596064      0.748376      0.668342
  C      -7.091863     -0.101875      1.655171
  F      -7.835137     -1.154788      2.011379
  C      -5.858989      0.132788      2.281408
  C      -5.314635     -0.762302      3.333144
  O      -5.636742     -1.895957      3.492015
  N      -4.337273     -0.169945      4.117382
  C      -3.648981     -0.857318      5.037586
  C      -5.128438      1.245651      1.841162
  C      -6.994516     10.787679     -1.046610
  C      -6.822856      9.358818     -0.587608
  O      -7.239528      8.418581     -1.273700
  C      -6.144570      9.112681      0.718429
  C      -5.605858     10.152175      1.500557
  C      -4.982163      9.864959      2.706343
  C      -4.886209      8.538241      3.130261
  F      -4.297525      8.328198      4.322906
  C      -5.409436      7.466029      2.383587
  C      -5.354585      6.006304      2.759204
  O      -6.203596      5.230846      2.282301
  N      -4.289949      5.661078      3.580166
  C      -4.186015      4.364485      3.822574
  C      -6.044777      7.794925      1.183962
  C     -13.050503     -1.175143      2.077855
  C     -12.043197     -1.149195      3.202825
  O     -12.046343     -2.066412      4.041093
  C     -11.051908     -0.012062      3.277685
  C     -11.068432      1.059073      2.377323
  C     -10.125805      2.084788      2.485417
  C      -9.140600      2.007263      3.500974
  F      -8.242701      3.014085      3.582033
  C      -9.085845      0.961440      4.418030
  C      -8.075296      0.874074      5.553904
  O      -8.403502      0.361249      6.636540
  N      -6.828283      1.354306      5.240148
  C      -6.119867      1.844706      6.239547
  C     -10.070741     -0.021720      4.288214
  H      -6.232579      4.654142     -0.256329
  H      -4.546718      5.105063     -0.595410
  H      -5.338242      3.810794     -1.526584
  H      -7.274458      2.528460     -0.484582
  H      -8.563733      0.531233      0.237144
  H      -3.743456     -1.930643      5.202311
  H      -4.108911      1.435493      2.221026
  H      -7.554725     11.368977     -0.308312
  H      -6.019471     11.277400     -1.169663
  H      -7.527874     10.795517     -1.998732
  H      -5.672814     11.189979      1.173115
  H      -4.568491     10.652269      3.336889
  H      -4.924287      3.646080      3.400190
  H      -6.474980      6.986125      0.593994
  H     -13.685159     -2.098935      2.154383
  H     -12.533314     -1.157839      1.092587
  H     -13.681233     -0.291852      2.130788
  H     -11.823964      1.102790      1.590367
  H     -10.123124      2.929769      1.808539
  H      -6.623436      2.069455      7.197168
  H     -10.050614     -0.867032      5.024621
  N      -1.973954      1.534927      3.441370
  N      -0.968560      1.650060      2.745964
  H      -0.676336      0.789531      2.239213
89
Coordinates from ORCA-job orca E -6724.208946591534
  N      -2.864252     -0.017022      5.646035
  Mo     -3.371949      1.719128      4.588141
  N      -4.841250      2.143370      6.142991
  C      -4.284372      2.966228      7.208249
  C      -2.855577      2.531574      7.507739
  N      -2.028470      2.295423      6.265088
  C      -1.052739      1.184591      6.518743
  C      -1.811717     -0.139331      6.613357
  C      -1.272310      3.518128      5.827231
  C      -2.229822      4.552429      5.262001
  N      -3.249873      3.808451      4.548770
  H      -1.135912     -0.979432      6.388522
  H      -2.225865     -0.306701      7.620775
  H      -0.369336      1.162784      5.660885
  H      -0.474124      1.396125      7.430507
  H      -2.694299      5.165433      6.051812
  H      -1.698726      5.245234      4.589933
  H      -0.688127      3.908067      6.675112
  H      -0.580030      3.187854      5.042413
  H      -4.870413      2.874301      8.139294
  H      -4.313404      4.029784      6.919638
  H      -2.892849      1.579855      8.050349
  H      -2.330846      3.264555      8.139686
  C      -5.204959      4.267692     -0.555587
  C      -4.711018      3.286871      0.456281
  O      -3.577787      3.410780      0.944668
  C      -5.589079      2.130984      0.851630
  C      -6.839226      1.877603      0.268301
  C      -7.584945      0.768101      0.653056
  C      -7.087425     -0.084226      1.632608
  F      -7.844842     -1.134082      1.987813
  C      -5.853972      0.145071      2.263374
  C      -5.312255     -0.756901      3.315723
  O      -5.645272     -1.916502      3.461253
  N      -4.345490     -0.165006      4.102702
  C      -3.650999     -0.858389      5.028447
  C      -5.127892      1.254890      1.836036
  C      -6.999467     10.766807     -1.064079
  C      -6.832234      9.339057     -0.587867
  O      -7.253397      8.390349     -1.263686
  C      -6.147589      9.105627      0.720721
  C      -5.606499     10.149280      1.494044
  C      -4.980000      9.871645      2.702871
  C      -4.883159      8.549862      3.136819
  F      -4.290341      8.349488      4.331877
  C      -5.406955      7.474093      2.397449
  C      -5.350729      6.016510      2.779219
  O      -6.203412      5.243897      2.301528
  N      -4.291103      5.669507      3.597372
  C      -4.198545      4.369881      3.830265
  C      -6.045431      7.793724      1.196010
  C     -13.043898     -1.103171      2.112565
  C     -12.005306     -1.156524      3.245216
  O     -11.974898     -2.069426      4.070639
  C     -11.021193     -0.062118      3.322977
  C     -11.057503      1.008782      2.436249
  C     -10.136827      2.035785      2.530129
  C      -9.162692      1.988158      3.494049
  F      -8.307882      3.042610      3.531473
  C      -9.074457      0.917838      4.416835
  C      -8.072224      0.845646      5.514975
  O      -8.408214      0.324453      6.569756
  N      -6.824142      1.347835      5.210998
  C      -6.131222      1.837390      6.218544
  C     -10.032266     -0.088580      4.318016
  H      -6.189163      4.658165     -0.271864
  H      -4.492084      5.104156     -0.627169
  H      -5.297735      3.769206     -1.534585
  H      -7.238084      2.547738     -0.492822
  H      -8.568989      0.557087      0.222968
  H      -3.733253     -1.940814      5.197354
  H      -4.117587      1.436333      2.223570
  H      -7.560785     11.363266     -0.326324
  H      -6.018869     11.254440     -1.196330
  H      -7.536839     10.762380     -2.019087
  H      -5.674588     11.184198      1.158735
  H      -4.564638     10.663941      3.328255
  H      -4.937158      3.658651      3.403883
  H      -6.476261      6.979668      0.610620
  H     -13.661860     -1.977574      2.185125
  H     -12.579813     -1.084392      1.118400
  H     -13.672331     -0.191782      2.178589
  H     -11.828899      1.075363      1.647287
  H     -10.161082      2.908288      1.841614
  H      -6.648395      2.051133      7.174573
  H     -10.010112     -0.905056      5.022906
  N      -1.976308      1.544237      3.445175
  N      -0.964781      1.669655      2.756822
  H      -0.681386      0.824281      2.253813
89
Coordinates from ORCA-job orca E -6724.206164803452
  N      -2.862063     -0.027343      5.656355
  Mo     -3.355918      1.717433      4.600270
  N      -4.836391      2.139820      6.144447
  C      -4.284375      2.954643      7.217213
  C      -2.859602      2.514960      7.525059
  N      -2.022995      2.281991      6.289122
  C      -1.055339      1.164390      6.546164
  C      -1.817470     -0.159293      6.631731
  C      -1.259287      3.505232      5.862782
  C      -2.209963      4.547767      5.293606
  N      -3.227815      3.809367      4.569262
  H      -1.140120     -0.999219      6.408176
  H      -2.239580     -0.330714      7.635302
  H      -0.366862      1.142696      5.693406
  H      -0.481029      1.371617      7.462930
  H      -2.678523      5.160306      6.081648
  H      -1.671170      5.241223      4.630049
  H      -0.679943      3.889049      6.717124
  H      -0.562361      3.174252      5.082554
  H      -4.877546      2.860379      8.142855
  H      -4.308613      4.019271      6.932129
  H      -2.901802      1.560797      8.062235
  H      -2.338367      3.244123      8.164405
  C      -5.254793      4.269302     -0.619639
  C      -4.695708      3.306718      0.404422
  O      -3.548211      3.446249      0.885393
  C      -5.562193      2.150408      0.811952
  C      -6.811065      1.904056      0.228069
  C      -7.570268      0.803725      0.612196
  C      -7.083806     -0.048710      1.592177
  F      -7.860360     -1.090780      1.948434
  C      -5.844789      0.171052      2.227273
  C      -5.315543     -0.746629      3.289135
  O      -5.686734     -1.965579      3.421469
  N      -4.337840     -0.160359      4.096530
  C      -3.646783     -0.861893      5.029073
  C      -5.108550      1.272847      1.798397
  C      -7.032163     10.726514     -1.067437
  C      -6.836486      9.302830     -0.587807
  O      -7.225536      8.368079     -1.258572
  C      -6.157176      9.077389      0.725647
  C      -5.642121     10.125103      1.503661
  C      -5.017091      9.856832      2.719306
  C      -4.897355      8.540925      3.153224
  F      -4.308274      8.346273      4.354310
  C      -5.394742      7.463272      2.409276
  C      -5.314493      6.013048      2.791277
  O      -6.146869      5.239118      2.315280
  N      -4.262461      5.677788      3.614432
  C      -4.168259      4.376637      3.847066
  C      -6.032060      7.771171      1.200947
  C     -13.039610     -1.164939      2.176581
  C     -12.017261     -1.132088      3.260661
  O     -11.990684     -2.022539      4.083021
  C     -11.039381      0.004200      3.303979
  C     -11.078279      1.091553      2.394867
  C     -10.142058      2.108744      2.489649
  C      -9.156385      2.040842      3.468319
  F      -8.275153      3.047722      3.523953
  C      -9.077321      0.983733      4.390136
  C      -8.056259      0.891188      5.506587
  O      -8.370574      0.365095      6.586346
  N      -6.820470      1.367915      5.202028
  C      -6.124530      1.844090      6.214651
  C     -10.049930     -0.017187      4.295506
  H      -6.249189      4.631554     -0.309809
  H      -4.568087      5.117746     -0.725753
  H      -5.366210      3.771433     -1.600756
  H      -7.201545      2.574961     -0.532908
  H      -8.558668      0.598561      0.179311
  H      -3.734396     -1.948405      5.195579
  H      -4.095570      1.448655      2.185107
  H      -7.612551     11.312149     -0.333211
  H      -6.061322     11.231799     -1.191234
  H      -7.562552     10.714574     -2.029577
  H      -5.728165     11.158219      1.168420
  H      -4.621325     10.654295      3.348820
  H      -4.903034      3.668960      3.414331
  H      -6.443630      6.950985      0.611719
  H     -13.662580     -2.076126      2.276152
  H     -12.532798     -1.153086      1.205113
  H     -13.694928     -0.276380      2.228866
  H     -11.839366      1.134991      1.624704
  H     -10.144209      2.937685      1.823702
  H      -6.638060      2.060887      7.171246
  H     -10.028332     -0.840688      5.012691
  N      -1.953870      1.542112      3.468444
  N      -0.942317      1.659287      2.788684
  H      -0.664546      0.788057      2.279809
89
Coordinates from ORCA-job orca E -6724.208597304825
  N      -2.849103     -0.021947      5.660410
  Mo     -3.357512      1.716595      4.597207
  N      -4.826683      2.146103      6.154736
  C      -4.269026      2.976285      7.215458
  C      -2.840534      2.542322      7.516943
  N      -2.014498      2.298713      6.275206
  C      -1.039450      1.185545      6.534416
  C      -1.800016     -0.140237      6.632942
  C      -1.256400      3.520261      5.832467
  C      -2.212185      4.555735      5.261781
  N      -3.235262      3.809770      4.550503
  H      -1.125737     -0.982900      6.417797
  H      -2.218031     -0.301687      7.640063
  H      -0.354964      1.161085      5.678258
  H      -0.461512      1.401721      7.448199
  H      -2.674833      5.174528      6.048636
  H      -1.679428      5.243894      4.587132
  H      -0.671832      3.913774      6.680426
  H      -0.564035      3.184989      5.049887
  H      -4.854906      2.890354      8.146730
  H      -4.297983      4.038752      6.919628
  H      -2.877398      1.593211      8.064668
  H      -2.314137      3.278520      8.144603
  C      -5.353801      4.279498     -0.566749
  C      -4.792080      3.291085      0.446842
  O      -3.685488      3.405976      0.923688
  C      -5.626427      2.121576      0.836972
  C      -6.875613      1.849348      0.251870
  C      -7.598842      0.724618      0.639853
  C      -7.092288     -0.122520      1.627886
  F      -7.829091     -1.185644      1.982062
  C      -5.861654      0.124308      2.261067
  C      -5.315037     -0.776842      3.318610
  O      -5.655570     -1.956131      3.479416
  N      -4.333411     -0.173683      4.117160
  C      -3.638836     -0.861503      5.042645
  C      -5.143166      1.248490      1.823250
  C      -6.961986     10.803365     -1.056815
  C      -6.796434      9.368116     -0.590909
  O      -7.201370      8.434603     -1.275626
  C      -6.130256      9.117965      0.721239
  C      -5.597345     10.156898      1.507349
  C      -4.982565      9.866718      2.720479
  C      -4.889201      8.538493      3.145521
  F      -4.308290      8.323447      4.343440
  C      -5.405496      7.468223      2.394662
  C      -5.345739      6.008213      2.768831
  O      -6.192290      5.237562      2.293799
  N      -4.287231      5.665468      3.592254
  C      -4.186985      4.368366      3.833718
  C      -6.033935      7.798429      1.189008
  C     -13.028134     -1.149617      2.093346
  C     -12.013694     -1.171578      3.237799
  O     -12.017928     -2.069979      4.075661
  C     -11.023013     -0.041277      3.297189
  C     -11.030279      1.032595      2.377049
  C     -10.088915      2.062968      2.473038
  C      -9.114110      1.976438      3.499122
  F      -8.220786      2.984362      3.566048
  C      -9.076668      0.949473      4.416237
  C      -8.083821      0.886109      5.540991
  O      -8.445824      0.389253      6.643396
  N      -6.823296      1.360665      5.232020
  C      -6.119404      1.852529      6.234996
  C     -10.060991     -0.037555      4.299182
  H      -6.350492      4.629582     -0.264673
  H      -4.680197      5.128006     -0.642342
  H      -5.448303      3.817765     -1.554420
  H      -7.284634      2.514053     -0.511802
  H      -8.556735      0.496479      0.203045
  H      -3.725527     -1.941815      5.205863
  H      -4.131060      1.449722      2.207338
  H      -7.536215     11.389254     -0.323473
  H      -5.983107     11.294214     -1.169019
  H      -7.482863     10.812596     -2.018340
  H      -5.661378     11.196606      1.178337
  H      -4.573606     10.653852      3.354049
  H      -4.928054      3.654217      3.411502
  H      -6.458937      6.988090      0.596025
  H     -13.662375     -2.037678      2.174618
  H     -12.539109     -1.156217      1.103341
  H     -13.639103     -0.244236      2.129685
  H     -11.772369      1.073583      1.592140
  H     -10.087442      2.937881      1.762568
  H      -6.630103      2.084542      7.188309
  H     -10.055932     -0.867507      5.035256
  N      -1.961469      1.537253      3.453080
  N      -0.954314      1.652803      2.764531
  H      -0.677932      0.791426      2.258743
89
Coordinates from ORCA-job orca E -6724.207676620271
  N      -2.863341     -0.014907      5.633779
  Mo     -3.378280      1.720385      4.580016
  N      -4.843473      2.140900      6.141317
  C      -4.284062      2.968065      7.202845
  C      -2.853572      2.537267      7.496659
  N      -2.030963      2.301031      6.250668
  C      -1.051507      1.192625      6.501481
  C      -1.808222     -0.133504      6.599686
  C      -1.279028      3.524761      5.807188
  C      -2.239781      4.556179      5.244730
  N      -3.264115      3.811259      4.538441
  H      -1.129968     -0.972530      6.374410
  H      -2.220134     -0.301546      7.609772
  H      -0.370288      1.172688      5.641098
  H      -0.470303      1.406187      7.411687
  H      -2.700684      5.170380      6.035639
  H      -1.712125      5.247957      4.568313
  H      -0.692585      3.917106      6.652116
  H      -0.588889      3.195286      5.020063
  H      -4.866467      2.876540      8.136494
  H      -4.316560      4.030831      6.911986
  H      -2.886774      1.586384      8.041407
  H      -2.327511      3.272491      8.124951
  C      -5.203309      4.271073     -0.542851
  C      -4.721856      3.284363      0.473542
  O      -3.614820      3.396486      0.967810
  C      -5.602337      2.127689      0.859909
  C      -6.850135      1.866274      0.271869
  C      -7.584595      0.750459      0.654410
  C      -7.081918     -0.100097      1.636999
  F      -7.825499     -1.156057      1.986164
  C      -5.855259      0.137466      2.270806
  C      -5.307070     -0.756861      3.319217
  O      -5.620094     -1.889662      3.470992
  N      -4.345808     -0.164330      4.100746
  C      -3.648752     -0.853772      5.019895
  C      -5.137711      1.253809      1.845718
  C      -6.921041     10.801725     -1.060653
  C      -6.776031      9.374026     -0.588308
  O      -7.197178      8.430592     -1.272989
  C      -6.114191      9.131644      0.725820
  C      -5.572423     10.167761      1.506891
  C      -4.964818      9.882131      2.719516
  C      -4.886908      8.559697      3.150144
  F      -4.311518      8.351313      4.348601
  C      -5.413017      7.490954      2.403823
  C      -5.372620      6.033306      2.782494
  O      -6.229264      5.266555      2.302981
  N      -4.310902      5.676585      3.598658
  C      -4.218963      4.376455      3.829102
  C      -6.033284      7.819038      1.198529
  C     -13.054069     -1.205077      2.140827
  C     -12.021720     -1.190926      3.250905
  O     -11.986392     -2.104989      4.094026
  C     -11.049690     -0.068903      3.313427
  C     -11.094533      0.999281      2.409644
  C     -10.175472      2.034748      2.499298
  C      -9.194370      2.001820      3.474329
  F      -8.331366      3.047336      3.520217
  C      -9.097448      0.928504      4.419983
  C      -8.085261      0.859384      5.541454
  O      -8.409541      0.351899      6.612912
  N      -6.837495      1.350175      5.221859
  C      -6.135412      1.840946      6.224023
  C     -10.055133     -0.080885      4.319850
  H      -6.191055      4.666894     -0.260886
  H      -4.477512      5.102403     -0.601533
  H      -5.293727      3.778624     -1.534319
  H      -7.251803      2.533420     -0.491804
  H      -8.558822      0.531183      0.220139
  H      -3.728476     -1.929871      5.184449
  H      -4.128234      1.443670      2.233473
  H      -7.485605     11.398543     -0.333443
  H      -5.935830     11.278969     -1.175100
  H      -7.441348     10.805841     -2.020540
  H      -5.624692     11.201931      1.173663
  H      -4.549329     10.667601      3.349954
  H      -4.965446      3.669176      3.406743
  H      -6.465055      7.012920      0.607470
  H     -13.664019     -2.109942      2.233868
  H     -12.561944     -1.189495      1.152775
  H     -13.708854     -0.319220      2.193897
  H     -11.861182      1.039261      1.626358
  H     -10.197999      2.873103      1.823206
  H      -6.645801      2.062071      7.181257
  H     -10.027194     -0.882079      5.026400
  N      -1.985470      1.550613      3.433073
  N      -0.976456      1.677681      2.742869
  H      -0.690299      0.827619      2.230746
89
Coordinates from ORCA-job orca E -6724.211378193057
  N      -2.853010     -0.026454      5.657013
  Mo     -3.366616      1.705653      4.584573
  N      -4.840638      2.137213      6.134092
  C      -4.286548      2.970434      7.194431
  C      -2.856968      2.543565      7.499861
  N      -2.027660      2.299413      6.260453
  C      -1.051897      1.191169      6.526128
  C      -1.803751     -0.138436      6.629148
  C      -1.275333      3.522944      5.812001
  C      -2.235741      4.551767      5.234715
  N      -3.258066      3.798600      4.529012
  H      -1.122903     -0.975203      6.412768
  H      -2.219586     -0.300197      7.634660
  H      -0.368089      1.163497      5.669552
  H      -0.474351      1.414540      7.439100
  H      -2.699651      5.173346      6.018491
  H      -1.706925      5.239489      4.556112
  H      -0.691669      3.923321      6.657841
  H      -0.582063      3.186139      5.030628
  H      -4.872770      2.884315      8.125762
  H      -4.319782      4.031907      6.894988
  H      -2.890444      1.595927      8.050185
  H      -2.335946      3.284881      8.127644
  C      -5.241809      4.255023     -0.536588
  C      -4.718676      3.267759      0.464408
  O      -3.570276      3.397126      0.949547
  C      -5.583839      2.108201      0.860973
  C      -6.837110      1.853582      0.278715
  C      -7.585662      0.747110      0.661880
  C      -7.085007     -0.103162      1.639842
  F      -7.852920     -1.148369      1.997700
  C      -5.843952      0.126010      2.270680
  C      -5.300188     -0.777026      3.328123
  O      -5.638130     -1.959303      3.467627
  N      -4.336272     -0.187427      4.117122
  C      -3.637237     -0.875413      5.046716
  C      -5.118257      1.232909      1.843044
  C      -6.989013     10.798293     -1.047444
  C      -6.814088      9.368629     -0.590073
  O      -7.223992      8.436194     -1.280864
  C      -6.137155      9.120425      0.722682
  C      -5.605452     10.156537      1.513438
  C      -4.986325      9.869094      2.726840
  C      -4.888714      8.544770      3.147640
  F      -4.304309      8.333070      4.347958
  C      -5.402978      7.476582      2.390168
  C      -5.345979      6.018379      2.758833
  O      -6.196840      5.252673      2.276954
  N      -4.291531      5.665058      3.579269
  C      -4.208761      4.363444      3.814136
  C      -6.032948      7.804810      1.183729
  C     -13.049929     -1.146857      2.121546
  C     -12.014915     -1.166028      3.236462
  O     -11.991706     -2.069640      4.059368
  C     -11.033080     -0.036497      3.300371
  C     -11.069838      1.048350      2.406972
  C     -10.137623      2.074338      2.508900
  C      -9.154198      2.014517      3.481572
  F      -8.274411      3.030971      3.544202
  C      -9.078906      0.958431      4.391637
  C      -8.064146      0.872722      5.505271
  O      -8.384410      0.352136      6.574882
  N      -6.825432      1.354930      5.200707
  C      -6.129754      1.844037      6.207245
  C     -10.048097     -0.050575      4.289501
  H      -6.222635      4.609295     -0.251720
  H      -4.562612      5.106226     -0.610732
  H      -5.323508      3.780906     -1.511055
  H      -7.242240      2.522250     -0.479233
  H      -8.579918      0.535394      0.232534
  H      -3.718421     -1.959478      5.224673
  H      -4.101438      1.415254      2.226929
  H      -7.561115     11.378123     -0.307879
  H      -6.012472     11.294010     -1.160713
  H      -7.517580     10.803812     -2.009891
  H      -5.675644     11.195160      1.188890
  H      -4.578664     10.656881      3.365909
  H      -4.952040      3.658212      3.395314
  H      -6.456804      6.995460      0.583680
  H     -13.675615     -2.031799      2.201100
  H     -12.577514     -1.135304      1.134437
  H     -13.674375     -0.242275      2.185466
  H     -11.837408      1.101944      1.626393
  H     -10.147776      2.922201      1.841319
  H      -6.644196      2.073948      7.158790
  H     -10.025213     -0.885243      5.004220
  N      -1.964902      1.528412      3.448501
  N      -0.949694      1.655272      2.768945
  H      -0.667955      0.806381      2.253322
89
Coordinates from ORCA-job orca E -6724.208060081989
  N      -2.860426     -0.022185      5.658528
  Mo     -3.365936      1.715554      4.596553
  N      -4.835010      2.143723      6.151464
  C      -4.279001      2.968805      7.213505
  C      -2.850977      2.534036      7.513491
  N      -2.023507      2.292322      6.273052
  C      -1.049990      1.179078      6.531640
  C      -1.810968     -0.143116      6.630075
  C      -1.264150      3.511007      5.831889
  C      -2.217505      4.547323      5.262220
  N      -3.244320      3.807920      4.552657
  H      -1.135883     -0.986380      6.411792
  H      -2.228799     -0.306197      7.638938
  H      -0.365334      1.154671      5.675759
  H      -0.472241      1.391990      7.443143
  H      -2.677971      5.168073      6.048319
  H      -1.682226      5.232694      4.587784
  H      -0.680738      3.901780      6.678889
  H      -0.571673      3.174768      5.050556
  H      -4.865903      2.880100      8.143294
  H      -4.306751      4.030752      6.922150
  H      -2.888359      1.583712      8.057810
  H      -2.325360      3.267473      8.142151
  C      -5.318124      4.258310     -0.610688
  C      -4.735231      3.295252      0.418103
  O      -3.622312      3.421329      0.894138
  C      -5.593779      2.135697      0.820903
  C      -6.831695      1.872585      0.231287
  C      -7.573248      0.756679      0.618352
  C      -7.092329     -0.092013      1.607179
  F      -7.843220     -1.150684      1.957764
  C      -5.872165      0.144631      2.247334
  C      -5.342942     -0.767190      3.306283
  O      -5.699221     -1.960343      3.457404
  N      -4.353151     -0.165924      4.111889
  C      -3.653268     -0.860850      5.041018
  C      -5.138593      1.262055      1.813624
  C      -6.943985     10.800892     -1.065152
  C      -6.772362      9.368580     -0.589338
  O      -7.154714      8.439035     -1.274711
  C      -6.121563      9.123425      0.733708
  C      -5.607265     10.158923      1.524767
  C      -5.004639      9.870434      2.746167
  C      -4.904886      8.546768      3.172875
  F      -4.335822      8.332097      4.378267
  C      -5.402455      7.480692      2.417358
  C      -5.336029      6.023756      2.791216
  O      -6.178940      5.258227      2.313017
  N      -4.281013      5.678429      3.610486
  C      -4.193847      4.378349      3.843804
  C      -6.019536      7.809053      1.204304
  C     -13.003805     -1.199961      2.168678
  C     -11.994955     -1.156011      3.270027
  O     -11.974745     -2.043063      4.117761
  C     -11.023859     -0.033699      3.313979
  C     -11.059588      1.028010      2.390908
  C     -10.138056      2.052610      2.468895
  C      -9.158506      1.992124      3.467220
  F      -8.293796      3.023882      3.497439
  C      -9.081908      0.952050      4.409726
  C      -8.082276      0.897679      5.518780
  O      -8.430564      0.397838      6.604211
  N      -6.827052      1.371657      5.214122
  C      -6.128810      1.855990      6.222926
  C     -10.045969     -0.038169      4.316020
  H      -6.334800      4.626131     -0.279056
  H      -4.615829      5.102794     -0.711877
  H      -5.448287      3.760644     -1.619091
  H      -7.217852      2.539024     -0.537111
  H      -8.527978      0.536066      0.177132
  H      -3.738687     -1.945853      5.205530
  H      -4.131291      1.452558      2.201284
  H      -7.537681     11.385904     -0.341407
  H      -5.966968     11.296513     -1.161608
  H      -7.449176     10.805234     -2.038712
  H      -5.675286     11.195870      1.194268
  H      -4.610047     10.655958      3.384416
  H      -4.942954      3.675827      3.420647
  H      -6.430423      7.000102      0.606815
  H     -13.622792     -2.114250      2.273823
  H     -12.475840     -1.198541      1.195004
  H     -13.664235     -0.314339      2.195073
  H     -11.814488      1.064637      1.610706
  H     -10.157692      2.912320      1.757083
  H      -6.644582      2.084026      7.176453
  H     -10.023453     -0.850906      5.048636
  N      -1.973178      1.536049      3.454940
  N      -0.965159      1.650623      2.769665
  H      -0.702082      0.785269      2.249732
89
Coordinates from ORCA-job orca E -6724.211039933152
  N      -2.844590     -0.013345      5.643696
  Mo     -3.366236      1.723315      4.593695
  N      -4.833246      2.134441      6.158237
  C      -4.274399      2.962042      7.219172
  C      -2.840452      2.535633      7.509461
  N      -2.017400      2.305110      6.262760
  C      -1.030916      1.198958      6.509471
  C      -1.783446     -0.132532      6.607594
  C      -1.268931      3.532873      5.819453
  C      -2.234969      4.564042      5.260483
  N      -3.263394      3.818254      4.557123
  H      -1.098825     -0.968819      6.377544
  H      -2.193467     -0.309149      7.620968
  H      -0.350762      1.184861      5.647595
  H      -0.446511      1.411812      7.418041
  H      -2.694974      5.177471      6.053011
  H      -1.709363      5.257879      4.584000
  H      -0.681053      3.925325      6.663526
  H      -0.578627      3.206398      5.030903
  H      -4.855318      2.866181      8.153508
  H      -4.311539      4.025836      6.930743
  H      -2.869662      1.582528      8.051649
  H      -2.315895      3.271118      8.138755
  C      -5.307309      4.263757     -0.606254
  C      -4.810997      3.304210      0.427518
  O      -3.704469      3.437420      0.914213
  C      -5.663335      2.141345      0.832967
  C      -6.920217      1.865118      0.250292
  C      -7.635341      0.743800      0.640947
  C      -7.110522     -0.098289      1.627592
  F      -7.833715     -1.161249      1.982355
  C      -5.876924      0.150909      2.259560
  C      -5.315727     -0.752055      3.311648
  O      -5.636699     -1.926285      3.458507
  N      -4.334871     -0.156351      4.111620
  C      -3.632111     -0.845870      5.029818
  C      -5.171236      1.275033      1.823655
  C      -6.855968     10.784892     -1.088044
  C      -6.724095      9.356153     -0.596138
  O      -7.129680      8.412209     -1.268678
  C      -6.090338      9.123211      0.728442
  C      -5.564296     10.167410      1.509249
  C      -4.979248      9.890045      2.734150
  C      -4.906810      8.568644      3.175543
  F      -4.352771      8.366519      4.383653
  C      -5.417353      7.493320      2.429782
  C      -5.375268      6.037820      2.817517
  O      -6.223054      5.270511      2.341136
  N      -4.316556      5.686998      3.631884
  C      -4.221831      4.386488      3.857443
  C      -6.017579      7.811956      1.212968
  C     -13.030399     -1.209517      2.105928
  C     -12.008337     -1.210115      3.234581
  O     -11.982312     -2.118364      4.060234
  C     -11.037289     -0.072935      3.305989
  C     -11.072577      1.005817      2.404623
  C     -10.151228      2.054995      2.504733
  C      -9.171394      1.992077      3.509207
  F      -8.297134      3.024340      3.582136
  C      -9.093264      0.925861      4.434673
  C      -8.085021      0.850704      5.564811
  O      -8.420603      0.335117      6.660695
  N      -6.832622      1.340925      5.242702
  C      -6.126194      1.836088      6.241834
  C     -10.056461     -0.081759      4.314660
  H      -6.301358      4.640395     -0.349108
  H      -4.619299      5.111266     -0.677437
  H      -5.372694      3.756292     -1.572925
  H      -7.339315      2.524902     -0.514900
  H      -8.604554      0.513846      0.210028
  H      -3.710820     -1.918437      5.190498
  H      -4.151409      1.477142      2.200868
  H      -7.436899     11.391759     -0.376705
  H      -5.866303     11.261397     -1.189297
  H      -7.354846     10.782337     -2.056734
  H      -5.610976     11.200870      1.166617
  H      -4.576638     10.681407      3.364650
  H      -4.971988      3.682514      3.436813
  H      -6.437555      6.998734      0.621942
  H     -13.644371     -2.114203      2.182852
  H     -12.541764     -1.193608      1.118033
  H     -13.666209     -0.322408      2.156493
  H     -11.817903      1.030113      1.636118
  H     -10.160663      2.906247      1.829456
  H      -6.635177      2.062107      7.199314
  H     -10.034771     -0.900255      5.024278
  N      -1.972774      1.563119      3.444234
  N      -0.966951      1.688344      2.755008
  H      -0.691639      0.833673      2.238420
89
Coordinates from ORCA-job orca E -6724.207433454546
  N      -2.873753     -0.026667      5.652639
  Mo     -3.384342      1.699663      4.569830
  N      -4.851028      2.145321      6.119094
  C      -4.292409      2.983195      7.173646
  C      -2.865999      2.553860      7.478644
  N      -2.042236      2.299197      6.238263
  C      -1.070813      1.191197      6.508771
  C      -1.823633     -0.134069      6.622266
  C      -1.289326      3.516331      5.778597
  C      -2.245754      4.543371      5.196654
  N      -3.274206      3.790505      4.501605
  H      -1.148255     -0.971251      6.410851
  H      -2.235971     -0.285678      7.627663
  H      -0.389437      1.155895      5.651478
  H      -0.492135      1.420871      7.419649
  H      -2.702802      5.172597      5.977092
  H      -1.717849      5.222466      4.510006
  H      -0.703314      3.921009      6.620633
  H      -0.599321      3.172587      4.998488
  H      -4.876385      2.905010      8.106230
  H      -4.323061      4.041812      6.866490
  H      -2.900609      1.611262      8.035406
  H      -2.341515      3.296669      8.099716
  C      -5.217121      4.251487     -0.500712
  C      -4.687005      3.255862      0.508577
  O      -3.551663      3.371391      1.004576
  C      -5.554471      2.101765      0.893756
  C      -6.791940      1.850497      0.302570
  C      -7.552642      0.745729      0.682559
  C      -7.069454     -0.108044      1.662422
  F      -7.858749     -1.150156      2.020344
  C      -5.834191      0.118831      2.294957
  C      -5.305525     -0.777392      3.349589
  O      -5.640086     -1.924539      3.498983
  N      -4.354277     -0.190219      4.122802
  C      -3.663658     -0.877543      5.049336
  C      -5.106060      1.225563      1.875616
  C      -6.952370     10.860136     -1.034816
  C      -6.803273      9.423930     -0.593447
  O      -7.239221      8.500157     -1.299604
  C      -6.125358      9.153506      0.719341
  C      -5.577249     10.175241      1.521151
  C      -4.960789      9.870427      2.733693
  C      -4.881643      8.541872      3.142752
  F      -4.300011      8.312154      4.343296
  C      -5.411021      7.486625      2.373852
  C      -5.371481      6.026224      2.734899
  O      -6.236032      5.269572      2.254140
  N      -4.310295      5.659510      3.551921
  C      -4.228220      4.358944      3.790992
  C      -6.038689      7.832896      1.168465
  C     -13.042423     -1.210039      2.142126
  C     -12.001496     -1.210364      3.250234
  O     -11.959239     -2.128413      4.074976
  C     -11.030713     -0.070758      3.309686
  C     -11.084177      1.019582      2.413788
  C     -10.155123      2.046893      2.521417
  C      -9.167497      2.002372      3.484663
  F      -8.294957      3.024635      3.545447
  C      -9.084439      0.959693      4.382940
  C      -8.066880      0.887246      5.491749
  O      -8.380878      0.372151      6.557411
  N      -6.834398      1.368652      5.187203
  C      -6.141194      1.859583      6.194026
  C     -10.041437     -0.069491      4.290742
  H      -6.202205      4.609001     -0.205087
  H      -4.524877      5.091682     -0.568842
  H      -5.310490      3.789881     -1.492650
  H      -7.185079      2.521123     -0.457210
  H      -8.550086      0.538829      0.251235
  H      -3.753275     -1.961655      5.230655
  H      -4.108478      1.407180      2.270419
  H      -7.510933     11.443469     -0.288774
  H      -5.965552     11.336857     -1.144597
  H      -7.484772     10.884136     -1.996734
  H      -5.633571     11.216687      1.205960
  H      -4.541607     10.647293      3.380956
  H      -4.980950      3.658381      3.379859
  H      -6.475749      7.036530      0.560866
  H     -13.650462     -2.102925      2.231442
  H     -12.569094     -1.189050      1.155256
  H     -13.694397     -0.316140      2.209896
  H     -11.871577      1.091176      1.612576
  H     -10.179516      2.898937      1.853852
  H      -6.654591      2.094232      7.144382
  H     -10.009254     -0.898320      5.001271
  N      -1.985402      1.517009      3.435772
  N      -0.968520      1.639382      2.756639
  H      -0.682074      0.793669      2.240781
89
Coordinates from ORCA-job orca E -6724.212980662621
  N      -2.842246     -0.024699      5.658878
  Mo     -3.363756      1.700384      4.577445
  N      -4.836570      2.137023      6.129049
  C      -4.282824      2.979802      7.182869
  C      -2.851074      2.557847      7.487857
  N      -2.023682      2.307348      6.248320
  C      -1.042565      1.202613      6.518311
  C      -1.792156     -0.127485      6.629050
  C      -1.275937      3.529501      5.791144
  C      -2.239936      4.552691      5.210134
  N      -3.266225      3.796345      4.512426
  H      -1.111628     -0.965270      6.417208
  H      -2.206956     -0.282936      7.634687
  H      -0.359030      1.171505      5.661882
  H      -0.464854      1.432460      7.429036
  H      -2.701641      5.180543      5.991280
  H      -1.712870      5.235200      4.525475
  H      -0.692735      3.936969      6.633755
  H      -0.581986      3.189288      5.011632
  H      -4.867100      2.897954      8.115808
  H      -4.319078      4.039528      6.877657
  H      -2.880571      1.613441      8.044179
  H      -2.330237      3.304662      8.109015
  C      -5.263987      4.242441     -0.546155
  C      -4.734152      3.264783      0.472746
  O      -3.605059      3.398831      0.961320
  C      -5.602580      2.097361      0.868405
  C      -6.851354      1.828716      0.276368
  C      -7.585434      0.709557      0.652489
  C      -7.085169     -0.137733      1.634748
  F      -7.823664     -1.197291      1.976834
  C      -5.857161      0.104896      2.276018
  C      -5.307697     -0.797309      3.329783
  O      -5.644308     -1.973633      3.475263
  N      -4.334628     -0.195369      4.121628
  C      -3.632544     -0.879034      5.053180
  C      -5.137424      1.224484      1.854325
  C      -6.910117     10.851551     -1.047710
  C      -6.738367      9.418526     -0.600406
  O      -7.102051      8.499305     -1.319283
  C      -6.110194      9.152043      0.731774
  C      -5.615848     10.178539      1.554881
  C      -5.034671      9.873373      2.782344
  C      -4.937029      8.541430      3.184980
  F      -4.391044      8.311538      4.398537
  C      -5.416831      7.482631      2.396585
  C      -5.356654      6.017483      2.745624
  O      -6.202667      5.251611      2.245541
  N      -4.303441      5.662714      3.569288
  C      -4.222324      4.362236      3.805381
  C      -6.010750      7.828212      1.177080
  C     -13.050809     -1.175498      2.154170
  C     -12.026739     -1.164169      3.268436
  O     -12.007165     -2.055317      4.110151
  C     -11.044959     -0.041215      3.313950
  C     -11.074995      1.019151      2.399464
  C     -10.146266      2.044663      2.478243
  C      -9.166281      1.994084      3.461575
  F      -8.288404      3.013413      3.499858
  C      -9.089726      0.945299      4.405144
  C      -8.082139      0.881392      5.519228
  O      -8.419948      0.391188      6.597620
  N      -6.829469      1.353011      5.202801
  C      -6.128254      1.847736      6.204175
  C     -10.061417     -0.047245      4.312128
  H      -6.259502      4.598226     -0.255428
  H      -4.573237      5.097808     -0.624706
  H      -5.350632      3.757642     -1.534177
  H      -7.249787      2.493825     -0.487604
  H      -8.553361      0.485430      0.208809
  H      -3.716437     -1.967090      5.231197
  H      -4.118288      1.417624      2.240791
  H      -7.520320     11.410474     -0.329051
  H      -5.938252     11.357315     -1.109043
  H      -7.394373     10.870109     -2.032726
  H      -5.683118     11.222286      1.243584
  H      -4.656115     10.652579      3.445256
  H      -4.972854      3.658018      3.391827
  H      -6.408039      7.026573      0.552903
  H     -13.675170     -2.070451      2.251827
  H     -12.554060     -1.177434      1.171449
  H     -13.689803     -0.275380      2.193227
  H     -11.834337      1.053920      1.620904
  H     -10.156129      2.886446      1.785306
  H      -6.642247      2.087213      7.153409
  H     -10.040582     -0.864579      5.044739
  N      -1.961608      1.523500      3.437777
  N      -0.944275      1.651883      2.757876
  H      -0.672105      0.799650      2.236299
89
Coordinates from ORCA-job orca E -6724.208342626230
  N      -2.879911     -0.009343      5.642933
  Mo     -3.384104      1.733675      4.605953
  N      -4.844436      2.143162      6.172046
  C      -4.281029      2.957722      7.236023
  C      -2.852171      2.520435      7.520636
  N      -2.033694      2.291845      6.272166
  C      -1.058478      1.179593      6.510758
  C      -1.819062     -0.142828      6.605433
  C      -1.275567      3.512204      5.832863
  C      -2.229457      4.552937      5.279767
  N      -3.267051      3.823398      4.578821
  H      -1.140094     -0.983433      6.370266
  H      -2.227858     -0.322210      7.623379
  H      -0.380092      1.167317      5.647904
  H      -0.472980      1.380480      7.417211
  H      -2.680569      5.168000      6.073338
  H      -1.697786      5.241029      4.603861
  H      -0.685354      3.894005      6.676781
  H      -0.589052      3.184361      5.043325
  H      -4.862713      2.859841      8.168583
  H      -4.310371      4.021419      6.955032
  H      -2.888727      1.565244      8.056258
  H      -2.321863      3.245643      8.152858
  C      -5.361698      4.275926     -0.653239
  C      -4.812578      3.324785      0.381242
  O      -3.702759      3.450939      0.856464
  C      -5.644415      2.177475      0.796925
  C      -6.887317      1.910271      0.221755
  C      -7.622807      0.800083      0.631265
  C      -7.121466     -0.042347      1.623473
  F      -7.891709     -1.095063      2.005374
  C      -5.887872      0.197643      2.247048
  C      -5.354778     -0.712472      3.307381
  O      -5.691927     -1.894414      3.461037
  N      -4.370446     -0.123566      4.111559
  C      -3.670980     -0.824845      5.026117
  C      -5.166129      1.313103      1.794997
  C      -6.846443     10.755075     -1.099563
  C      -6.765971      9.324809     -0.571076
  O      -7.263259      8.368907     -1.189381
  C      -6.083196      9.111701      0.733454
  C      -5.495342     10.159325      1.463592
  C      -4.878077      9.900460      2.677988
  C      -4.831821      8.592800      3.155188
  F      -4.241303      8.406179      4.351506
  C      -5.395306      7.514636      2.456868
  C      -5.371235      6.073010      2.880675
  O      -6.235582      5.325867      2.450561
  N      -4.307890      5.711662      3.675279
  C      -4.223545      4.407117      3.890016
  C      -6.031164      7.815029      1.252758
  C     -12.954668     -1.293963      2.103263
  C     -11.936692     -1.266278      3.222073
  O     -11.883660     -2.186501      4.035523
  C     -10.998131     -0.111106      3.309635
  C     -11.077290      0.988599      2.421359
  C     -10.183225      2.050006      2.536431
  C      -9.194927      1.995348      3.529246
  F      -8.357353      3.060770      3.605289
  C      -9.083011      0.927705      4.429008
  C      -8.072123      0.866451      5.545185
  O      -8.393639      0.326205      6.640008
  N      -6.837129      1.370545      5.240627
  C      -6.138971      1.856101      6.248893
  C     -10.014409     -0.107763      4.306852
  H      -6.363734      4.657335     -0.371347
  H      -4.679155      5.109371     -0.742793
  H      -5.454347      3.767584     -1.622023
  H      -7.296870      2.570821     -0.546367
  H      -8.603119      0.579138      0.214511
  H      -3.753107     -1.890838      5.180031
  H      -4.157873      1.509556      2.168522
  H      -7.362801     11.425904     -0.372320
  H      -5.832815     11.176941     -1.269086
  H      -7.394134     10.745174     -2.040756
  H      -5.524284     11.182513      1.093271
  H      -4.430684     10.695873      3.271970
  H      -4.985238      3.720546      3.471175
  H      -6.495802      6.998969      0.701154
  H     -13.546788     -2.221716      2.168163
  H     -12.458810     -1.251592      1.120814
  H     -13.613224     -0.434378      2.166214
  H     -11.838534      1.021924      1.648219
  H     -10.227457      2.916624      1.872348
  H      -6.649897      2.073752      7.209127
  H      -9.967735     -0.929020      4.997588
  N      -2.003365      1.570083      3.457482
  N      -1.004878      1.682789      2.769323
  H      -0.734694      0.826629      2.245979
89
Coordinates from ORCA-job orca E -6724.213342359983
  N      -2.863081     -0.018083      5.644954
  Mo     -3.375002      1.717021      4.582731
  N      -4.841773      2.143582      6.141551
  C      -4.281314      2.974256      7.199434
  C      -2.850843      2.545108      7.494358
  N      -2.028037      2.303479      6.250298
  C      -1.049875      1.194694      6.506162
  C      -1.804929     -0.133100      6.611521
  C      -1.276339      3.525204      5.799084
  C      -2.236538      4.556196      5.229898
  N      -3.270258      3.810680      4.534156
  H      -1.123898     -0.970698      6.388412
  H      -2.215478     -0.299230      7.623888
  H      -0.369687      1.170599      5.645517
  H      -0.466644      1.413301      7.414980
  H      -2.691050      5.180210      6.016674
  H      -1.708897      5.240107      4.546296
  H      -0.688958      3.922516      6.641741
  H      -0.586454      3.189650      5.014572
  H      -4.862955      2.886362      8.133363
  H      -4.314747      4.035419      6.903370
  H      -2.882866      1.596538      8.042582
  H      -2.325357      3.282933      8.119683
  C      -5.267917      4.232560     -0.616211
  C      -4.762551      3.280221      0.427030
  O      -3.649924      3.418696      0.921127
  C      -5.630604      2.125753      0.838286
  C      -6.877311      1.855398      0.249940
  C      -7.609222      0.743384      0.640436
  C      -7.100320     -0.098106      1.628590
  F      -7.844986     -1.152191      1.986105
  C      -5.870148      0.145084      2.264059
  C      -5.320536     -0.756960      3.320716
  O      -5.647803     -1.929686      3.464901
  N      -4.351246     -0.164922      4.114778
  C      -3.653466     -0.855352      5.038068
  C      -5.159968      1.261906      1.833745
  C      -6.845389     10.833474     -1.069436
  C      -6.701491      9.403235     -0.598376
  O      -7.082907      8.475369     -1.297192
  C      -6.084591      9.150236      0.736292
  C      -5.580073     10.180376      1.543769
  C      -5.009077      9.886644      2.774939
  C      -4.930795      8.561956      3.196020
  F      -4.393075      8.341858      4.411503
  C      -5.420798      7.500248      2.423775
  C      -5.375465      6.042577      2.793088
  O      -6.224309      5.279782      2.304880
  N      -4.317192      5.685371      3.608732
  C      -4.229221      4.384607      3.837302
  C      -6.006015      7.834630      1.200590
  C     -13.019941     -1.251578      2.155191
  C     -11.992795     -1.229647      3.268386
  O     -11.950325     -2.134781      4.097403
  C     -11.033242     -0.082893      3.323969
  C     -11.085718      0.997748      2.417025
  C     -10.167933      2.041584      2.514379
  C      -9.182297      1.991214      3.504696
  F      -8.316136      3.025400      3.564931
  C      -9.097588      0.948025      4.418851
  C      -8.085043      0.886746      5.537317
  O      -8.411858      0.378398      6.625184
  N      -6.839508      1.367037      5.218826
  C      -6.135284      1.859451      6.219984
  C     -10.050271     -0.075368      4.318246
  H      -6.263645      4.620951     -0.341763
  H      -4.557089      5.070154     -0.701741
  H      -5.357599      3.714749     -1.594786
  H      -7.282767      2.514466     -0.519482
  H      -8.585328      0.519896      0.207046
  H      -3.736864     -1.931903      5.208381
  H      -4.152066      1.459028      2.219865
  H      -7.446906     11.418144     -0.360230
  H      -5.861852     11.319922     -1.139887
  H      -7.327290     10.843957     -2.051764
  H      -5.631678     11.217657      1.217458
  H      -4.623031     10.668265      3.425755
  H      -4.986379      3.686959      3.423555
  H      -6.410566      7.031318      0.589238
  H     -13.622407     -2.158754      2.247532
  H     -12.526592     -1.234028      1.170361
  H     -13.681225     -0.368090      2.204749
  H     -11.848909      1.033102      1.636515
  H     -10.192425      2.898132      1.831624
  H      -6.645062      2.094784      7.173928
  H     -10.017708     -0.899883      5.036821
  N      -1.982173      1.545144      3.437525
  N      -0.972355      1.661229      2.752604
  H      -0.702769      0.809259      2.229673
89
Coordinates from ORCA-job orca E -6724.213380291209
  N      -2.873913     -0.017916      5.660721
  Mo     -3.377377      1.701108      4.567730
  N      -4.843297      2.161554      6.115983
  C      -4.280645      3.010327      7.158499
  C      -2.852538      2.580102      7.463877
  N      -2.029321      2.309472      6.225762
  C      -1.058146      1.199844      6.503652
  C      -1.819845     -0.121147      6.631205
  C      -1.269783      3.517339      5.751939
  C      -2.222839      4.544188      5.163172
  N      -3.264555      3.794400      4.483431
  H      -1.143772     -0.966367      6.425302
  H      -2.233883     -0.265676      7.643675
  H      -0.376418      1.155937      5.645478
  H      -0.475887      1.431800      7.409202
  H      -2.671221      5.187824      5.938088
  H      -1.690281      5.210035      4.465968
  H      -0.680369      3.926725      6.587381
  H      -0.581451      3.162340      4.974629
  H      -4.864181      2.943372      8.092937
  H      -4.308615      4.065840      6.841560
  H      -2.889663      1.642707      8.030811
  H      -2.324302      3.327863      8.075291
  C      -5.384688      4.297673     -0.471615
  C      -4.859680      3.340725      0.564374
  O      -3.769303      3.513880      1.100596
  C      -5.686687      2.143579      0.921370
  C      -6.906872      1.841833      0.296693
  C      -7.607158      0.691158      0.640987
  C      -7.096086     -0.156082      1.621498
  F      -7.810836     -1.247872      1.934347
  C      -5.889843      0.116381      2.289705
  C      -5.336329     -0.785424      3.342177
  O      -5.658264     -1.962316      3.485496
  N      -4.364150     -0.184211      4.130360
  C      -3.668781     -0.863320      5.066063
  C      -5.206844      1.270032      1.902207
  C      -6.767965     10.914616     -1.054399
  C      -6.642394      9.471656     -0.612067
  O      -7.025846      8.556840     -1.335614
  C      -6.038899      9.190160      0.725298
  C      -5.538339     10.204431      1.559041
  C      -4.980041      9.885063      2.790955
  C      -4.908553      8.550505      3.185773
  F      -4.381331      8.304642      4.402523
  C      -5.392587      7.503569      2.385631
  C      -5.347250      6.037859      2.725833
  O      -6.200771      5.286234      2.232730
  N      -4.295014      5.668847      3.543624
  C      -4.222590      4.369000      3.784311
  C      -5.967679      7.863649      1.163645
  C     -12.991337     -1.331765      2.164367
  C     -11.966205     -1.280950      3.278213
  O     -11.916071     -2.170829      4.122735
  C     -11.017910     -0.126757      3.316323
  C     -11.077779      0.931021      2.387258
  C     -10.173140      1.983988      2.461957
  C      -9.191338      1.967128      3.454463
  F      -8.341564      3.015407      3.491804
  C      -9.095260      0.938321      4.397993
  C      -8.090742      0.910004      5.523032
  O      -8.429207      0.440126      6.622440
  N      -6.841080      1.377361      5.201164
  C      -6.138691      1.885662      6.195444
  C     -10.038347     -0.091663      4.315138
  H      -6.399380      4.634609     -0.215451
  H      -4.715343      5.162236     -0.526901
  H      -5.430512      3.803955     -1.456007
  H      -7.317360      2.506191     -0.464219
  H      -8.561101      0.442442      0.177886
  H      -3.758431     -1.939217      5.254252
  H      -4.214105      1.495813      2.318302
  H      -7.372512     11.492585     -0.338052
  H      -5.778071     11.394379     -1.104871
  H      -7.239180     10.948103     -2.041648
  H      -5.584561     11.249627      1.252907
  H      -4.598306     10.654341      3.462512
  H      -4.994710      3.678040      3.388262
  H      -6.369224      7.072565      0.530870
  H     -13.588511     -2.244042      2.270903
  H     -12.498233     -1.326322      1.180222
  H     -13.655418     -0.455372      2.198797
  H     -11.837309      0.940637      1.606458
  H     -10.205816      2.821512      1.763811
  H      -6.650902      2.141671      7.142643
  H     -10.001362     -0.896130      5.049506
  N      -1.984864      1.502336      3.426265
  N      -0.972835      1.598662      2.740688
  H      -0.720210      0.738230      2.222749
89
Coordinates from ORCA-job orca E -6724.211322214953
  N      -2.906458     -0.014834      5.631549
  Mo     -3.432724      1.715579      4.562655
  N      -4.871329      2.158925      6.137604
  C      -4.292852      3.001572      7.178033
  C      -2.859213      2.569982      7.457534
  N      -2.056695      2.307520      6.203385
  C      -1.083192      1.193580      6.456423
  C      -1.842102     -0.126900      6.583576
  C      -1.304848      3.518244      5.725446
  C      -2.266979      4.552757      5.162939
  N      -3.328946      3.812662      4.501682
  H      -1.173607     -0.970827      6.361695
  H      -2.241441     -0.275946      7.594747
  H      -0.415516      1.154268      5.588593
  H      -0.487466      1.418595      7.354510
  H      -2.695331      5.194527      5.952333
  H      -1.746612      5.220809      4.459576
  H      -0.699538      3.920868      6.553742
  H      -0.630943      3.167382      4.933508
  H      -4.861186      2.927375      8.121124
  H      -4.326933      4.060010      6.868476
  H      -2.885267      1.628464      8.018590
  H      -2.321678      3.315062      8.065861
  C      -5.089066      4.229043     -0.611170
  C      -4.613262      3.250720      0.447949
  O      -3.484086      3.318737      0.949560
  C      -5.536101      2.145954      0.851161
  C      -6.775939      1.921858      0.237471
  C      -7.559880      0.822003      0.596879
  C      -7.120177     -0.046331      1.587678
  F      -7.908999     -1.089839      1.907815
  C      -5.902235      0.161615      2.257389
  C      -5.407237     -0.756215      3.320299
  O      -5.774501     -1.926215      3.460781
  N      -4.425621     -0.168435      4.115116
  C      -3.716937     -0.860790      5.038928
  C      -5.128723      1.260691      1.848519
  C      -6.713573     10.918825     -1.080848
  C      -6.642136      9.480736     -0.605386
  O      -7.053592      8.555417     -1.317224
  C      -6.052018      9.216994      0.748740
  C      -5.526694     10.243103      1.562384
  C      -4.979660      9.942065      2.808623
  C      -4.942025      8.613020      3.237644
  F      -4.422048      8.384772      4.465892
  C      -5.450860      7.554728      2.457621
  C      -5.436534      6.094663      2.830225
  O      -6.316016      5.356105      2.365751
  N      -4.365149      5.709679      3.614404
  C      -4.306165      4.406756      3.842999
  C      -6.015648      7.896667      1.221454
  C     -12.991591     -1.431025      2.252832
  C     -11.948968     -1.365018      3.347828
  O     -11.857478     -2.261917      4.179790
  C     -11.035766     -0.189576      3.387533
  C     -11.142544      0.863445      2.470802
  C     -10.277646      1.938051      2.531084
  C      -9.283774      1.953358      3.499972
  F      -8.479500      3.033850      3.519090
  C      -9.129776      0.908162      4.454370
  C      -8.118431      0.901964      5.565818
  O      -8.449045      0.441660      6.660096
  N      -6.874606      1.379498      5.237708
  C      -6.164700      1.880066      6.229957
  C     -10.042440     -0.138058      4.375837
  H      -6.039156      4.681110     -0.328935
  H      -4.347442      5.004554     -0.746585
  H      -5.237036      3.719825     -1.556844
  H      -7.129480      2.596955     -0.537919
  H      -8.520768      0.628473      0.130978
  H      -3.807754     -1.949683      5.216563
  H      -4.109174      1.417887      2.252776
  H      -7.304177     11.537339     -0.381270
  H      -5.705831     11.364128     -1.132805
  H      -7.175627     10.942678     -2.075380
  H      -5.545448     11.284609      1.228661
  H      -4.579992     10.722863      3.465464
  H      -5.106027      3.737085      3.471517
  H      -6.432989      7.094305      0.601122
  H     -13.566303     -2.364100      2.355988
  H     -12.519031     -1.396766      1.261587
  H     -13.670217     -0.576517      2.313501
  H     -11.912207      0.851316      1.706139
  H     -10.351735      2.768233      1.844647
  H      -6.667293      2.125478      7.184164
  H      -9.970250     -0.938904      5.102765
  N      -2.059453      1.528702      3.393557
  N      -1.055958      1.629977      2.690924
  H      -0.838658      0.778681      2.142483
89
Coordinates from ORCA-job orca E -6724.214247796980
  N      -2.873334     -0.006517      5.647351
  Mo     -3.388228      1.722993      4.574730
  N      -4.851555      2.160205      6.130514
  C      -4.290134      3.001689      7.180240
  C      -2.859148      2.575448      7.478093
  N      -2.038231      2.318763      6.235264
  C      -1.063313      1.209269      6.500733
  C      -1.819695     -0.115421      6.615930
  C      -1.283936      3.532849      5.769029
  C      -2.241263      4.563269      5.192629
  N      -3.290199      3.819090      4.516431
  H      -1.142054     -0.956378      6.402117
  H      -2.233043     -0.269434      7.625699
  H      -0.382956      1.175233      5.641381
  H      -0.480577      1.435298      7.407794
  H      -2.683387      5.202493      5.975146
  H      -1.713333      5.233616      4.496433
  H      -0.692450      3.937038      6.606030
  H      -0.597232      3.185872      4.986647
  H      -4.871001      2.923158      8.115371
  H      -4.323831      4.060024      6.872885
  H      -2.889717      1.633037      8.037072
  H      -2.333066      3.320825      8.094687
  C      -5.386058      4.223513     -0.625822
  C      -4.835342      3.269775      0.405565
  O      -3.699236      3.398828      0.861093
  C      -5.692839      2.124334      0.849992
  C      -6.947034      1.845863      0.285906
  C      -7.666069      0.723229      0.684463
  C      -7.142493     -0.116398      1.662235
  F      -7.873137     -1.183646      2.023182
  C      -5.906987      0.140424      2.281660
  C      -5.340214     -0.761496      3.327108
  O      -5.677777     -1.932184      3.483557
  N      -4.368326     -0.163067      4.117453
  C      -3.667713     -0.850860      5.044726
  C      -5.204656      1.264494      1.838009
  C      -6.663149     10.914876     -1.081964
  C      -6.574546      9.479595     -0.609884
  O      -6.963392      8.558062     -1.324922
  C      -6.000127      9.212831      0.744775
  C      -5.497724     10.234870      1.570004
  C      -4.964624      9.929593      2.817967
  C      -4.919560      8.600700      3.237020
  F      -4.416029      8.367565      4.467810
  C      -5.407402      7.546821      2.446625
  C      -5.387776      6.086474      2.811988
  O      -6.251555      5.341123      2.325610
  N      -4.326349      5.708569      3.614037
  C      -4.259745      4.406282      3.842589
  C      -5.957046      7.892595      1.207940
  C     -12.958412     -1.394651      2.162353
  C     -11.918057     -1.348564      3.262162
  O     -11.832287     -2.260587      4.080076
  C     -11.002030     -0.170886      3.323298
  C     -11.101286      0.906496      2.425320
  C     -10.225905      1.980771      2.517190
  C      -9.233614      1.966751      3.494390
  F      -8.411659      3.034753      3.547516
  C      -9.097996      0.914882      4.415315
  C      -8.086931      0.889597      5.531170
  O      -8.412608      0.401312      6.622098
  N      -6.846332      1.378917      5.208833
  C      -6.145078      1.878178      6.208509
  C     -10.013145     -0.135397      4.314262
  H      -6.352113      4.633418     -0.303271
  H      -4.673840      5.041060     -0.774910
  H      -5.543935      3.701288     -1.581636
  H      -7.364458      2.500853     -0.478112
  H      -8.641433      0.487073      0.260020
  H      -3.754736     -1.932023      5.221494
  H      -4.183856      1.465022      2.198216
  H      -7.268933     11.518453     -0.389151
  H      -5.663599     11.373862     -1.121541
  H      -7.114736     10.937106     -2.079855
  H      -5.522381     11.275331      1.244565
  H      -4.582539     10.705605      3.482820
  H      -5.045791      3.727963      3.455754
  H      -6.358602      7.095152      0.580816
  H     -13.530078     -2.324792      2.250524
  H     -12.481691     -1.347208      1.171841
  H     -13.643998     -0.536555      2.233397
  H     -11.870948      0.915442      1.652606
  H     -10.291571      2.835276      1.844284
  H      -6.656601      2.119008      7.159640
  H      -9.946393     -0.956285      5.029108
  N      -1.996663      1.542607      3.427764
  N      -0.984481      1.647232      2.741652
  H      -0.746702      0.797042      2.200603
89
Coordinates from ORCA-job orca E -6724.213569343175
  N      -2.941537     -0.006048      5.644154
  Mo     -3.427825      1.715515      4.547705
  N      -4.884052      2.195404      6.099266
  C      -4.309680      3.050649      7.130019
  C      -2.884851      2.609243      7.435020
  N      -2.068666      2.316169      6.197411
  C      -1.111846      1.195603      6.482511
  C      -1.891019     -0.115182      6.618854
  C      -1.295181      3.509496      5.709013
  C      -2.236877      4.545274      5.116747
  N      -3.302387      3.808333      4.458693
  H      -1.224575     -0.970737      6.421159
  H      -2.309998     -0.246587      7.632751
  H      -0.430932      1.137130      5.624165
  H      -0.525985      1.426614      7.386288
  H      -2.664712      5.206264      5.888389
  H      -1.699604      5.193412      4.406326
  H      -0.696183      3.918240      6.537888
  H      -0.615098      3.138645      4.931941
  H      -4.890392      2.998873      8.067183
  H      -4.328907      4.102596      6.801596
  H      -2.929225      1.678671      8.012578
  H      -2.347130      3.358294      8.036077
  C      -5.182627      4.286805     -0.548996
  C      -4.717759      3.326776      0.509459
  O      -3.649594      3.486721      1.088480
  C      -5.576052      2.141877      0.834377
  C      -6.760388      1.841118      0.141552
  C      -7.484093      0.697674      0.453114
  C      -7.033966     -0.144345      1.468189
  F      -7.768177     -1.231617      1.742427
  C      -5.871269      0.131105      2.209372
  C      -5.387881     -0.756951      3.307136
  O      -5.706620     -1.934477      3.437851
  N      -4.426855     -0.161989      4.110962
  C      -3.744562     -0.844366      5.053050
  C      -5.161392      1.276179      1.852277
  C      -6.675084     11.014428     -1.012908
  C      -6.586756      9.570074     -0.571363
  O      -6.986301      8.667771     -1.297721
  C      -6.001722      9.270054      0.767875
  C      -5.489858     10.269126      1.611036
  C      -4.947766      9.932161      2.844643
  C      -4.903468      8.594649      3.230325
  F      -4.391800      8.329072      4.449015
  C      -5.400500      7.562997      2.421459
  C      -5.381608      6.095621      2.755550
  O      -6.265311      5.365068      2.283522
  N      -4.318755      5.703584      3.548978
  C      -4.268868      4.402350      3.786449
  C      -5.959078      7.940225      1.198304
  C     -13.054953     -1.503588      2.370432
  C     -12.019793     -1.387772      3.470975
  O     -11.960718     -2.229467      4.363711
  C     -11.073461     -0.230801      3.436429
  C     -11.135386      0.768738      2.445722
  C     -10.226472      1.824852      2.453600
  C      -9.242993      1.867289      3.444123
  F      -8.379536      2.905225      3.413249
  C      -9.146976      0.899847      4.446481
  C      -8.139360      0.942065      5.568056
  O      -8.472596      0.530456      6.694151
  N      -6.893516      1.399437      5.215551
  C      -6.179893      1.927590      6.192106
  C     -10.089594     -0.134115      4.427966
  H      -6.193962      4.659734     -0.320241
  H      -4.481984      5.132484     -0.596977
  H      -5.220140      3.780565     -1.532804
  H      -7.123686      2.501935     -0.646953
  H      -8.411885      0.449866     -0.063276
  H      -3.844645     -1.916507      5.242674
  H      -4.195637      1.502212      2.323957
  H      -7.270935     11.604602     -0.302133
  H      -5.674715     11.470354     -1.053907
  H      -7.136603     11.059584     -2.003803
  H      -5.514099     11.315725      1.311476
  H      -4.558596     10.689014      3.523143
  H      -5.069585      3.731806      3.414704
  H      -6.368854      7.162197      0.558023
  H     -13.647981     -2.407760      2.534753
  H     -12.571562     -1.554715      1.382079
  H     -13.721738     -0.625516      2.361005
  H     -11.896401      0.729161      1.666114
  H     -10.254885      2.617425      1.700286
  H      -6.682353      2.200280      7.139975
  H     -10.049273     -0.894026      5.211376
  N      -2.040392      1.501417      3.402396
  N      -1.028119      1.580106      2.715051
  H      -0.805960      0.721425      2.180427
89
Coordinates from ORCA-job orca E -6724.214823011771
  N      -2.924221      0.002727      5.652895
  Mo     -3.415921      1.719727      4.550050
  N      -4.876218      2.199667      6.096361
  C      -4.306734      3.059198      7.127010
  C      -2.880768      2.623834      7.435934
  N      -2.061517      2.329215      6.200411
  C      -1.102228      1.212247      6.490938
  C      -1.876979     -0.099890      6.629732
  C      -1.290771      3.522710      5.708773
  C      -2.233963      4.554269      5.111136
  N      -3.300001      3.813734      4.457067
  H      -1.208948     -0.954033      6.437113
  H      -2.297900     -0.227601      7.640838
  H      -0.419806      1.152299      5.634495
  H      -0.519108      1.448428      7.395064
  H      -2.661946      5.219366      5.879731
  H      -1.697329      5.199212      4.397663
  H      -0.694197      3.936435      6.537310
  H      -0.608243      3.150492      4.934453
  H      -4.889217      3.007797      8.062998
  H      -4.328693      4.110436      6.795607
  H      -2.922330      1.694981      8.016536
  H      -2.346906      3.377194      8.035660
  C      -5.344759      4.248501     -0.581455
  C      -4.821388      3.293482      0.460002
  O      -3.713885      3.443749      0.971573
  C      -5.671817      2.123217      0.848418
  C      -6.891616      1.823654      0.221740
  C      -7.606075      0.685218      0.579086
  C      -7.112886     -0.150350      1.576945
  F      -7.838997     -1.232791      1.896654
  C      -5.912046      0.125088      2.254572
  C      -5.378093     -0.765902      3.325540
  O      -5.715377     -1.936397      3.483499
  N      -4.412155     -0.163149      4.119473
  C      -3.725324     -0.842126      5.062805
  C      -5.212723      1.264728      1.851425
  C      -6.558215     11.045838     -1.027709
  C      -6.487119      9.598600     -0.590682
  O      -6.867162      8.698560     -1.335584
  C      -5.940919      9.292961      0.766310
  C      -5.453215     10.290081      1.628913
  C      -4.946752      9.948999      2.878127
  C      -4.912913      8.609079      3.260196
  F      -4.436478      8.339300      4.493913
  C      -5.386273      7.579065      2.431832
  C      -5.375774      6.109963      2.761566
  O      -6.243114      5.380061      2.259186
  N      -4.316564      5.711812      3.556667
  C      -4.270259      4.409636      3.790656
  C      -5.910387      7.960365      1.193231
  C     -12.973774     -1.555634      2.294522
  C     -11.930926     -1.448136      3.387911
  O     -11.834528     -2.320166      4.247271
  C     -11.024125     -0.261412      3.389396
  C     -11.130121      0.768355      2.437685
  C     -10.260953      1.852584      2.475009
  C      -9.268674      1.894058      3.452649
  F      -8.450305      2.966890      3.451944
  C      -9.128555      0.893091      4.425859
  C      -8.120017      0.931745      5.544454
  O      -8.446038      0.493801      6.658438
  N      -6.878790      1.405429      5.199589
  C      -6.171497      1.929085      6.183200
  C     -10.036334     -0.167576      4.377877
  H      -6.330269      4.638047     -0.291856
  H      -4.640987      5.079781     -0.692908
  H      -5.456758      3.733968     -1.548719
  H      -7.287270      2.477771     -0.555051
  H      -8.555777      0.433914      0.108029
  H      -3.824590     -1.917674      5.256814
  H      -4.215943      1.485499      2.263188
  H      -7.174417     11.635355     -0.332084
  H      -5.555469     11.499671     -1.035547
  H      -6.989233     11.095982     -2.033109
  H      -5.469101     11.339001      1.332241
  H      -4.577520     10.704988      3.571809
  H      -5.075549      3.743287      3.423656
  H      -6.301960      7.183288      0.536818
  H     -13.537244     -2.485015      2.429468
  H     -12.500583     -1.552479      1.300879
  H     -13.665972     -0.700507      2.326364
  H     -11.898682      0.731907      1.665745
  H     -10.330835      2.671415      1.758622
  H      -6.679239      2.198158      7.128884
  H      -9.964772     -0.950067      5.134032
  N      -2.025695      1.505879      3.407314
  N      -1.011066      1.584186      2.721650
  H      -0.794210      0.726532      2.183331
89
Coordinates from ORCA-job orca E -6724.214966300116
  N      -2.966021      0.006503      5.667372
  Mo     -3.434485      1.714239      4.539713
  N      -4.887424      2.236404      6.078377
  C      -4.307095      3.106464      7.094296
  C      -2.886379      2.657871      7.410230
  N      -2.071462      2.329820      6.179777
  C      -1.128731      1.203577      6.489012
  C      -1.922474     -0.094854      6.648020
  C      -1.283559      3.502978      5.666964
  C      -2.211562      4.538513      5.052445
  N      -3.294651      3.805315      4.417526
  H      -1.266692     -0.961738      6.471434
  H      -2.347334     -0.199070      7.659900
  H      -0.446926      1.119757      5.634176
  H      -0.542645      1.445905      7.389620
  H      -2.624415      5.226324      5.809370
  H      -1.666353      5.159949      4.324778
  H      -0.680363      3.922307      6.487960
  H      -0.606790      3.107547      4.899114
  H      -4.889945      3.078269      8.031005
  H      -4.315618      4.151970      6.744618
  H      -2.939526      1.740327      8.007660
  H      -2.342413      3.414939      7.996119
  C      -5.312340      4.238449     -0.573908
  C      -4.803442      3.271648      0.463879
  O      -3.685762      3.391314      0.962213
  C      -5.681618      2.126011      0.865345
  C      -6.912566      1.852254      0.248277
  C      -7.651604      0.732655      0.616197
  C      -7.172303     -0.109538      1.615323
  F      -7.924630     -1.169541      1.948518
  C      -5.959685      0.140109      2.282284
  C      -5.437039     -0.754676      3.355171
  O      -5.794663     -1.917620      3.525133
  N      -4.458130     -0.159473      4.138430
  C      -3.778943     -0.836011      5.089661
  C      -5.237125      1.261678      1.869171
  C      -6.536308     11.115912     -0.985803
  C      -6.463612      9.662150     -0.571594
  O      -6.846546      8.774088     -1.329404
  C      -5.915501      9.335066      0.779796
  C      -5.427565     10.318611      1.657967
  C      -4.920601      9.958077      2.901786
  C      -4.886902      8.612219      3.262547
  F      -4.411580      8.321829      4.492395
  C      -5.360333      7.595420      2.418096
  C      -5.350883      6.121929      2.727909
  O      -6.234484      5.402880      2.238079
  N      -4.290919      5.712899      3.516136
  C      -4.264392      4.411986      3.758808
  C      -5.884808      7.995593      1.185646
  C     -12.909402     -1.673643      2.301506
  C     -11.870736     -1.532433      3.395018
  O     -11.756570     -2.393266      4.263333
  C     -10.992920     -0.324323      3.387867
  C     -11.119202      0.691679      2.424744
  C     -10.276260      1.796536      2.453122
  C      -9.289028      1.871951      3.433337
  F      -8.495088      2.963147      3.424017
  C      -9.131055      0.886362      4.420635
  C      -8.128957      0.960603      5.542915
  O      -8.459529      0.551951      6.666308
  N      -6.890439      1.437176      5.192691
  C      -6.184298      1.977205      6.168933
  C     -10.013026     -0.195551      4.380524
  H      -6.277732      4.662628     -0.267092
  H      -4.583222      5.044577     -0.703793
  H      -5.460694      3.723852     -1.535687
  H      -7.296996      2.511133     -0.529937
  H      -8.608785      0.500093      0.151097
  H      -3.894741     -1.907372      5.299613
  H      -4.230327      1.460364      2.270260
  H      -7.150935     11.694265     -0.279654
  H      -5.533890     11.570405     -0.989032
  H      -6.969889     11.181324     -1.989335
  H      -5.443987     11.372242      1.378024
  H      -4.551738     10.703294      3.607454
  H      -5.086260      3.758273      3.408254
  H      -6.277130      7.229051      0.516754
  H     -13.452077     -2.614238      2.444666
  H     -12.435321     -1.669113      1.308351
  H     -13.620363     -0.833840      2.324797
  H     -11.883582      0.628506      1.650762
  H     -10.364454      2.606853      1.729432
  H      -6.691954      2.264485      7.109132
  H      -9.926833     -0.967171      5.146306
  N      -2.048767      1.464849      3.398416
  N      -1.033339      1.516694      2.711000
  H      -0.837336      0.650906      2.177763
89
Coordinates from ORCA-job orca E -6724.215213258383
  N      -3.003167      0.013613      5.661934
  Mo     -3.453254      1.716646      4.519438
  N      -4.905941      2.262561      6.051196
  C      -4.321089      3.142789      7.055815
  C      -2.904499      2.687280      7.380605
  N      -2.089955      2.335026      6.156412
  C      -1.160442      1.202558      6.482479
  C      -1.968657     -0.085589      6.652261
  C      -1.289483      3.493162      5.629678
  C      -2.205747      4.531154      5.001391
  N      -3.305165      3.805944      4.384231
  H      -1.320599     -0.961439      6.492653
  H      -2.402815     -0.171605      7.661840
  H      -0.475981      1.101527      5.631751
  H      -0.575789      1.449096      7.382877
  H      -2.604168      5.238404      5.748081
  H      -1.653999      5.132145      4.261583
  H      -0.683437      3.917119      6.446257
  H      -0.614899      3.081731      4.868410
  H      -4.905960      3.131923      7.991540
  H      -4.320616      4.182989      6.690871
  H      -2.965479      1.778950      7.991161
  H      -2.355913      3.448503      7.956637
  C      -5.293372      4.258952     -0.581398
  C      -4.794742      3.287366      0.456810
  O      -3.681695      3.402952      0.967015
  C      -5.680957      2.145149      0.851206
  C      -6.904785      1.872870      0.219982
  C      -7.648687      0.753452      0.578473
  C      -7.182300     -0.089685      1.582964
  F      -7.939430     -1.149977      1.905132
  C      -5.977831      0.158558      2.264985
  C      -5.467046     -0.739953      3.341090
  O      -5.835018     -1.899127      3.512828
  N      -4.488234     -0.150593      4.127666
  C      -3.819749     -0.826791      5.087535
  C      -5.250158      1.280206      1.860109
  C      -6.412882     11.176695     -0.979269
  C      -6.353495      9.719656     -0.574483
  O      -6.711487      8.837829     -1.352052
  C      -5.850073      9.381063      0.791460
  C      -5.393776     10.357179      1.694648
  C      -4.930357      9.986585      2.952767
  C      -4.908776      8.637822      3.302740
  F      -4.479248      8.335381      4.546962
  C      -5.351800      7.628467      2.433532
  C      -5.356671      6.153672      2.736018
  O      -6.227110      5.440780      2.215156
  N      -4.294227      5.730175      3.512414
  C      -4.281419      4.427796      3.747229
  C      -5.832612      8.037920      1.186594
  C     -12.893559     -1.808917      2.385878
  C     -11.842196     -1.637534      3.462792
  O     -11.697258     -2.489014      4.335892
  C     -10.991648     -0.410464      3.434521
  C     -11.149435      0.591352      2.461615
  C     -10.330176      1.714398      2.469213
  C      -9.335952      1.822470      3.438570
  F      -8.563754      2.929361      3.410610
  C      -9.148044      0.852901      4.435486
  C      -8.139012      0.962028      5.548039
  O      -8.462425      0.583510      6.684064
  N      -6.909973      1.448652      5.181247
  C      -6.202097      2.005121      6.148068
  C     -10.005757     -0.248689      4.416228
  H      -6.252036      4.694836     -0.269358
  H      -4.555019      5.056138     -0.714109
  H      -5.452248      3.746601     -1.542790
  H      -7.278892      2.531935     -0.562944
  H      -8.599891      0.520311      0.100911
  H      -3.946656     -1.895442      5.305259
  H      -4.243389      1.475415      2.264935
  H      -7.050609     11.749561     -0.289245
  H      -5.411164     11.631716     -0.946157
  H      -6.813456     11.249504     -1.996023
  H      -5.401609     11.413183      1.423560
  H      -4.587829     10.726135      3.677480
  H      -5.118557      3.789049      3.409619
  H      -6.201222      7.277204      0.497081
  H     -13.414572     -2.759092      2.544382
  H     -12.434638     -1.802691      1.385754
  H     -13.620850     -0.983173      2.413789
  H     -11.919862      0.502869      1.695114
  H     -10.443085      2.514542      1.737575
  H      -6.707889      2.306602      7.084587
  H      -9.896151     -1.008977      5.190430
  N      -2.067134      1.448713      3.382881
  N      -1.049057      1.483047      2.698311
  H      -0.871914      0.616642      2.159569
89
Coordinates from ORCA-job orca E -6724.215444371576
  N      -3.034490      0.017962      5.679156
  Mo     -3.455266      1.706219      4.503807
  N      -4.915360      2.294120      6.017083
  C      -4.327276      3.192615      7.003576
  C      -2.918246      2.730099      7.349038
  N      -2.099708      2.339682      6.139271
  C      -1.188981      1.202404      6.499308
  C      -2.017095     -0.070460      6.688181
  C      -1.281303      3.474611      5.590948
  C      -2.179927      4.510287      4.932783
  N      -3.297050      3.791556      4.338514
  H      -1.378629     -0.958650      6.561204
  H      -2.468672     -0.124892      7.692428
  H      -0.497232      1.072639      5.658452
  H      -0.610428      1.460665      7.400273
  H      -2.562990      5.247560      5.658063
  H      -1.616685      5.078759      4.176058
  H      -0.675618      3.910519      6.401485
  H      -0.605938      3.037572      4.844979
  H      -4.918793      3.211326      7.934901
  H      -4.312178      4.222881      6.612348
  H      -2.992014      1.837785      7.981300
  H      -2.365934      3.499785      7.909945
  C      -5.275201      4.230887     -0.623682
  C      -4.783393      3.270876      0.428112
  O      -3.676776      3.394880      0.949758
  C      -5.667456      2.126408      0.821552
  C      -6.878731      1.839532      0.173377
  C      -7.617334      0.715611      0.527103
  C      -7.159279     -0.117024      1.544274
  F      -7.908001     -1.187044      1.854912
  C      -5.970634      0.147381      2.247184
  C      -5.473471     -0.744193      3.337009
  O      -5.850549     -1.898819      3.516925
  N      -4.500354     -0.155286      4.130020
  C      -3.852441     -0.823279      5.110595
  C      -5.246341      1.272583      1.844378
  C      -6.383633     11.256487     -0.907135
  C      -6.313771      9.791188     -0.534240
  O      -6.648725      8.923140     -1.337696
  C      -5.827734      9.426850      0.831248
  C      -5.398262     10.386763      1.764444
  C      -4.953041      9.993029      3.022424
  C      -4.924084      8.637179      3.341782
  F      -4.513887      8.307284      4.586035
  C      -5.340690      7.644075      2.442247
  C      -5.338225      6.164292      2.716633
  O      -6.214082      5.459742      2.194284
  N      -4.274614      5.730246      3.485511
  C      -4.279042      4.428075      3.722105
  C      -5.802733      8.075075      1.196005
  C     -12.896089     -1.877476      2.467891
  C     -11.847088     -1.667022      3.540106
  O     -11.698792     -2.490007      4.439768
  C     -10.999011     -0.439900      3.470666
  C     -11.152853      0.523327      2.458807
  C     -10.336133      1.648135      2.428363
  C      -9.349970      1.796472      3.400109
  F      -8.578179      2.903210      3.337224
  C      -9.165008      0.866227      4.432498
  C      -8.163685      1.023933      5.545635
  O      -8.488577      0.670759      6.690186
  N      -6.929341      1.481488      5.163634
  C      -6.212861      2.049035      6.118915
  C     -10.018608     -0.238761      4.450472
  H      -6.229507      4.677795     -0.312108
  H      -4.531725      5.021148     -0.767435
  H      -5.441191      3.708547     -1.578501
  H      -7.245996      2.489979     -0.619967
  H      -8.558721      0.469914      0.035942
  H      -3.994448     -1.886227      5.344769
  H      -4.242977      1.477515      2.254703
  H      -7.038862     11.806612     -0.214604
  H      -5.388050     11.722820     -0.848620
  H      -6.769520     11.347044     -1.928099
  H      -5.413201     11.448491      1.517338
  H      -4.631755     10.719667      3.769551
  H      -5.132812      3.804924      3.402210
  H      -6.150439      7.326553      0.482159
  H     -13.415692     -2.822568      2.657807
  H     -12.435800     -1.904627      1.468813
  H     -13.624157     -1.052082      2.467062
  H     -11.917603      0.403299      1.690073
  H     -10.444668      2.418019      1.664249
  H      -6.716956      2.384393      7.044594
  H      -9.912248     -0.968643      5.253717
  N      -2.062186      1.407141      3.383940
  N      -1.037328      1.414505      2.709119
  H      -0.879671      0.544067      2.170799
89
Coordinates from ORCA-job orca E -6724.215614601511
  N      -3.020722      0.022009      5.711076
  Mo     -3.424355      1.682476      4.490094
  N      -4.906602      2.304486      5.973487
  C      -4.330592      3.232087      6.940553
  C      -2.924861      2.783476      7.314873
  N      -2.092485      2.357239      6.126673
  C      -1.190190      1.228654      6.532498
  C      -2.025345     -0.036360      6.744138
  C      -1.266076      3.473609      5.553947
  C      -2.154738      4.491015      4.852951
  N      -3.279115      3.763458      4.281578
  H      -1.386764     -0.929705      6.660344
  H      -2.499417     -0.056770      7.739377
  H      -0.485416      1.071789      5.707020
  H      -0.625099      1.510832      7.434773
  H      -2.533680      5.259358      5.547249
  H      -1.582205      5.025619      4.078550
  H      -0.670114      3.934192      6.358036
  H      -0.581147      3.013041      4.831486
  H      -4.933103      3.277048      7.863848
  H      -4.312144      4.250157      6.519227
  H      -3.002898      1.911032      7.973651
  H      -2.380479      3.571631      7.857635
  C      -5.236305      4.167212     -0.641700
  C      -4.734516      3.203857      0.401376
  O      -3.619254      3.319606      0.905102
  C      -5.620176      2.065382      0.809876
  C      -6.837246      1.778814      0.171981
  C      -7.576196      0.659449      0.537408
  C      -7.112828     -0.168964      1.555958
  F      -7.863106     -1.234130      1.878249
  C      -5.920347      0.097079      2.251769
  C      -5.426189     -0.784199      3.351561
  O      -5.804899     -1.936129      3.543493
  N      -4.460223     -0.185359      4.144628
  C      -3.829211     -0.832086      5.151059
  C      -5.195964      1.217405      1.836506
  C      -6.444611     11.304165     -0.821701
  C      -6.338437      9.830830     -0.491280
  O      -6.641123      8.978644     -1.323555
  C      -5.861852      9.438815      0.869585
  C      -5.468765     10.381049      1.835926
  C      -5.033241      9.962435      3.089409
  C      -4.979142      8.599304      3.370622
  F      -4.578955      8.239548      4.610104
  C      -5.359708      7.623817      2.437546
  C      -5.332585      6.138490      2.676369
  O      -6.198305      5.433931      2.137799
  N      -4.265815      5.703062      3.441212
  C      -4.272256      4.401235      3.681544
  C      -5.811497      8.077975      1.196378
  C     -12.969784     -1.784454      2.477758
  C     -11.905158     -1.601916      3.539580
  O     -11.771319     -2.427250      4.439374
  C     -11.027745     -0.395794      3.463038
  C     -11.160163      0.566202      2.446480
  C     -10.317132      1.671451      2.409406
  C      -9.327212      1.800418      3.379936
  F      -8.530052      2.889447      3.315277
  C      -9.162088      0.871479      4.415071
  C      -8.151200      1.015146      5.522061
  O      -8.487525      0.707047      6.677216
  N      -6.915583      1.461498      5.131606
  C      -6.203059      2.055507      6.075263
  C     -10.041042     -0.213707      4.440463
  H      -6.172437      4.632710     -0.301335
  H      -4.482929      4.943761     -0.808315
  H      -5.440808      3.646054     -1.589719
  H      -7.208628      2.426332     -0.622033
  H      -8.522530      0.414394      0.055539
  H      -3.978135     -1.888088      5.408932
  H      -4.187586      1.424075      2.235600
  H      -7.122991     11.815137     -0.121487
  H      -5.463464     11.796517     -0.737856
  H      -6.821455     11.414181     -1.844020
  H      -5.504569     11.448679      1.618417
  H      -4.739631     10.674843      3.860995
  H      -5.134464      3.782192      3.380107
  H      -6.131420      7.342948      0.456338
  H     -13.514154     -2.714106      2.674176
  H     -12.520007     -1.826159      1.474358
  H     -13.673621     -0.938326      2.482868
  H     -11.928148      0.461024      1.679001
  H     -10.408186      2.439580      1.641016
  H      -6.713625      2.418195      6.986907
  H      -9.950770     -0.942684      5.246570
  N      -2.015457      1.360368      3.397028
  N      -0.980336      1.347830      2.738244
  H      -0.829296      0.472549      2.205899
89
Coordinates from ORCA-job orca E -6724.215809671781
  N      -3.035085      0.027598      5.739411
  Mo     -3.420794      1.660600      4.474634
  N      -4.904963      2.329993      5.941543
  C      -4.324428      3.280090      6.884856
  C      -2.921168      2.836292      7.272655
  N      -2.090763      2.368048      6.098429
  C      -1.201276      1.242577      6.540544
  C      -2.050577     -0.007598      6.783845
  C      -1.253435      3.458452      5.493833
  C      -2.130727      4.462337      4.757198
  N      -3.271170      3.734303      4.217125
  H      -1.420151     -0.909630      6.736469
  H      -2.535904      0.009408      7.773936
  H      -0.493407      1.052936      5.724162
  H      -0.637629      1.544370      7.437360
  H      -2.495493      5.262975      5.421601
  H      -1.551547      4.957745      3.961723
  H      -0.656033      3.939510      6.284815
  H      -0.569722      2.968225      4.790273
  H      -4.928274      3.353850      7.805442
  H      -4.299954      4.286277      6.436231
  H      -3.002735      1.985333      7.958500
  H      -2.372860      3.638473      7.790544
  C      -5.204700      4.126966     -0.617196
  C      -4.706418      3.151705      0.414650
  O      -3.587008      3.252872      0.910258
  C      -5.606816      2.027274      0.832264
  C      -6.835434      1.760069      0.206057
  C      -7.591058      0.656695      0.583522
  C      -7.131805     -0.176129      1.600842
  F      -7.899800     -1.222217      1.938624
  C      -5.927674      0.070841      2.284015
  C      -5.445682     -0.802676      3.393985
  O      -5.828793     -1.952009      3.593696
  N      -4.469275     -0.203761      4.173321
  C      -3.849976     -0.832514      5.198764
  C      -5.188247      1.176163      1.858927
  C      -6.477213     11.347138     -0.755128
  C      -6.356991      9.869289     -0.452100
  O      -6.651012      9.030899     -1.299277
  C      -5.877356      9.455986      0.900828
  C      -5.487988     10.383184      1.882264
  C      -5.049383      9.945939      3.128025
  C      -4.989462      8.578755      3.385800
  F      -4.584497      8.197449      4.617013
  C      -5.367388      7.617813      2.437505
  C      -5.339268      6.129347      2.656796
  O      -6.193905      5.431114      2.091718
  N      -4.261588      5.681432      3.400540
  C      -4.273869      4.379594      3.640735
  C      -5.821072      8.090037      1.204281
  C     -12.940641     -1.788968      2.440744
  C     -11.881678     -1.602941      3.507636
  O     -11.747674     -2.428869      4.406558
  C     -11.010995     -0.390985      3.438141
  C     -11.139509      0.570015      2.419568
  C     -10.304036      1.681649      2.390147
  C      -9.324443      1.816427      3.371196
  F      -8.537078      2.913563      3.317290
  C      -9.162885      0.888684      4.407953
  C      -8.158773      1.044632      5.521151
  O      -8.497137      0.736225      6.676469
  N      -6.917210      1.470318      5.125307
  C      -6.201503      2.086689      6.052756
  C     -10.035319     -0.202260      4.425823
  H      -6.123764      4.611081     -0.254895
  H      -4.437429      4.888989     -0.793948
  H      -5.439835      3.614044     -1.563074
  H      -7.204168      2.412812     -0.585269
  H      -8.547553      0.429471      0.114155
  H      -4.013489     -1.878698      5.483759
  H      -4.174767      1.372554      2.252379
  H      -7.160295     11.837835     -0.045795
  H      -5.501380     11.847582     -0.662585
  H      -6.855524     11.473071     -1.774856
  H      -5.528306     11.453992      1.682295
  H      -4.757532     10.646738      3.910241
  H      -5.150688      3.768752      3.365693
  H      -6.138674      7.367293      0.452710
  H     -13.481866     -2.721153      2.633717
  H     -12.485718     -1.827840      1.439235
  H     -13.648218     -0.945604      2.443396
  H     -11.898216      0.459601      1.645502
  H     -10.393249      2.448969      1.620078
  H      -6.710111      2.473424      6.955734
  H      -9.947906     -0.931763      5.232421
  N      -2.009321      1.301408      3.396795
  N      -0.970018      1.260361      2.745526
  H      -0.835328      0.378173      2.220240
89
Coordinates from ORCA-job orca E -6724.215977950606
  N      -3.057777      0.040991      5.767295
  Mo     -3.420833      1.652341      4.466898
  N      -4.909430      2.360686      5.913648
  C      -4.328452      3.325375      6.842473
  C      -2.929674      2.882528      7.246463
  N      -2.097320      2.381175      6.087145
  C      -1.221308      1.256629      6.557863
  C      -2.083237      0.019327      6.820606
  C      -1.246230      3.450029      5.464037
  C      -2.108135      4.445181      4.696870
  N      -3.256380      3.718693      4.170082
  H      -1.460741     -0.888942      6.798900
  H      -2.577355      0.062236      7.805280
  H      -0.509962      1.043143      5.750367
  H      -0.660395      1.571017      7.452013
  H      -2.467093      5.267559      5.337299
  H      -1.518352      4.911250      3.891603
  H      -0.650215      3.944100      6.248118
  H      -0.561846      2.936099      4.778412
  H      -4.936918      3.419667      7.758106
  H      -4.296548      4.323611      6.376161
  H      -3.018938      2.048803      7.952371
  H      -2.378413      3.693463      7.747354
  C      -5.165454      4.049708     -0.669027
  C      -4.683028      3.095336      0.390647
  O      -3.571484      3.206577      0.903045
  C      -5.594643      1.986651      0.823492
  C      -6.823266      1.720634      0.197420
  C      -7.591956      0.631324      0.590954
  C      -7.145018     -0.188254      1.623750
  F      -7.923078     -1.222808      1.975540
  C      -5.938711      0.056600      2.303637
  C      -5.465946     -0.806987      3.424304
  O      -5.864109     -1.948357      3.640698
  N      -4.484434     -0.206557      4.195884
  C      -3.880578     -0.821320      5.239102
  C      -5.186870      1.148194      1.864725
  C      -6.520699     11.411567     -0.668764
  C      -6.395351      9.927864     -0.397784
  O      -6.700746      9.105947     -1.257809
  C      -5.890767      9.488736      0.938406
  C      -5.482288     10.397812      1.929299
  C      -5.018314      9.938051      3.157733
  C      -4.951770      8.566206      3.388202
  F      -4.521706      8.163038      4.604030
  C      -5.348663      7.622171      2.429581
  C      -5.314260      6.129406      2.620524
  O      -6.177212      5.438708      2.058708
  N      -4.235589      5.670126      3.355292
  C      -4.258049      4.369775      3.599432
  C      -5.827995      8.117148      1.214669
  C     -12.921727     -1.810894      2.433704
  C     -11.860232     -1.618709      3.496996
  O     -11.710905     -2.449488      4.388995
  C     -11.002344     -0.397598      3.430185
  C     -11.146209      0.568106      2.418407
  C     -10.322899      1.688373      2.391466
  C      -9.339565      1.827747      3.367957
  F      -8.565832      2.934324      3.314492
  C      -9.162764      0.894134      4.399373
  C      -8.157468      1.055992      5.511148
  O      -8.494164      0.756725      6.668074
  N      -6.917172      1.480913      5.112095
  C      -6.206348      2.119974      6.026760
  C     -10.024336     -0.204906      4.414754
  H      -6.084539      4.546986     -0.326459
  H      -4.392316      4.802797     -0.855299
  H      -5.395029      3.517800     -1.604823
  H      -7.182372      2.363244     -0.606187
  H      -8.548817      0.405448      0.121712
  H      -4.059483     -1.859683      5.544814
  H      -4.171423      1.339476      2.256368
  H      -7.192570     11.887494      0.061329
  H      -5.543569     11.910558     -0.581717
  H      -6.915336     11.558116     -1.679697
  H      -5.526954     11.472206      1.749870
  H      -4.710927     10.624808      3.946803
  H      -5.143346      3.765480      3.336866
  H      -6.160124      7.408391      0.455823
  H     -13.451223     -2.750591      2.623412
  H     -12.470828     -1.838536      1.430144
  H     -13.639174     -0.976188      2.444268
  H     -11.908208      0.454995      1.647601
  H     -10.425310      2.459347      1.627231
  H      -6.716627      2.516387      6.924684
  H      -9.926249     -0.938308      5.216235
  N      -2.002825      1.259817      3.410114
  N      -0.956656      1.195295      2.771659
  H      -0.830602      0.306404      2.255838
89
Coordinates from ORCA-job orca E -6724.216155036682
  N      -3.070449      0.052983      5.791384
  Mo     -3.408695      1.638363      4.450759
  N      -4.911406      2.380893      5.870743
  C      -4.338138      3.364236      6.784925
  C      -2.944542      2.929244      7.212825
  N      -2.104023      2.396404      6.074346
  C      -1.239777      1.277276      6.578199
  C      -2.111388      0.050568      6.858237
  C      -1.240388      3.446618      5.436511
  C      -2.086224      4.426800      4.632254
  N      -3.235141      3.695655      4.111167
  H      -1.493031     -0.860643      6.866522
  H      -2.618881      0.118167      7.834875
  H      -0.522005      1.042506      5.782412
  H      -0.685675      1.607007      7.470963
  H      -2.448277      5.269193      5.243944
  H      -1.482242      4.863639      3.821287
  H      -0.652720      3.957602      6.216065
  H      -0.549175      2.911364      4.774579
  H      -4.955777      3.477190      7.692278
  H      -4.301197      4.354428      6.300993
  H      -3.041456      2.115229      7.940840
  H      -2.395234      3.752045      7.695963
  C      -5.044665      3.979184     -0.713570
  C      -4.585726      3.027436      0.359649
  O      -3.468247      3.112796      0.864425
  C      -5.519484      1.941380      0.799135
  C      -6.752275      1.695057      0.174293
  C      -7.542956      0.623304      0.574546
  C      -7.114618     -0.195528      1.615478
  F      -7.909557     -1.216247      1.971320
  C      -5.906742      0.034631      2.297255
  C      -5.455051     -0.821864      3.431699
  O      -5.874001     -1.952833      3.662847
  N      -4.476646     -0.218717      4.204787
  C      -3.896569     -0.814143      5.272203
  C      -5.129870      1.104380      1.848594
  C      -6.612212     11.471181     -0.551908
  C      -6.455822      9.981702     -0.332785
  O      -6.750240      9.182640     -1.218531
  C      -5.938022      9.508723      0.987174
  C      -5.539227     10.393583      2.003758
  C      -5.057912      9.904372      3.213823
  C      -4.963742      8.527375      3.400135
  F      -4.517893      8.096927      4.600799
  C      -5.350280      7.605811      2.414334
  C      -5.283276      6.108101      2.554814
  O      -6.125192      5.415737      1.964202
  N      -4.212361      5.646886      3.297891
  C      -4.237066      4.348131      3.543950
  C      -5.848347      8.130435      1.219042
  C     -12.994859     -1.768797      2.498330
  C     -11.931808     -1.566763      3.558310
  O     -11.808164     -2.368148      4.480710
  C     -11.040273     -0.372951      3.451094
  C     -11.155130      0.560575      2.406007
  C     -10.300361      1.655597      2.342589
  C      -9.316789      1.803072      3.318030
  F      -8.509074      2.881894      3.222270
  C      -9.167877      0.899797      4.381290
  C      -8.163869      1.075085      5.492625
  O      -8.507280      0.812401      6.655193
  N      -6.917409      1.475863      5.089716
  C      -6.208313      2.138057      5.986808
  C     -10.058946     -0.173997      4.430856
  H      -5.945227      4.511060     -0.373763
  H      -4.249474      4.704069     -0.915330
  H      -5.296953      3.440686     -1.639246
  H      -7.096369      2.336444     -0.636575
  H      -8.502972      0.412137      0.104471
  H      -4.090138     -1.843470      5.598910
  H      -4.110203      1.275314      2.238563
  H      -7.290062     11.908402      0.197103
  H      -5.644504     11.986136     -0.451836
  H      -7.014475     11.644742     -1.555585
  H      -5.604753     11.472000      1.858219
  H      -4.757352     10.571966      4.021919
  H      -5.123173      3.743796      3.284343
  H      -6.171661      7.439580      0.439721
  H     -13.550787     -2.685867      2.720369
  H     -12.541457     -1.846396      1.498618
  H     -13.689278     -0.915308      2.474190
  H     -11.918247      0.441645      1.636407
  H     -10.377867      2.399874      1.549736
  H      -6.720309      2.549546      6.877152
  H      -9.983420     -0.882283      5.256562
  N      -1.975113      1.216799      3.428162
  N      -0.916821      1.132673      2.812344
  H      -0.789403      0.236253      2.310340
89
Coordinates from ORCA-job orca E -6724.216323212378
  N      -3.074661      0.066387      5.823058
  Mo     -3.389615      1.620550      4.438552
  N      -4.902848      2.401441      5.831051
  C      -4.335307      3.405592      6.725659
  C      -2.945981      2.979935      7.175540
  N      -2.100136      2.413714      6.058431
  C      -1.246840      1.302550      6.596730
  C      -2.128833      0.088683      6.901098
  C      -1.225497      3.443201      5.400480
  C      -2.057911      4.404136      4.559438
  N      -3.209109      3.666521      4.049263
  H      -1.514991     -0.824713      6.941744
  H      -2.646845      0.185253      7.869856
  H      -0.525949      1.044124      5.811439
  H      -0.696706      1.651135      7.484758
  H      -2.420719      5.267215      5.140713
  H      -1.442406      4.809771      3.741021
  H      -0.644468      3.973915      6.171792
  H      -0.528654      2.887139      4.761942
  H      -4.960264      3.539773      7.625077
  H      -4.293812      4.385439      6.220853
  H      -3.049114      2.188225      7.927292
  H      -2.397461      3.815303      7.637437
  C      -4.935456      3.877083     -0.763353
  C      -4.493316      2.923235      0.315284
  O      -3.370490      2.985598      0.811856
  C      -5.454494      1.872402      0.780366
  C      -6.696376      1.646683      0.166706
  C      -7.510678      0.600292      0.587436
  C      -7.096927     -0.212274      1.638958
  F      -7.914390     -1.207224      2.016222
  C      -5.882667      0.002888      2.313928
  C      -5.447970     -0.840281      3.465752
  O      -5.879831     -1.962360      3.714018
  N      -4.464679     -0.234469      4.229820
  C      -3.901285     -0.807516      5.318043
  C      -5.080960      1.044796      1.843401
  C      -6.713903     11.510803     -0.433025
  C      -6.521365     10.018825     -0.265615
  O      -6.792541      9.244199     -1.180035
  C      -5.995823      9.512844      1.039296
  C      -5.622037     10.371730      2.087241
  C      -5.132603      9.853182      3.281685
  C      -5.005255      8.473298      3.421321
  F      -4.553693      8.015061      4.609627
  C      -5.364011      7.576692      2.402046
  C      -5.258068      6.077372      2.489123
  O      -6.064578      5.383229      1.852932
  N      -4.193872      5.616878      3.240479
  C      -4.217101      4.319454      3.489090
  C      -5.871215      8.130104      1.223438
  C     -13.035769     -1.696706      2.505117
  C     -11.966749     -1.502672      3.560432
  O     -11.851475     -2.299608      4.487837
  C     -11.061492     -0.320027      3.444660
  C     -11.169075      0.610189      2.396095
  C     -10.301553      1.694695      2.325356
  C      -9.312227      1.834529      3.296097
  F      -8.494305      2.904800      3.193347
  C      -9.171621      0.935074      4.363183
  C      -8.163727      1.105637      5.471426
  O      -8.507213      0.853563      6.635826
  N      -6.912627      1.488237      5.064834
  C      -6.200262      2.160190      5.950740
  C     -10.074958     -0.127774      4.420366
  H      -5.809220      4.447674     -0.415369
  H      -4.117033      4.568529     -0.988134
  H      -5.224117      3.336492     -1.677055
  H      -7.028167      2.281522     -0.654257
  H      -8.477267      0.404311      0.124007
  H      -4.108297     -1.825889      5.670157
  H      -4.052300      1.190804      2.220849
  H      -7.403988     11.904748      0.328680
  H      -5.759200     12.045211     -0.311980
  H      -7.117884     11.709763     -1.431375
  H      -5.714875     11.452464      1.978738
  H      -4.851854     10.499883      4.113571
  H      -5.104348      3.714269      3.237792
  H      -6.174124      7.457921      0.419379
  H     -13.603156     -2.604827      2.734499
  H     -12.586372     -1.786744      1.504662
  H     -13.719127     -0.834342      2.477247
  H     -11.936905      0.497369      1.629726
  H     -10.374393      2.437412      1.530570
  H      -6.712668      2.591530      6.831522
  H     -10.005820     -0.833180      5.249249
  N      -1.943689      1.167485      3.448799
  N      -0.875238      1.062311      2.853879
  H      -0.747199      0.156032      2.370315
89
Coordinates from ORCA-job orca E -6724.216484610050
  N      -3.078571      0.081541      5.852699
  Mo     -3.373275      1.605587      4.428676
  N      -4.891273      2.423814      5.796240
  C      -4.326215      3.445679      6.671002
  C      -2.940454      3.026193      7.139165
  N      -2.092482      2.429954      6.040848
  C      -1.247812      1.325723      6.606564
  C      -2.138879      0.124738      6.935434
  C      -1.208197      3.440548      5.364419
  C      -2.030187      4.384051      4.494639
  N      -3.180873      3.639220      3.991040
  H      -1.529425     -0.790378      7.000774
  H      -2.660682      0.246471      7.899291
  H      -0.528107      1.047307      5.827485
  H      -0.697660      1.690775      7.487956
  H      -2.395189      5.261522      5.052093
  H      -1.405758      4.766495      3.671737
  H      -0.631706      3.987642      6.127540
  H      -0.507344      2.868775      4.743982
  H      -4.956279      3.599878      7.563676
  H      -4.279802      4.415291      6.147028
  H      -3.049913      2.255153      7.911272
  H      -2.390399      3.871086      7.581564
  C      -4.833693      3.766209     -0.817396
  C      -4.418225      2.828520      0.285241
  O      -3.294573      2.874921      0.781511
  C      -5.403746      1.809472      0.771076
  C      -6.647955      1.594887      0.158712
  C      -7.482642      0.571706      0.596879
  C      -7.085608     -0.230390      1.662800
  F      -7.920621     -1.204078      2.056105
  C      -5.870139     -0.023973      2.337599
  C      -5.452032     -0.852337      3.507605
  O      -5.896942     -1.964611      3.774510
  N      -4.460222     -0.245549      4.259708
  C      -3.907665     -0.797577      5.363745
  C      -5.048301      0.995467      1.851520
  C      -6.819625     11.539436     -0.310156
  C      -6.597750     10.047034     -0.189344
  O      -6.854425      9.296208     -1.126936
  C      -6.058885      9.510906      1.098088
  C      -5.705680     10.343513      2.173995
  C      -5.205771      9.797105      3.351393
  C      -5.047529      8.416584      3.446973
  F      -4.587777      7.933116      4.622163
  C      -5.381706      7.545897      2.397526
  C      -5.239455      6.048045      2.433244
  O      -6.002916      5.356367      1.743263
  N      -4.178933      5.587052      3.187499
  C      -4.194729      4.289922      3.433588
  C      -5.899950      8.126537      1.236768
  C     -13.072005     -1.615946      2.507620
  C     -12.011507     -1.418076      3.570504
  O     -11.919215     -2.197994      4.514776
  C     -11.080288     -0.257855      3.435849
  C     -11.161623      0.651788      2.367267
  C     -10.271164      1.716304      2.279983
  C      -9.284336      1.855523      3.253365
  F      -8.445195      2.907885      3.135126
  C      -9.170074      0.976956      4.339919
  C      -8.163754      1.147537      5.448436
  O      -8.514868      0.919103      6.615826
  N      -6.906398      1.510510      5.040754
  C      -6.189928      2.188424      5.918127
  C     -10.095790     -0.065254      4.413568
  H      -5.687227      4.375328     -0.483519
  H      -3.993414      4.423617     -1.063507
  H      -5.142686      3.209671     -1.714980
  H      -6.966540      2.220356     -0.674732
  H      -8.451118      0.385166      0.133719
  H      -4.126417     -1.804725      5.740232
  H      -4.016124      1.122929      2.226766
  H      -7.514073     11.896233      0.465561
  H      -5.874557     12.087566     -0.175521
  H      -7.230732     11.761355     -1.300702
  H      -5.824584     11.424684      2.101248
  H      -4.941478     10.422178      4.204835
  H      -5.081754      3.681455      3.191189
  H      -6.185386      7.472735      0.411209
  H     -13.658908     -2.507992      2.750779
  H     -12.612975     -1.737236      1.514750
  H     -13.738904     -0.742143      2.451770
  H     -11.927422      0.538994      1.599190
  H     -10.325232      2.445381      1.471092
  H      -6.701773      2.640153      6.789154
  H     -10.046423     -0.754145      5.257857
  N      -1.918952      1.121936      3.467588
  N      -0.842320      0.998545      2.890778
  H      -0.710893      0.080286      2.431366
89
Coordinates from ORCA-job orca E -6724.216608352879
  N      -3.090146      0.102376      5.888058
  Mo     -3.358531      1.590537      4.419792
  N      -4.880734      2.456102      5.754452
  C      -4.314877      3.495474      6.607195
  C      -2.935271      3.078705      7.097051
  N      -2.085229      2.447462      6.021210
  C      -1.252673      1.350559      6.619595
  C      -2.156333      0.166791      6.974979
  C      -1.188824      3.434449      5.325765
  C      -1.998315      4.359817      4.425450
  N      -3.148487      3.609133      3.927956
  H      -1.554716     -0.751283      7.068613
  H      -2.682313      0.318940      7.932152
  H      -0.532805      1.047035      5.850216
  H      -0.703553      1.733647      7.493971
  H      -2.364408      5.252425      4.957397
  H      -1.363737      4.718209      3.599323
  H      -0.616221      3.998157      6.079595
  H      -0.484934      2.844701      4.725667
  H      -4.950742      3.675819      7.490883
  H      -4.258040      4.451632      6.060031
  H      -3.055343      2.330331      7.889376
  H      -2.381675      3.931394      7.519729
  C      -4.731170      3.654573     -0.863139
  C      -4.338212      2.726808      0.255016
  O      -3.216306      2.761109      0.755612
  C      -5.346517      1.738089      0.757784
  C      -6.592068      1.534919      0.144277
  C      -7.448106      0.537037      0.599057
  C      -7.071092     -0.251191      1.682557
  F      -7.926167     -1.199769      2.092802
  C      -5.855212     -0.054300      2.358882
  C      -5.458654     -0.863319      3.550542
  O      -5.926937     -1.958952      3.843824
  N      -4.462281     -0.253703      4.294168
  C      -3.925378     -0.780693      5.417850
  C      -5.011435      0.939174      1.856320
  C      -6.936732     11.567029     -0.167584
  C      -6.675475     10.077521     -0.104224
  O      -6.917921      9.356142     -1.067733
  C      -6.119980      9.506698      1.160997
  C      -5.792121     10.305867      2.269748
  C      -5.278138      9.727376      3.425327
  C      -5.080820      8.349200      3.467155
  F      -4.610106      7.834699      4.624839
  C      -5.386979      7.511684      2.383119
  C      -5.203009      6.018372      2.360249
  O      -5.928394      5.333263      1.624017
  N      -4.149151      5.554347      3.120514
  C      -4.162772      4.258218      3.367011
  C      -5.919873      8.123488      1.245080
  C     -13.105607     -1.541660      2.516784
  C     -12.041745     -1.343305      3.576162
  O     -11.969845     -2.101062      4.539980
  C     -11.094138     -0.198611      3.423387
  C     -11.160228      0.692371      2.338086
  C     -10.255939      1.743721      2.234652
  C      -9.270581      1.888250      3.208824
  F      -8.418820      2.928912      3.075527
  C      -9.170155      1.027613      4.310754
  C      -8.163916      1.202441      5.418127
  O      -8.518662      0.991268      6.588324
  N      -6.901793      1.546579      5.006737
  C      -6.182133      2.234529      5.873962
  C     -10.109867     -0.000941      4.400447
  H      -5.566035      4.294327     -0.538482
  H      -3.873049      4.282904     -1.124271
  H      -5.058735      3.089486     -1.748955
  H      -6.896280      2.150956     -0.701682
  H      -8.418270      0.361037      0.135553
  H      -4.158951     -1.773877      5.821208
  H      -3.977721      1.050627      2.233624
  H      -7.635539     11.876153      0.624316
  H      -6.005076     12.133452     -0.016536
  H      -7.358678     11.815295     -1.147126
  H      -5.942101     11.385196      2.239809
  H      -5.032999     10.324979      4.303685
  H      -5.050950      3.648838      3.132505
  H      -6.184268      7.493872      0.394417
  H     -13.710903     -2.416070      2.778292
  H     -12.648371     -1.693772      1.527251
  H     -13.754462     -0.655806      2.441063
  H     -11.925149      0.575381      1.570362
  H     -10.298849      2.459800      1.413395
  H      -6.693427      2.708458      6.733614
  H     -10.071723     -0.674607      5.257620
  N      -1.897177      1.069753      3.490254
  N      -0.812778      0.924172      2.932946
  H      -0.680175     -0.008068      2.502910
89
Coordinates from ORCA-job orca E -6724.216727452234
  N      -3.100295      0.127049      5.925016
  Mo     -3.342897      1.578672      4.414990
  N      -4.868981      2.491391      5.714141
  C      -4.300801      3.547328      6.544796
  C      -2.928606      3.132016      7.056784
  N      -2.076090      2.466590      6.004181
  C      -1.256336      1.378140      6.636562
  C      -2.172125      0.211582      7.015605
  C      -1.167917      3.429289      5.291571
  C      -1.965714      4.337318      4.363315
  N      -3.115405      3.581916      3.871822
  H      -1.578978     -0.708810      7.137012
  H      -2.702773      0.393422      7.964905
  H      -0.533586      1.049429      5.880176
  H      -0.710756      1.779369      7.504994
  H      -2.332001      5.243579      4.871627
  H      -1.322086      4.674697      3.535179
  H      -0.598218      4.008335      6.035930
  H      -0.462117      2.822149      4.711358
  H      -4.942235      3.755915      7.418208
  H      -4.230880      4.488027      5.973087
  H      -3.060780      2.405152      7.866653
  H      -2.371203      3.990730      7.461840
  C      -4.671837      3.542528     -0.909975
  C      -4.286975      2.627234      0.220384
  O      -3.164865      2.658054      0.720464
  C      -5.306705      1.659676      0.741508
  C      -6.553011      1.457927      0.128983
  C      -7.421526      0.479844      0.602094
  C      -7.057062     -0.288649      1.703812
  F      -7.924793     -1.217195      2.132736
  C      -5.841867     -0.090479      2.380691
  C      -5.463709     -0.872878      3.596124
  O      -5.947829     -1.954536      3.914073
  N      -4.463982     -0.257919      4.330820
  C      -3.941573     -0.759719      5.472880
  C      -4.984390      0.881093      1.858396
  C      -7.047896     11.587809     -0.020963
  C      -6.755342     10.102827     -0.010706
  O      -6.986393      9.410600     -0.997934
  C      -6.176433      9.501291      1.229586
  C      -5.865728     10.267660      2.366180
  C      -5.331533      9.660802      3.497614
  C      -5.096746      8.287935      3.487890
  F      -4.608151      7.744874      4.625263
  C      -5.383710      7.483033      2.374436
  C      -5.163421      5.996314      2.298085
  O      -5.860916      5.320754      1.527119
  N      -4.115250      5.525700      3.061047
  C      -4.128885      4.230326      3.307097
  C      -5.937460      8.122304      1.261569
  C     -13.129361     -1.469353      2.515337
  C     -12.074579     -1.257466      3.581240
  O     -12.017482     -1.996502      4.560404
  C     -11.105226     -0.134377      3.405676
  C     -11.149450      0.730045      2.297717
  C     -10.227850      1.763923      2.174482
  C      -9.247447      1.917532      3.152071
  F      -8.378563      2.941511      2.999436
  C      -9.166009      1.081616      4.274651
  C      -8.162209      1.264400      5.382950
  O      -8.524364      1.078787      6.555625
  N      -6.894747      1.587046      4.970245
  C      -6.173577      2.287011      5.827507
  C     -10.123080      0.070595      4.383460
  H      -5.492640      4.202147     -0.589035
  H      -3.804707      4.151023     -1.187946
  H      -5.016361      2.968773     -1.783698
  H      -6.848716      2.060663     -0.729561
  H      -8.392956      0.306370      0.140287
  H      -4.189017     -1.738755      5.901595
  H      -3.950612      0.988460      2.237955
  H      -7.747307     11.855053      0.785479
  H      -6.126850     12.167604      0.143951
  H      -7.481446     11.860445     -0.988787
  H      -6.044293     11.342998      2.376694
  H      -5.098766     10.231494      4.396985
  H      -5.018271      3.621142      3.077586
  H      -6.187429      7.516746      0.389764
  H     -13.749761     -2.328100      2.792912
  H     -12.663664     -1.654178      1.535276
  H     -13.764571     -0.576885      2.408914
  H     -11.911026      0.606026      1.527989
  H     -10.253497      2.459962      1.335387
  H      -6.685434      2.784543      6.673392
  H     -10.100543     -0.581976      5.257251
  N      -1.876235      1.022704      3.515115
  N      -0.785303      0.856456      2.976024
  H      -0.651890     -0.089291      2.576694
89
Coordinates from ORCA-job orca E -6724.216835140852
  N      -3.117219      0.154958      5.961247
  Mo     -3.329934      1.569040      4.410747
  N      -4.858758      2.531912      5.670305
  C      -4.285487      3.604196      6.477204
  C      -2.923231      3.187302      7.013092
  N      -2.068086      2.485005      5.986061
  C      -1.265834      1.405856      6.657282
  C      -2.196409      0.258288      7.056774
  C      -1.145221      3.418947      5.256683
  C      -1.928917      4.311550      4.301124
  N      -3.081636      3.555990      3.817913
  H      -1.614382     -0.664708      7.207386
  H      -2.733698      0.470857      7.995923
  H      -0.535898      1.049220      5.920305
  H      -0.727825      1.825936      7.521482
  H      -2.290606      5.232550      4.786085
  H      -1.276460      4.627130      3.471190
  H      -0.575586      4.011673      5.990374
  H      -0.440658      2.791239      4.697429
  H      -4.932081      3.846132      7.338034
  H      -4.197447      4.525701      5.877982
  H      -3.071082      2.482047      7.838917
  H      -2.360369      4.049830      7.401851
  C      -4.629772      3.441523     -0.950433
  C      -4.250195      2.542517      0.194380
  O      -3.128379      2.573895      0.695269
  C      -5.275064      1.586350      0.726713
  C      -6.517390      1.376341      0.108391
  C      -7.393376      0.411893      0.595023
  C      -7.041747     -0.332619      1.717037
  F      -7.917581     -1.247803      2.158592
  C      -5.831454     -0.124777      2.399963
  C      -5.472637     -0.878221      3.638789
  O      -5.971430     -1.946361      3.979481
  N      -4.471530     -0.257232      4.366270
  C      -3.964148     -0.734298      5.526344
  C      -4.965597      0.831099      1.862631
  C      -7.150309     11.602976      0.124912
  C      -6.830012     10.124141      0.088070
  O      -7.062834      9.456041     -0.915501
  C      -6.223985      9.498115      1.303200
  C      -5.919858     10.235928      2.460479
  C      -5.360884      9.606775      3.567421
  C      -5.094744      8.240741      3.512489
  F      -4.582308      7.674395      4.628290
  C      -5.374266      7.464085      2.377012
  C      -5.128356      5.983937      2.255822
  O      -5.812107      5.320202      1.463306
  N      -4.080105      5.502892      3.011262
  C      -4.095111      4.207651      3.253265
  C      -5.953274      8.124894      1.289749
  C     -13.153267     -1.410140      2.525108
  C     -12.096310     -1.187405      3.586792
  O     -12.058682     -1.894559      4.590098
  C     -11.108852     -0.084855      3.383821
  C     -11.133992      0.746377      2.249834
  C     -10.197454      1.763183      2.101559
  C      -9.222473      1.933451      3.081438
  F      -8.339082      2.941152      2.904850
  C      -9.158581      1.130402      4.229347
  C      -8.160065      1.332237      5.339745
  O      -8.532187      1.180468      6.514169
  N      -6.887247      1.632202      4.927959
  C      -6.166734      2.347844      5.774210
  C     -10.130076      0.135476      4.361601
  H      -5.441070      4.114706     -0.634040
  H      -3.757860      4.036045     -1.242849
  H      -4.985919      2.858158     -1.812834
  H      -6.803953      1.962133     -0.764760
  H      -8.362102      0.232367      0.129621
  H      -4.226286     -1.698638      5.979062
  H      -3.935493      0.946273      2.250568
  H      -7.844449     11.834271      0.947004
  H      -6.237961     12.194760      0.295769
  H      -7.600840     11.894736     -0.829473
  H      -6.121753     11.306222      2.506113
  H      -5.131889     10.154107      4.482252
  H      -4.987076      3.601337      3.026836
  H      -6.197701      7.540494      0.402146
  H     -13.793716     -2.245087      2.828566
  H     -12.689826     -1.637664      1.553050
  H     -13.767284     -0.507159      2.387914
  H     -11.891836      0.609209      1.478405
  H     -10.206905      2.432979      1.241054
  H      -6.680823      2.873252      6.601451
  H     -10.121326     -0.490438      5.254720
  N      -1.860395      0.976712      3.538935
  N      -0.764308      0.788555      3.017169
  H      -0.632957     -0.170209      2.649226
89
Coordinates from ORCA-job orca E -6724.216896133546
  N      -3.136404      0.186810      5.996742
  Mo     -3.317993      1.557129      4.402494
  N      -4.846039      2.574998      5.621334
  C      -4.265174      3.663675      6.401654
  C      -2.913465      3.245172      6.960398
  N      -2.058253      2.502686      5.960771
  C      -1.275886      1.435782      6.673568
  C      -2.222882      0.310182      7.096283
  C      -1.118942      3.402924      5.211703
  C      -1.885406      4.277483      4.225671
  N      -3.043824      3.523574      3.753641
  H      -1.653428     -0.614947      7.277587
  H      -2.765819      0.555262      8.024464
  H      -0.539081      1.048474      5.958943
  H      -0.744824      1.876521      7.531740
  H      -2.239352      5.215745      4.682703
  H      -1.222916      4.564575      3.393310
  H      -0.547003      4.010321      5.931621
  H      -0.418548      2.749821      4.677027
  H      -4.915083      3.941048      7.249056
  H      -4.158450      4.564449      5.775005
  H      -3.077296      2.564588      7.803884
  H      -2.342661      4.110899      7.329613
  C      -4.538215      3.337052     -0.975318
  C      -4.174874      2.436668      0.173716
  O      -3.054030      2.452516      0.677461
  C      -5.219433      1.507384      0.715592
  C      -6.460966      1.305975      0.091999
  C      -7.357240      0.367260      0.591994
  C      -7.028167     -0.356980      1.734018
  F      -7.923889     -1.246263      2.188211
  C      -5.819419     -0.155094      2.421914
  C      -5.485265     -0.881778      3.682478
  O      -6.009255     -1.929221      4.049431
  N      -4.482891     -0.255249      4.402575
  C      -3.992498     -0.703921      5.581597
  C      -4.932511      0.771926      1.869671
  C      -7.288208     11.591266      0.281778
  C      -6.929978     10.123421      0.193544
  O      -7.157158      9.481936     -0.828456
  C      -6.293736      9.474850      1.381306
  C      -6.000568     10.182029      2.560303
  C      -5.411985      9.533196      3.640006
  C      -5.105484      8.178508      3.536036
  F      -4.564008      7.592098      4.627675
  C      -5.372985      7.431978      2.377085
  C      -5.089943      5.963124      2.204718
  O      -5.751776      5.311921      1.384050
  N      -4.040481      5.475100      2.953284
  C      -4.056500      4.180527      3.191281
  C      -5.982319      8.111799      1.318253
  C     -13.181187     -1.328417      2.528409
  C     -12.125845     -1.094721      3.589402
  O     -12.097872     -1.782818      4.606146
  C     -11.119521     -0.013833      3.363045
  C     -11.127136      0.789931      2.209047
  C     -10.173013      1.787014      2.039347
  C      -9.198705      1.964707      3.018741
  F      -8.297394      2.952232      2.820143
  C      -9.152824      1.189974      4.186937
  C      -8.158153      1.405622      5.298939
  O      -8.538877      1.286385      6.473955
  N      -6.879257      1.679224      4.888870
  C      -6.156897      2.410807      5.719777
  C     -10.140880      0.214134      4.339000
  H      -5.329151      4.032265     -0.654528
  H      -3.653693      3.907982     -1.276914
  H      -4.916492      2.759559     -1.832027
  H      -6.730080      1.876531     -0.796541
  H      -8.324991      0.193448      0.122347
  H      -4.271597     -1.650799      6.060216
  H      -3.903547      0.878828      2.263263
  H      -7.980586     11.778134      1.116523
  H      -6.389812     12.200578      0.464421
  H      -7.754974     11.901924     -0.658769
  H      -6.234278     11.243453      2.644562
  H      -5.190211     10.055726      4.570962
  H      -4.950566      3.577045      2.965753
  H      -6.218315      7.550429      0.413501
  H     -13.835104     -2.146089      2.849455
  H     -12.716839     -1.587161      1.564619
  H     -13.781052     -0.420103      2.365909
  H     -11.884288      0.646286      1.437933
  H     -10.167338      2.434710      1.162023
  H      -6.671163      2.967047      6.526305
  H     -10.145054     -0.389711      5.247199
  N      -1.847582      0.923083      3.561715
  N      -0.747084      0.709033      3.059101
  H      -0.620141     -0.262951      2.725846
89
Coordinates from ORCA-job orca E -6724.216920745420
  N      -3.138835      0.191032      5.998183
  Mo     -3.322646      1.561707      4.404895
  N      -4.847844      2.580678      5.625920
  C      -4.264600      3.667907      6.406711
  C      -2.913845      3.245785      6.964059
  N      -2.059223      2.503892      5.962608
  C      -1.277344      1.437574      6.675005
  C      -2.223646      0.310846      7.096487
  C      -1.119044      3.403207      5.213159
  C      -1.884139      4.280573      4.229440
  N      -3.042804      3.528380      3.756024
  H      -1.653987     -0.614980      7.273217
  H      -2.764690      0.552139      8.026814
  H      -0.538745      1.051030      5.961818
  H      -0.747308      1.878020      7.534014
  H      -2.236623      5.218084      4.689335
  H      -1.221464      4.569066      3.397770
  H      -0.544017      4.008137      5.932704
  H      -0.422373      2.747364      4.677091
  H      -4.913362      3.946762      7.254473
  H      -4.156028      4.568933      5.780646
  H      -3.079457      2.563120      7.805732
  H      -2.341152      4.109390      7.335372
  C      -4.562655      3.332027     -0.977153
  C      -4.193008      2.429705      0.168753
  O      -3.069627      2.445019      0.666879
  C      -5.234268      1.498324      0.712681
  C      -6.474266      1.288980      0.088716
  C      -7.366649      0.347888      0.591493
  C      -7.035341     -0.370466      1.736586
  F      -7.927090     -1.262954      2.192373
  C      -5.828425     -0.159593      2.425198
  C      -5.491277     -0.880878      3.687791
  O      -6.008959     -1.931334      4.055552
  N      -4.489658     -0.250486      4.405548
  C      -3.996512     -0.700236      5.582112
  C      -4.945210      0.769058      1.870046
  C      -7.279993     11.600621      0.284880
  C      -6.927112     10.131388      0.198007
  O      -7.158161      9.489300     -0.822862
  C      -6.287223      9.483123      1.384107
  C      -5.987087     10.191270      2.560668
  C      -5.394778      9.542671      3.638486
  C      -5.091507      8.187171      3.534851
  F      -4.545144      7.601698      4.624450
  C      -5.366211      7.439284      2.378239
  C      -5.086647      5.969548      2.206081
  O      -5.751265      5.319763      1.386604
  N      -4.036623      5.480165      2.953780
  C      -4.053174      4.185669      3.191934
  C      -5.979235      8.119215      1.321385
  C     -13.165041     -1.344167      2.519305
  C     -12.110221     -1.108121      3.580192
  O     -12.080561     -1.796337      4.596841
  C     -11.111011     -0.019930      3.357474
  C     -11.120997      0.785120      2.204547
  C     -10.171041      1.786628      2.037141
  C      -9.198426      1.967357      3.017834
  F      -8.300193      2.957733      2.820139
  C      -9.151700      1.192500      4.185743
  C      -8.160382      1.412525      5.299789
  O      -8.544075      1.296028      6.473845
  N      -6.880559      1.686361      4.893110
  C      -6.159083      2.418261      5.723765
  C     -10.135500      0.212296      4.335401
  H      -5.354833      4.023297     -0.651051
  H      -3.681365      3.906838     -1.280212
  H      -4.942575      2.756558     -1.834168
  H      -6.744471      1.853459     -0.803324
  H      -8.332475      0.166383      0.120835
  H      -4.274096     -1.648320      6.059412
  H      -3.916727      0.881825      2.262834
  H      -7.970656     11.790958      1.120304
  H      -6.379311     12.207182      0.465604
  H      -7.747165     11.911871     -0.655341
  H      -6.219203     11.253070      2.645173
  H      -5.167658     10.066026      4.567706
  H      -4.945237      3.581624      2.959696
  H      -6.222038      7.557823      0.418535
  H     -13.814691     -2.165948      2.838611
  H     -12.699632     -1.598082      1.554816
  H     -13.769541     -0.438531      2.359340
  H     -11.876538      0.638897      1.432260
  H     -10.166872      2.434810      1.160370
  H      -6.674098      2.976887      6.528138
  H     -10.137780     -0.392697      5.242774
  N      -1.854572      0.925797      3.560919
  N      -0.755335      0.710668      3.056284
  H      -0.628064     -0.262547      2.726752
89
Coordinates from ORCA-job orca E -6724.216931219007
  N      -3.151443      0.196792      6.000129
  Mo     -3.326929      1.561571      4.400791
  N      -4.850584      2.589704      5.617495
  C      -4.265070      3.680784      6.390852
  C      -2.916722      3.257649      6.952304
  N      -2.063398      2.506010      5.956727
  C      -1.288657      1.441780      6.677820
  C      -2.241160      0.320026      7.102149
  C      -1.117366      3.395581      5.201589
  C      -1.875978      4.271001      4.210794
  N      -3.041892      3.524801      3.743849
  H      -1.674850     -0.606690      7.285312
  H      -2.784947      0.566584      8.029456
  H      -0.548111      1.048352      5.970558
  H      -0.760038      1.884966      7.536381
  H      -2.220436      5.215035      4.663253
  H      -1.210746      4.546194      3.376707
  H      -0.538689      4.001755      5.917128
  H      -0.425439      2.730058      4.671415
  H      -4.913981      3.967910      7.235745
  H      -4.153269      4.577978      5.759419
  H      -3.085951      2.581245      7.798457
  H      -2.340696      4.121411      7.318323
  C      -4.563825      3.336913     -0.969924
  C      -4.195307      2.428253      0.171631
  O      -3.071221      2.438229      0.668166
  C      -5.238921      1.498779      0.714146
  C      -6.476804      1.286984      0.087199
  C      -7.368562      0.344140      0.588174
  C      -7.038459     -0.374188      1.733767
  F      -7.929052     -1.269216      2.186632
  C      -5.834286     -0.159797      2.426006
  C      -5.496755     -0.880997      3.688856
  O      -6.011901     -1.932730      4.056504
  N      -4.497168     -0.247692      4.406590
  C      -4.007452     -0.694213      5.585613
  C      -4.951710      0.770862      1.873057
  C      -7.266510     11.614087      0.295494
  C      -6.912478     10.145358      0.204492
  O      -7.143437      9.505845     -0.818021
  C      -6.276803      9.492821      1.390582
  C      -5.976230     10.197604      2.568872
  C      -5.387584      9.545088      3.646520
  C      -5.088910      8.188765      3.540681
  F      -4.546474      7.598852      4.629787
  C      -5.364691      7.443928      2.382413
  C      -5.088938      5.973916      2.207613
  O      -5.756844      5.327453      1.388259
  N      -4.034981      5.482937      2.949513
  C      -4.055194      4.188427      3.188164
  C      -5.973478      8.127782      1.325680
  C     -13.151858     -1.371281      2.524374
  C     -12.096728     -1.129601      3.583505
  O     -12.061204     -1.818220      4.599754
  C     -11.105314     -0.034487      3.360172
  C     -11.118916      0.768143      2.205863
  C     -10.173881      1.774185      2.036951
  C      -9.202509      1.961625      3.017745
  F      -8.308039      2.955099      2.818083
  C      -9.153742      1.190290      4.187293
  C      -8.164828      1.420741      5.300945
  O      -8.551638      1.317437      6.475234
  N      -6.884251      1.690416      4.894403
  C      -6.161880      2.428320      5.718218
  C     -10.132173      0.205489      4.338556
  H      -5.350634      4.031308     -0.636717
  H      -3.680716      3.908227     -1.273931
  H      -4.951387      2.768321     -1.827864
  H      -6.745461      1.849543     -0.806535
  H      -8.332332      0.159543      0.114554
  H      -4.287560     -1.640268      6.065531
  H      -3.922433      0.883582      2.264359
  H      -7.960102     11.800579      1.129401
  H      -6.367167     12.221087      0.481273
  H      -7.731218     11.928651     -0.644907
  H      -6.206192     11.259725      2.655608
  H      -5.160528     10.066217      4.576982
  H      -4.951217      3.589229      2.959994
  H      -6.217683      7.570069      0.420819
  H     -13.794905     -2.198370      2.843409
  H     -12.686139     -1.619993      1.558702
  H     -13.763186     -0.469795      2.367089
  H     -11.873675      0.616971      1.433757
  H     -10.172969      2.420595      1.159007
  H      -6.676723      2.995624      6.516675
  H     -10.132426     -0.397579      5.247276
  N      -1.860111      0.916878      3.561294
  N      -0.761480      0.692843      3.059775
  H      -0.640477     -0.281136      2.730280
89
Coordinates from ORCA-job orca E -6724.216940224534
  N      -3.144775      0.190670      5.996082
  Mo     -3.325955      1.561710      4.403157
  N      -4.848820      2.582677      5.625541
  C      -4.263459      3.669659      6.404365
  C      -2.914367      3.244013      6.962694
  N      -2.060569      2.500396      5.961722
  C      -1.281667      1.434143      6.675349
  C      -2.230654      0.308056      7.095643
  C      -1.117793      3.397209      5.210895
  C      -1.879935      4.276513      4.226948
  N      -3.041088      3.527821      3.753257
  H      -1.661809     -0.618903      7.270120
  H      -2.771128      0.547087      8.026808
  H      -0.541580      1.046538      5.964353
  H      -0.752263      1.873821      7.535278
  H      -2.229134      5.215063      4.687126
  H      -1.215774      4.561435      3.395230
  H      -0.539876      4.000079      5.929777
  H      -0.424990      2.737049      4.675100
  H      -4.911982      3.951893      7.251267
  H      -4.152684      4.570352      5.777905
  H      -3.082792      2.561391      7.803798
  H      -2.338861      4.105615      7.334611
  C      -4.565191      3.354189     -0.959199
  C      -4.195270      2.438825      0.176212
  O      -3.070395      2.445881      0.670655
  C      -5.238535      1.507118      0.716300
  C      -6.476941      1.297020      0.089750
  C      -7.367885      0.352455      0.588633
  C      -7.036553     -0.369643      1.731618
  F      -7.927261     -1.264908      2.183488
  C      -5.831497     -0.158071      2.423012
  C      -5.491946     -0.883222      3.683341
  O      -6.006415     -1.935882      4.049122
  N      -4.493951     -0.249543      4.403158
  C      -4.000491     -0.700462      5.578401
  C      -4.949884      0.774975      1.872382
  C      -7.274345     11.597590      0.271930
  C      -6.921819     10.127971      0.191117
  O      -7.157379      9.480672     -0.825205
  C      -6.282107      9.484192      1.379670
  C      -5.976972     10.197502      2.551586
  C      -5.384930      9.552423      3.631803
  C      -5.087444      8.195162      3.535093
  F      -4.542270      7.613100      4.626986
  C      -5.367723      7.442102      2.383454
  C      -5.094038      5.970841      2.217344
  O      -5.764861      5.320009      1.404096
  N      -4.038008      5.483109      2.958437
  C      -4.053230      4.187985      3.194370
  C      -5.979677      8.118634      1.323984
  C     -13.156681     -1.358981      2.519977
  C     -12.101063     -1.122121      3.579754
  O     -12.065524     -1.814876      4.593169
  C     -11.107532     -0.028362      3.359087
  C     -11.121134      0.778838      2.207827
  C     -10.174815      1.784199      2.041844
  C      -9.202202      1.966450      3.022449
  F      -8.306981      2.959881      2.826484
  C      -9.153193      1.190637      4.188753
  C      -8.163147      1.415610      5.302448
  O      -8.548575      1.303605      6.476797
  N      -6.882835      1.687895      4.896161
  C      -6.160440      2.421704      5.723891
  C     -10.132742      0.206308      4.337230
  H      -5.352293      4.046409     -0.621698
  H      -3.682389      3.927809     -1.260528
  H      -4.952972      2.790094     -1.820379
  H      -6.747362      1.863389     -0.801157
  H      -8.332555      0.170104      0.115980
  H      -4.276806     -1.649715      6.053935
  H      -3.921027      0.887828      2.264430
  H      -7.964973     11.790822      1.106685
  H      -6.373987     12.205262      0.450117
  H      -7.741977     11.905317     -0.669203
  H      -6.205559     11.260436      2.631245
  H      -5.154163     10.080167      4.557531
  H      -4.946079      3.585426      2.961665
  H      -6.226787      7.554479      0.423966
  H     -13.800532     -2.186455      2.836255
  H     -12.691416     -1.604877      1.553281
  H     -13.767109     -0.456253      2.365900
  H     -11.877165      0.631939      1.436331
  H     -10.174002      2.434369      1.166469
  H      -6.675334      2.985140      6.525115
  H     -10.133173     -0.399847      5.244000
  N      -1.860160      0.922071      3.557907
  N      -0.762449      0.701905      3.052759
  H      -0.637902     -0.272230      2.725007
89
Coordinates from ORCA-job orca E -6724.216943063281
  N      -3.143427      0.196952      6.002333
  Mo     -3.321520      1.559574      4.401455
  N      -4.845387      2.587694      5.617109
  C      -4.260811      3.678109      6.391420
  C      -2.912637      3.254903      6.953902
  N      -2.058343      2.505912      5.957823
  C      -1.280329      1.442462      6.676983
  C      -2.230254      0.319169      7.102044
  C      -1.114696      3.399225      5.204039
  C      -1.875541      4.273162      4.214258
  N      -3.035479      3.521928      3.740994
  H      -1.661925     -0.607173      7.281524
  H      -2.771155      0.563165      8.031602
  H      -0.540353      1.051053      5.967959
  H      -0.751036      1.885789      7.535084
  H      -2.226502      5.213785      4.668639
  H      -1.209371      4.553493      3.382576
  H      -0.538558      4.006013      5.921030
  H      -0.420332      2.736975      4.672792
  H      -4.910565      3.964427      7.236052
  H      -4.149072      4.576117      5.761296
  H      -3.082177      2.576934      7.798479
  H      -2.337033      4.118142      7.321813
  C      -4.550466      3.329770     -0.967895
  C      -4.182580      2.416608      0.169764
  O      -3.056938      2.420707      0.662635
  C      -5.229015      1.491425      0.714875
  C      -6.469141      1.284427      0.090927
  C      -7.363338      0.345297      0.594239
  C      -7.033658     -0.373975      1.739384
  F      -7.927398     -1.263763      2.196135
  C      -5.827008     -0.164852      2.428476
  C      -5.489769     -0.885393      3.692222
  O      -6.005195     -1.936340      4.061227
  N      -4.491138     -0.250278      4.409965
  C      -3.999790     -0.695514      5.588302
  C      -4.941778      0.762139      1.873224
  C      -7.298916     11.594041      0.301154
  C      -6.941119     10.126290      0.210485
  O      -7.171211      9.485689     -0.811317
  C      -6.297291      9.477553      1.394188
  C      -5.995550     10.184338      2.570980
  C      -5.399822      9.534845      3.646491
  C      -5.095060      8.179914      3.540288
  F      -4.546751      7.593428      4.628308
  C      -5.370998      7.433532      2.383247
  C      -5.088852      5.965153      2.206538
  O      -5.753249      5.316386      1.386327
  N      -4.033629      5.476938      2.948299
  C      -4.047935      4.181643      3.182865
  C      -5.986998      8.114204      1.328740
  C     -13.166867     -1.332119      2.516274
  C     -12.110991     -1.098199      3.576473
  O     -12.082863     -1.785551      4.593775
  C     -11.109935     -0.011952      3.352812
  C     -11.116547      0.790496      2.198118
  C     -10.164118      1.789567      2.029721
  C      -9.192612      1.970671      3.011541
  F      -8.291609      2.958482      2.813180
  C      -9.150237      1.199218      4.181316
  C      -8.161122      1.423837      5.295869
  O      -8.548454      1.316833      6.470039
  N      -6.879707      1.691271      4.890271
  C      -6.157120      2.427867      5.715163
  C     -10.135608      0.221019      4.331911
  H      -5.331798      4.028625     -0.630575
  H      -3.664859      3.896172     -1.274551
  H      -4.944952      2.764814     -1.825455
  H      -6.738772      1.849300     -0.801167
  H      -8.329638      0.165923      0.123780
  H      -4.277894     -1.641837      6.068683
  H      -3.911665      0.871359      2.263413
  H      -7.991362     11.778666      1.136394
  H      -6.401001     12.203672      0.484940
  H      -7.766411     11.906798     -0.638372
  H      -6.229511     11.245523      2.657978
  H      -5.171634     10.057353      4.575856
  H      -4.940985      3.578659      2.951991
  H      -6.230789      7.554985      0.424764
  H     -13.817680     -2.152934      2.835674
  H     -12.702105     -1.586543      1.551541
  H     -13.770010     -0.425492      2.356618
  H     -11.871911      0.644665      1.425745
  H     -10.157925      2.435943      1.151542
  H      -6.671941      2.994960      6.513907
  H     -10.141572     -0.381264      5.241201
  N      -1.854405      0.913798      3.563555
  N      -0.755421      0.689162      3.063093
  H      -0.630882     -0.287084      2.741751
89
Coordinates from ORCA-job orca E -6724.216946207672
  N      -3.146220      0.198327      6.003070
  Mo     -3.323342      1.559925      4.401153
  N      -4.846903      2.589597      5.615677
  C      -4.261896      3.680603      6.388879
  C      -2.914209      3.257086      6.952231
  N      -2.060010      2.506697      5.957024
  C      -1.282723      1.443476      6.677402
  C      -2.233239      0.320828      7.102920
  C      -1.115827      3.398680      5.202367
  C      -1.876192      4.272467      4.211893
  N      -3.036867      3.521853      3.739151
  H      -1.665364     -0.605633      7.283013
  H      -2.774211      0.565697      8.032176
  H      -0.542521      1.050978      5.969193
  H      -0.753636      1.887306      7.535371
  H      -2.226352      5.213729      4.665519
  H      -1.209749      4.551554      3.380021
  H      -0.539166      4.005636      5.918811
  H      -0.422042      2.735444      4.671617
  H      -4.911713      3.968531      7.232927
  H      -4.149323      4.577726      5.757683
  H      -3.084546      2.579760      7.797189
  H      -2.338244      4.120209      7.319841
  C      -4.557177      3.332937     -0.965288
  C      -4.187297      2.418731      0.170822
  O      -3.060670      2.421896      0.661656
  C      -5.232475      1.491870      0.715574
  C      -6.472350      1.283589      0.091492
  C      -7.365331      0.343065      0.594311
  C      -7.035019     -0.375776      1.739487
  F      -7.927480     -1.267110      2.195758
  C      -5.828689     -0.165382      2.428731
  C      -5.490931     -0.885820      3.692314
  O      -6.005380     -1.937372      4.060875
  N      -4.493409     -0.249660      4.410627
  C      -4.002061     -0.694557      5.589196
  C      -4.944468      0.762668      1.873698
  C      -7.288768     11.600449      0.300979
  C      -6.931411     10.132680      0.209390
  O      -7.163862      9.492233     -0.812004
  C      -6.289882      9.482431      1.393554
  C      -5.987543     10.188414      2.570712
  C      -5.393958      9.537527      3.646615
  C      -5.092077      8.181964      3.540446
  F      -4.545546      7.593868      4.628564
  C      -5.368804      7.436338      2.383132
  C      -5.089711      5.967303      2.206917
  O      -5.757439      5.319034      1.388982
  N      -4.034155      5.477845      2.947688
  C      -4.049674      4.182432      3.182385
  C      -5.982603      8.118362      1.328212
  C     -13.160096     -1.345813      2.516289
  C     -12.104131     -1.109634      3.575919
  O     -12.070835     -1.800245      4.590844
  C     -11.107581     -0.019051      3.353273
  C     -11.118787      0.785728      2.200268
  C     -10.170551      1.788866      2.032703
  C      -9.198462      1.971661      3.013526
  F      -8.301623      2.963405      2.816236
  C      -9.151506      1.197881      4.181785
  C      -8.161802      1.424121      5.295582
  O      -8.548338      1.317053      6.469923
  N      -6.880936      1.692448      4.889162
  C      -6.158666      2.430341      5.713308
  C     -10.132989      0.215704      4.331713
  H      -5.336979      4.032022     -0.625090
  H      -3.671933      3.898839     -1.273915
  H      -4.954570      2.769265     -1.822293
  H      -6.742572      1.848314     -0.800481
  H      -8.331225      0.162305      0.123511
  H      -4.279927     -1.640908      6.069809
  H      -3.914419      0.873434      2.263847
  H      -7.981499     11.784554      1.136106
  H      -6.390840     12.209756      0.485608
  H      -7.755896     11.914025     -0.638482
  H      -6.219137     11.250132      2.657639
  H      -5.165245     10.059496      4.576180
  H      -4.943510      3.580411      2.952270
  H      -6.227046      7.559936      0.423925
  H     -13.806647     -2.170543      2.834244
  H     -12.695311     -1.595411      1.550325
  H     -13.767677     -0.441582      2.359827
  H     -11.874465      0.638423      1.428426
  H     -10.168058      2.437021      1.155840
  H      -6.673625      2.998449      6.511201
  H     -10.135427     -0.388639      5.239650
  N      -1.856633      0.912333      3.563851
  N      -0.757887      0.685472      3.063873
  H      -0.634712     -0.291320      2.743691
89
Coordinates from ORCA-job orca E -6724.216948561391
  N      -3.147957      0.196586      6.000285
  Mo     -3.326607      1.561157      4.401110
  N      -4.849280      2.588091      5.618501
  C      -4.263805      3.678081      6.392767
  C      -2.915864      3.253481      6.954694
  N      -2.062083      2.505036      5.957576
  C      -1.284054      1.440798      6.675515
  C      -2.233909      0.316874      7.099544
  C      -1.118503      3.398121      5.203214
  C      -1.879666      4.274097      4.215191
  N      -3.040859      3.524409      3.741938
  H      -1.665525     -0.609811      7.276759
  H      -2.773941      0.559436      8.029967
  H      -0.544142      1.049762      5.966201
  H      -0.754528      1.883254      7.533920
  H      -2.229280      5.214377      4.671176
  H      -1.213911      4.554767      3.383316
  H      -0.540616      4.003480      5.920020
  H      -0.425850      2.735459      4.670309
  H      -4.913086      3.965088      7.237561
  H      -4.151573      4.576088      5.762770
  H      -3.086074      2.574232      7.798195
  H      -2.339767      4.115741      7.324121
  C      -4.565331      3.347263     -0.957920
  C      -4.193051      2.429039      0.174112
  O      -3.067020      2.434191      0.666340
  C      -5.236464      1.498731      0.716347
  C      -6.475538      1.288931      0.091141
  C      -7.366461      0.345028      0.591299
  C      -7.034942     -0.375632      1.734959
  F      -7.925101     -1.270778      2.188412
  C      -5.829629     -0.163660      2.425464
  C      -5.490492     -0.886643      3.687155
  O      -6.002470     -1.940406      4.052815
  N      -4.495309     -0.249380      4.407699
  C      -4.002178     -0.696740      5.584587
  C      -4.947462      0.767937      1.873171
  C      -7.271840     11.606038      0.287877
  C      -6.920168     10.136571      0.201531
  O      -7.154901      9.493385     -0.817689
  C      -6.281329      9.488058      1.388096
  C      -5.975905     10.197040      2.562675
  C      -5.385232      9.547514      3.641047
  C      -5.089346      8.190272      3.539859
  F      -4.545334      7.603395      4.629927
  C      -5.369489      7.441629      2.385368
  C      -5.096730      5.970762      2.214787
  O      -5.770580      5.321482      1.402736
  N      -4.039339      5.481302      2.953301
  C      -4.054788      4.185569      3.187497
  C      -5.980267      8.122342      1.327883
  C     -13.156369     -1.360750      2.521016
  C     -12.101010     -1.121490      3.580574
  O     -12.066717     -1.810845      4.596324
  C     -11.106380     -0.029382      3.356924
  C     -11.118212      0.773472      2.202610
  C     -10.171550      1.777923      2.033952
  C      -9.200488      1.964016      3.015110
  F      -8.304652      2.956405      2.816697
  C      -9.152865      1.192088      4.184618
  C      -8.163696      1.421592      5.298291
  O      -8.550822      1.317188      6.472673
  N      -6.883014      1.690410      4.891895
  C      -6.160973      2.428494      5.716168
  C     -10.132779      0.208566      4.335610
  H      -5.346036      4.043510     -0.614005
  H      -3.681393      3.915894     -1.265115
  H      -4.962686      2.786744     -1.816894
  H      -6.746611      1.854845     -0.799791
  H      -8.331558      0.162755      0.119425
  H      -4.277703     -1.645024      6.062734
  H      -3.917916      0.880799      2.264051
  H      -7.964896     11.795255      1.121634
  H      -6.371945     12.212697      0.471683
  H      -7.736784     11.918341     -0.653096
  H      -6.202771     11.260093      2.645708
  H      -5.154247     10.071962      4.568665
  H      -4.948906      3.583966      2.957493
  H      -6.227493      7.561866      0.425614
  H     -13.801446     -2.186370      2.839690
  H     -12.691029     -1.610389      1.555350
  H     -13.765554     -0.457786      2.363649
  H     -11.872974      0.623425      1.430380
  H     -10.169366      2.424275      1.155803
  H      -6.675965      2.996369      6.514177
  H     -10.134672     -0.394604      5.244284
  N      -1.860901      0.914435      3.561285
  N      -0.763036      0.686500      3.060014
  H      -0.641016     -0.290402      2.739719
89
Coordinates from ORCA-job orca E -6724.216951000577
  N      -3.146578      0.197753      6.001981
  Mo     -3.325544      1.560396      4.400990
  N      -4.847890      2.588502      5.617633
  C      -4.262416      3.678914      6.391246
  C      -2.914298      3.254804      6.953163
  N      -2.060797      2.505988      5.956289
  C      -1.282013      1.442466      6.674446
  C      -2.231397      0.318739      7.100217
  C      -1.117736      3.398599      5.200553
  C      -1.879237      4.273448      4.211859
  N      -3.039871      3.522684      3.738512
  H      -1.662665     -0.607765      7.277305
  H      -2.770394      0.561832      8.031104
  H      -0.542821      1.051095      5.964606
  H      -0.751766      1.885737      7.531986
  H      -2.229683      5.213729      4.667100
  H      -1.213341      4.553752      3.379974
  H      -0.539716      4.004794      5.916549
  H      -0.425125      2.735646      4.667938
  H      -4.911599      3.966236      7.236020
  H      -4.150546      4.576827      5.761002
  H      -3.084356      2.575931      7.797026
  H      -2.338185      4.117251      7.322149
  C      -4.561159      3.342652     -0.957278
  C      -4.189869      2.424555      0.175073
  O      -3.063019      2.426936      0.665468
  C      -5.234180      1.495666      0.718184
  C      -6.473757      1.286768      0.093660
  C      -7.365417      0.343960      0.594659
  C      -7.033891     -0.376749      1.738268
  F      -7.924747     -1.270589      2.192944
  C      -5.828038     -0.165623      2.428038
  C      -5.488503     -0.888594      3.689688
  O      -5.999707     -1.942701      4.055355
  N      -4.494103     -0.250200      4.410245
  C      -3.999921     -0.696740      5.586913
  C      -4.945298      0.765083      1.875206
  C      -7.278107     11.603030      0.291306
  C      -6.925241     10.133922      0.203897
  O      -7.159084      9.491362     -0.815880
  C      -6.286027      9.485026      1.390053
  C      -5.981471     10.193313      2.565276
  C      -5.390692      9.543344      3.643315
  C      -5.093748      8.186417      3.541176
  F      -4.550015      7.599048      4.631125
  C      -5.372941      7.438492      2.386005
  C      -5.098956      5.968029      2.214268
  O      -5.772003      5.318818      1.401478
  N      -4.040721      5.479244      2.951995
  C      -4.054831      4.183332      3.185393
  C      -5.983936      8.119588      1.328894
  C     -13.157327     -1.352380      2.516269
  C     -12.101608     -1.115305      3.575955
  O     -12.067638     -1.806059      4.590767
  C     -11.106532     -0.023291      3.353832
  C     -11.118345      0.781527      2.200904
  C     -10.171364      1.785964      2.033772
  C      -9.199934      1.969949      3.014944
  F      -8.303884      2.962447      2.818209
  C      -9.152370      1.196040      4.183116
  C      -8.162909      1.423574      5.296926
  O      -8.549955      1.317904      6.471224
  N      -6.881978      1.691667      4.890716
  C      -6.159690      2.429365      5.715064
  C     -10.132595      0.212657      4.332692
  H      -5.338354      4.042451     -0.612377
  H      -3.675665      3.907372     -1.267348
  H      -4.962818      2.782708     -1.814661
  H      -6.744766      1.852533     -0.797385
  H      -8.330884      0.162462      0.123254
  H      -4.274202     -1.645100      6.065620
  H      -3.915365      0.876755      2.265438
  H      -7.972186     11.790584      1.124573
  H      -6.378998     12.210326      0.476723
  H      -7.742436     11.915928     -0.649775
  H      -6.209183     11.256116      2.649100
  H      -5.160507     10.067218      4.571444
  H      -4.948630      3.581076      2.955874
  H      -6.230613      7.559606      0.426147
  H     -13.802797     -2.178104      2.833842
  H     -12.692357     -1.600835      1.550114
  H     -13.766080     -0.448838      2.360368
  H     -11.873400      0.633082      1.428655
  H     -10.169356      2.434009      1.156843
  H      -6.674538      2.997895      6.512712
  H     -10.134665     -0.392056      5.240382
  N      -1.859991      0.911438      3.562725
  N      -0.762157      0.680746      3.062691
  H      -0.640575     -0.297491      2.746329
89
Coordinates from ORCA-job orca E -6724.216952218982
  N      -3.145036      0.200814      6.005700
  Mo     -3.323797      1.559848      4.401270
  N      -4.845732      2.590838      5.615499
  C      -4.260035      3.682240      6.387546
  C      -2.911932      3.258770      6.950078
  N      -2.058751      2.508465      5.954302
  C      -1.279218      1.446169      6.673745
  C      -2.228014      0.323036      7.102271
  C      -1.116215      3.399808      5.196583
  C      -1.878076      4.272823      4.206663
  N      -3.037731      3.520423      3.733253
  H      -1.659100     -0.603262      7.279816
  H      -2.765629      0.567606      8.033568
  H      -0.540710      1.053795      5.963765
  H      -0.748354      1.891103      7.530033
  H      -2.229774      5.213228      4.660650
  H      -1.211994      4.552892      3.374840
  H      -0.538030      4.007447      5.911241
  H      -0.423610      2.736220      4.664752
  H      -4.909124      3.970953      7.231914
  H      -4.148038      4.579206      5.755934
  H      -3.082137      2.581067      7.794833
  H      -2.335754      4.121639      7.317984
  C      -4.557488      3.331710     -0.959694
  C      -4.185932      2.413685      0.172513
  O      -3.058487      2.415018      0.661536
  C      -5.230894      1.487000      0.718244
  C      -6.471249      1.278443      0.095139
  C      -7.363828      0.337831      0.598691
  C      -7.032255     -0.381065      1.743390
  F      -7.923984     -1.272585      2.200957
  C      -5.825599     -0.170063      2.431769
  C      -5.486174     -0.890860      3.694707
  O      -5.996227     -1.945271      4.061183
  N      -4.492857     -0.250587      4.415042
  C      -3.997467     -0.695435      5.591737
  C      -4.942029      0.758401      1.876550
  C      -7.289278     11.600707      0.302913
  C      -6.932942     10.132684      0.211337
  O      -7.166375      9.492151     -0.809779
  C      -6.293203      9.481669      1.396044
  C      -5.990930     10.187191      2.573516
  C      -5.399663      9.535294      3.650085
  C      -5.099854      8.179288      3.544254
  F      -4.555857      7.589953      4.633019
  C      -5.376605      7.434112      2.386703
  C      -5.099498      5.964643      2.211167
  O      -5.770480      5.316134      1.396098
  N      -4.040822      5.476187      2.948356
  C      -4.053377      4.180128      3.180725
  C      -5.988347      8.117035      1.331187
  C     -13.160448     -1.337865      2.511387
  C     -12.105417     -1.101694      3.571951
  O     -12.074800     -1.790472      4.588210
  C     -11.107009     -0.012885      3.349049
  C     -11.115544      0.790221      2.194903
  C     -10.165679      1.791873      2.027185
  C      -9.194738      1.974723      3.009049
  F      -8.295909      2.964621      2.811816
  C      -9.150413      1.202455      4.178465
  C      -8.161711      1.429230      5.293115
  O      -8.549984      1.324927      6.467125
  N      -6.879999      1.695216      4.887834
  C      -6.157768      2.433117      5.712024
  C     -10.133353      0.221885      4.328486
  H      -5.330752      4.034942     -0.612783
  H      -3.670850      3.892527     -1.273611
  H      -4.964450      2.772491     -1.815031
  H      -6.742285      1.842827     -0.796775
  H      -8.329931      0.156888      0.128430
  H      -4.270193     -1.643651      6.071597
  H      -3.911656      0.869215      2.265969
  H      -7.984579     11.783876      1.136156
  H      -6.391847     12.209601      0.491079
  H      -7.753597     11.915366     -0.637577
  H      -6.220840     11.249287      2.660229
  H      -5.171306     10.056902      4.579936
  H      -4.946630      3.576943      2.951521
  H      -6.233329      7.559048      0.426763
  H     -13.808777     -2.161000      2.829863
  H     -12.695031     -1.589747      1.546327
  H     -13.766335     -0.432859      2.352816
  H     -11.870233      0.642598      1.422176
  H     -10.161095      2.438625      1.149306
  H      -6.672647      3.003079      6.508635
  H     -10.138094     -0.381384      5.237140
  N      -1.858393      0.906755      3.566042
  N      -0.760425      0.671555      3.068386
  H      -0.639468     -0.309076      2.759228
89
Coordinates from ORCA-job orca E -6724.216953391710
  N      -3.144876      0.202119      6.007500
  Mo     -3.323514      1.559675      4.401526
  N      -4.845053      2.591928      5.614664
  C      -4.258944      3.683734      6.385961
  C      -2.910611      3.260545      6.948202
  N      -2.057866      2.509511      5.952679
  C      -1.277824      1.447721      6.672631
  C      -2.226226      0.324823      7.102730
  C      -1.115867      3.400087      5.193658
  C      -1.878315      4.272438      4.203601
  N      -3.037972      3.519537      3.730976
  H      -1.657343     -0.601450      7.280433
  H      -2.762870      0.570329      8.034368
  H      -0.539729      1.054816      5.962507
  H      -0.746569      1.893527      7.528207
  H      -2.230120      5.212987      4.657274
  H      -1.212688      4.552692      3.371467
  H      -0.537079      4.008371      5.907301
  H      -0.423631      2.736088      4.661880
  H      -4.907642      3.973046      7.230402
  H      -4.147060      4.580090      5.753461
  H      -3.080556      2.583367      7.793412
  H      -2.334436      4.123693      7.315451
  C      -4.557438      3.329684     -0.958558
  C      -4.185249      2.411138      0.172991
  O      -3.057405      2.411917      0.661007
  C      -5.229860      1.484282      0.719100
  C      -6.470357      1.275467      0.096337
  C      -7.362961      0.335169      0.600469
  C      -7.031206     -0.383123      1.745507
  F      -7.923026     -1.274197      2.203816
  C      -5.824230     -0.172047      2.433351
  C      -5.484575     -0.892363      3.696408
  O      -5.994034     -1.947118      4.062898
  N      -4.492601     -0.250880      4.417355
  C      -3.996124     -0.695313      5.593743
  C      -4.940765      0.756114      1.877597
  C      -7.288539     11.601772      0.305569
  C      -6.933889     10.133362      0.213353
  O      -7.163702      9.494726     -0.809774
  C      -6.295697      9.480850      1.398037
  C      -5.995857     10.184662      2.577135
  C      -5.406081      9.531434      3.653696
  C      -5.105175      8.175820      3.546114
  F      -4.562441      7.584999      4.634705
  C      -5.379469      7.432340      2.386888
  C      -5.101154      5.963218      2.209920
  O      -5.771912      5.314983      1.394492
  N      -4.042117      5.474902      2.946590
  C      -4.054157      4.178860      3.178896
  C      -5.989879      8.116520      1.331440
  C     -13.160516     -1.334663      2.509918
  C     -12.105388     -1.098561      3.570395
  O     -12.074923     -1.787178      4.586779
  C     -11.106794     -0.009927      3.347376
  C     -11.115427      0.793299      2.193291
  C     -10.165321      1.794762      2.025457
  C      -9.194089      1.977218      3.007150
  F      -8.295134      2.967005      2.809892
  C      -9.149751      1.204950      4.176498
  C      -8.161150      1.431444      5.291364
  O      -8.549606      1.327056      6.465318
  N      -6.879248      1.697102      4.886276
  C      -6.157227      2.435101      5.710646
  C     -10.132916      0.224590      4.326628
  H      -5.328347      4.034503     -0.609544
  H      -3.670382      3.888666     -1.274570
  H      -4.967759      2.771496     -1.812962
  H      -6.741511      1.839462     -0.795796
  H      -8.329213      0.154225      0.130520
  H      -4.267182     -1.643983      6.073562
  H      -3.910457      0.867172      2.267113
  H      -7.986463     11.784708      1.136674
  H      -6.391030     12.209367      0.497558
  H      -7.749341     11.918129     -0.636067
  H      -6.226619     11.246461      2.665143
  H      -5.179715     10.051641      4.584809
  H      -4.947360      3.575429      2.950268
  H      -6.232972      7.559780      0.425747
  H     -13.809002     -2.157592      2.828586
  H     -12.695272     -1.586810      1.544842
  H     -13.766202     -0.429531      2.351299
  H     -11.870337      0.645961      1.420720
  H     -10.160736      2.441634      1.147653
  H      -6.672204      3.005413      6.506930
  H     -10.137695     -0.378654      5.235289
  N      -1.858496      0.903983      3.567631
  N      -0.760659      0.665232      3.071345
  H      -0.640872     -0.317053      2.766934
