92
Coordinates from ORCA-job orca E -6779.800636315486
  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
  H      -1.334235      2.407218      3.329870
  H      -2.463158      2.841946      2.241009
  H      -2.253973      1.271425      2.613539
  N      -4.835198      1.575694      2.954556
  N      -5.578375      1.035730      1.871723
92
Coordinates from ORCA-job orca E -6779.848033994602
  N      -3.575358      0.246376      4.800883
  Mo     -3.718901      2.355567      4.605797
  N      -5.049995      2.554214      6.252402
  C      -4.372717      3.012031      7.452961
  C      -3.069136      2.233627      7.669222
  N      -2.272439      2.049622      6.422494
  C      -1.762809      0.667997      6.346104
  C      -2.905405     -0.276323      5.980422
  C      -1.167018      3.033970      6.356394
  C      -1.750395      4.415556      6.009368
  N      -2.850130      4.087451      5.150542
  H      -2.498840     -1.281864      5.800167
  H      -3.632935     -0.355380      6.803403
  H      -1.012197      0.622598      5.547529
  H      -1.293573      0.355787      7.291216
  H      -2.087414      4.962019      6.903003
  H      -1.006462      5.040608      5.495491
  H      -0.602032      3.061622      7.298676
  H      -0.491332      2.729931      5.548278
  H      -5.005385      2.886224      8.345083
  H      -4.171096      4.091154      7.353134
  H      -3.334260      1.248677      8.065727
  H      -2.469524      2.747184      8.432995
  C      -4.259376      4.816744     -1.145501
  C      -4.402080      3.811795     -0.041479
  O      -4.214183      4.101901      1.145550
  C      -4.796257      2.429638     -0.390009
  C      -5.482760      2.065499     -1.553007
  C      -5.899701      0.747973     -1.724942
  C      -5.649821     -0.206086     -0.737766
  F      -6.134461     -1.448669     -0.923129
  C      -4.955460      0.106825      0.432737
  C      -4.691592     -0.851516      1.570158
  O      -4.756962     -2.071963      1.507320
  N      -4.398280     -0.125465      2.721259
  C      -3.864699     -0.599018      3.832649
  C      -4.516709      1.441189      0.570913
  C      -7.711335     10.234522     -0.505749
  C      -7.255450      8.891712     -0.009600
  O      -7.478641      7.857089     -0.620723
  C      -6.496381      8.856067      1.283953
  C      -6.004187      9.999499      1.924498
  C      -5.297231      9.886754      3.113426
  C      -5.063392      8.631292      3.658105
  F      -4.397484      8.567877      4.828013
  C      -5.537804      7.464002      3.044997
  C      -5.301912      6.087489      3.550579
  O      -6.116993      5.180763      3.344450
  N      -4.112442      5.915054      4.233453
  C      -3.776514      4.685858      4.486336
  C      -6.264547      7.608411      1.864032
  C     -13.773356     -0.838631      4.102516
  C     -12.754195     -0.135049      4.955236
  O     -12.987580      0.215282      6.100842
  C     -11.408954      0.128227      4.339359
  C     -10.980131     -0.467561      3.147643
  C      -9.718701     -0.181733      2.644554
  C      -8.886575      0.687325      3.335654
  F      -7.670187      0.957044      2.781943
  C      -9.270777      1.300978      4.528021
  C      -8.434773      2.238727      5.345501
  O      -8.977375      3.136422      6.002754
  N      -7.090082      2.013394      5.292337
  C      -6.360942      2.486492      6.285579
  C     -10.549479      1.004934      5.003820
  H      -5.254062      5.093624     -1.511881
  H      -3.768671      5.716198     -0.769750
  H      -3.696744      4.392176     -1.979768
  H      -5.713857      2.800635     -2.315364
  H      -6.439475      0.444509     -2.615190
  H      -3.621085     -1.666277      3.933065
  H      -3.930638      1.699072      1.424961
  H      -8.277560     10.755356      0.270328
  H      -6.840815     10.844827     -0.764259
  H      -8.331043     10.102962     -1.393993
  H      -6.166361     10.984267      1.501784
  H      -4.919542     10.762864      3.629347
  H      -4.469145      3.869258      4.019263
  H      -6.650689      6.714181      1.384188
  H     -14.732969     -0.851265      4.621703
  H     -13.452328     -1.869223      3.923438
  H     -13.876447     -0.337957      3.136970
  H     -11.617829     -1.155940      2.605355
  H      -9.362548     -0.622637      1.719537
  H      -6.884567      2.787708      7.211091
  H     -10.880112      1.478203      5.923160
  N      -2.256190      2.183898      3.028983
  H      -1.302778      2.389680      3.339136
  H      -2.442324      2.822204      2.249736
  H      -2.221801      1.245440      2.624489
  N      -4.841107      1.559211      3.008061
  N      -5.610615      1.091799      1.932188
92
Coordinates from ORCA-job orca E -6779.886855411571
  N      -3.563402      0.209738      4.839450
  Mo     -3.722623      2.319651      4.618407
  N      -5.039901      2.525444      6.277347
  C      -4.354786      2.991657      7.476299
  C      -3.052117      2.217694      7.689591
  N      -2.259885      2.026549      6.432563
  C      -1.745643      0.641027      6.365004
  C      -2.885064     -0.307779      6.019344
  C      -1.153035      3.014332      6.346343
  C      -1.735456      4.391616      5.990088
  N      -2.844016      4.061687      5.142061
  H      -2.476499     -1.314937      5.844579
  H      -3.606088     -0.382474      6.849723
  H      -0.999319      0.593378      5.560467
  H      -1.266224      0.340318      7.311202
  H      -2.066215      4.947291      6.881867
  H      -0.992887      5.011386      5.465027
  H      -0.579761      3.048432      7.285327
  H      -0.483476      2.699114      5.535658
  H      -4.982432      2.869218      8.373801
  H      -4.152031      4.071393      7.372414
  H      -3.310261      1.231375      8.091947
  H      -2.445394      2.735825      8.447724
  C      -4.232576      4.914938     -1.092553
  C      -4.359186      3.888893      0.001465
  O      -4.108195      4.161235      1.184561
  C      -4.805235      2.524898     -0.349472
  C      -5.536802      2.189336     -1.494655
  C      -5.990069      0.877924     -1.671243
  C      -5.732581     -0.101488     -0.705772
  F      -6.253447     -1.333185     -0.900577
  C      -5.001688      0.168314      0.454898
  C      -4.732344     -0.824371      1.571115
  O      -4.818039     -2.043472      1.500651
  N      -4.398733     -0.139269      2.764514
  C      -3.861518     -0.639364      3.866947
  C      -4.528800      1.508390      0.596770
  C      -7.702375     10.175691     -0.601965
  C      -7.251603      8.835803     -0.077428
  O      -7.485668      7.791976     -0.678527
  C      -6.492446      8.815238      1.216847
  C      -5.994310      9.972809      1.834485
  C      -5.284077      9.882944      3.026675
  C      -5.054209      8.634699      3.597137
  F      -4.385456      8.599872      4.767525
  C      -5.534487      7.452105      3.009891
  C      -5.308769      6.074998      3.536854
  O      -6.138022      5.183447      3.336668
  N      -4.110025      5.897726      4.220340
  C      -3.780635      4.664709      4.477605
  C      -6.263794      7.576313      1.824595
  C     -13.763071     -0.902185      4.052221
  C     -12.753011     -0.212048      4.936271
  O     -13.006211      0.085965      6.099344
  C     -11.411770      0.101239      4.339379
  C     -10.973080     -0.442102      3.121086
  C      -9.714655     -0.118252      2.626215
  C      -8.893832      0.738056      3.353309
  F      -7.689170      1.048926      2.810376
  C      -9.286936      1.300244      4.573512
  C      -8.450681      2.219799      5.415941
  O      -9.002452      3.094915      6.105357
  N      -7.102298      1.995995      5.336150
  C      -6.364151      2.456589      6.324831
  C     -10.563007      0.966996      5.039457
  H      -5.235072      5.231401     -1.414961
  H      -3.698899      5.793735     -0.718449
  H      -3.716408      4.492882     -1.962443
  H      -5.773533      2.941082     -2.244684
  H      -6.564152      0.598115     -2.552298
  H      -3.631582     -1.709340      3.952813
  H      -3.912352      1.741065      1.426205
  H      -8.268370     10.719209      0.164368
  H      -6.827261     10.781468     -0.872957
  H      -8.323746     10.029201     -1.490155
  H      -6.154391     10.952733      1.389683
  H      -4.900814     10.771003      3.525756
  H      -4.489089      3.846813      4.014965
  H      -6.654835      6.671300      1.362499
  H     -14.725189     -0.952384      4.570589
  H     -13.424572     -1.923165      3.830076
  H     -13.876384     -0.366530      3.102186
  H     -11.604421     -1.120466      2.551077
  H      -9.352416     -0.517946      1.680703
  H      -6.871555      2.758882      7.260494
  H     -10.900544      1.400640      5.979207
  N      -2.235150      2.153994      3.022399
  H      -1.278763      2.365269      3.326113
  H      -2.429747      2.793351      2.242496
  H      -2.196685      1.212456      2.618920
  N      -4.848244      1.542212      3.051435
  N      -5.630314      1.160347      2.011074
92
Coordinates from ORCA-job orca E -6779.924803846888
  N      -3.557383      0.175730      4.872035
  Mo     -3.729133      2.285839      4.626861
  N      -5.031812      2.498271      6.295507
  C      -4.339489      2.971527      7.491808
  C      -3.037413      2.201308      7.701928
  N      -2.250820      2.003410      6.436330
  C      -1.733061      0.615075      6.377558
  C      -2.871498     -0.336739      6.051387
  C      -1.143422      2.993162      6.330739
  C      -1.725583      4.366426      5.966226
  N      -2.842608      4.035740      5.128709
  H      -2.462654     -1.345359      5.881829
  H      -3.585985     -0.406172      6.888886
  H      -0.991519      0.564288      5.567496
  H      -1.244045      0.325499      7.324029
  H      -2.049849      4.930730      6.855947
  H      -0.984905      4.980715      5.430308
  H      -0.562116      3.033484      7.265811
  H      -0.480344      2.667458      5.517765
  H      -4.962171      2.852523      8.394049
  H      -4.135994      4.051526      7.383571
  H      -3.288929      1.214220      8.109530
  H      -2.423781      2.723204      8.453879
  C      -4.190211      5.019256     -1.018690
  C      -4.307565      3.971910      0.061097
  O      -3.999144      4.221342      1.237762
  C      -4.805940      2.629106     -0.296464
  C      -5.578602      2.329771     -1.426988
  C      -6.068603      1.029809     -1.610290
  C      -5.809387      0.024311     -0.668622
  F      -6.367847     -1.194142     -0.875330
  C      -5.046595      0.247792      0.482410
  C      -4.775833     -0.780254      1.575549
  O      -4.882777     -1.995457      1.490094
  N      -4.401526     -0.149316      2.808456
  C      -3.865020     -0.677697      3.895955
  C      -4.538993      1.586229      0.629156
  C      -7.695360     10.097535     -0.699173
  C      -7.247921      8.763760     -0.145844
  O      -7.489258      7.710875     -0.734354
  C      -6.490120      8.760766      1.148550
  C      -5.988554      9.931616      1.743191
  C      -5.276444      9.865060      2.937783
  C      -5.049462      8.625616      3.533096
  F      -4.378958      8.617258      4.703680
  C      -5.533145      7.429765      2.971546
  C      -5.315062      6.055061      3.520619
  O      -6.153412      5.173598      3.328672
  N      -4.108853      5.878067      4.204009
  C      -3.786706      4.643263      4.465333
  C      -6.263693      7.532496      1.782833
  C     -13.752064     -0.954461      4.017062
  C     -12.747137     -0.277147      4.923555
  O     -13.013057     -0.023680      6.098737
  C     -11.412003      0.076118      4.341651
  C     -10.968974     -0.422435      3.102480
  C      -9.715201     -0.068010      2.612959
  C      -8.901345      0.775723      3.367176
  F      -7.708268      1.119065      2.830776
  C      -9.298648      1.293935      4.609972
  C      -8.461213      2.197501      5.472002
  O      -9.018549      3.051148      6.187893
  N      -7.109599      1.977878      5.370428
  C      -6.365475      2.428741      6.355659
  C     -10.570559      0.930633      5.068833
  H      -5.195002      5.375555     -1.298908
  H      -3.614855      5.874001     -0.645305
  H      -3.719536      4.602161     -1.919498
  H      -5.816479      3.099714     -2.161783
  H      -6.673519      0.777144     -2.481928
  H      -3.649718     -1.750963      3.971019
  H      -3.896048      1.788874      1.439307
  H      -8.262018     10.661867      0.055420
  H      -6.817611     10.699096     -0.982088
  H      -8.316919      9.934064     -1.586453
  H      -6.147343     10.904810      1.277146
  H      -4.889595     10.763805      3.419950
  H      -4.510057      3.826361      4.007753
  H      -6.657522      6.617439      1.338638
  H     -14.713708     -1.034990      4.536343
  H     -13.400733     -1.965531      3.758751
  H     -13.876632     -0.390975      3.081543
  H     -11.596528     -1.090789      2.511662
  H      -9.351096     -0.432624      1.651396
  H      -6.858064      2.731567      7.299844
  H     -10.911255      1.330269      6.024725
  N      -2.220234      2.125522      3.012887
  H      -1.261786      2.341268      3.310553
  H      -2.423025      2.765905      2.233505
  H      -2.178951      1.181974      2.610820
  N      -4.863451      1.526632      3.082113
  N      -5.647135      1.238088      2.091330
92
Coordinates from ORCA-job orca E -6779.960377459804
  N      -3.550047      0.146144      4.896389
  Mo     -3.735155      2.258001      4.634740
  N      -5.023786      2.472399      6.312166
  C      -4.324606      2.949459      7.505788
  C      -3.022255      2.182838      7.710277
  N      -2.241738      1.982009      6.436508
  C      -1.719776      0.592337      6.382995
  C      -2.856916     -0.362645      6.073511
  C      -1.135188      2.973985      6.314656
  C      -1.718806      4.343952      5.946372
  N      -2.843682      4.014286      5.118591
  H      -2.447297     -1.371820      5.906558
  H      -3.564844     -0.429293      6.917452
  H      -0.983174      0.540655      5.567639
  H      -1.221373      0.311979      7.328541
  H      -2.036777      4.913870      6.835600
  H      -0.980784      4.954678      5.401456
  H      -0.545990      3.018466      7.245517
  H      -0.478517      2.640899      5.498733
  H      -4.942033      2.831501      8.412333
  H      -4.120925      4.029851      7.395731
  H      -3.266659      1.194301      8.120505
  H      -2.402027      2.706681      8.456767
  C      -4.152922      5.109699     -0.950970
  C      -4.258360      4.045102      0.116750
  O      -3.896157      4.274581      1.283249
  C      -4.802972      2.722070     -0.243082
  C      -5.614614      2.456249     -1.358842
  C      -6.135676      1.170341     -1.547096
  C      -5.872501      0.142363     -0.627398
  F      -6.464370     -1.062786     -0.843322
  C      -5.081814      0.324531      0.510752
  C      -4.809340     -0.736046      1.582106
  O      -4.935806     -1.946310      1.477007
  N      -4.399136     -0.159403      2.846837
  C      -3.864658     -0.711932      3.917312
  C      -4.543900      1.658598      0.660776
  C      -7.691182     10.005685     -0.789334
  C      -7.243362      8.681148     -0.207082
  O      -7.484707      7.619114     -0.782543
  C      -6.491144      8.698848      1.089051
  C      -5.992947      9.883351      1.662808
  C      -5.282743      9.841675      2.860818
  C      -5.055628      8.612504      3.479999
  F      -4.387090      8.630424      4.652145
  C      -5.536156      7.403902      2.941855
  C      -5.321522      6.033842      3.512474
  O      -6.163096      5.156868      3.326915
  N      -4.109870      5.862149      4.196551
  C      -3.793514      4.626666      4.459086
  C      -6.264201      7.482853      1.748696
  C     -13.744027     -0.984526      3.985005
  C     -12.739694     -0.324788      4.910016
  O     -13.011567     -0.115637      6.095041
  C     -11.411949      0.063055      4.340081
  C     -10.970399     -0.390490      3.081148
  C      -9.722445     -0.009178      2.595359
  C      -8.910927      0.817840      3.373706
  F      -7.729184      1.189760      2.840871
  C      -9.306921      1.291559      4.638272
  C      -8.466320      2.175856      5.520256
  O      -9.026192      3.005776      6.262808
  N      -7.112393      1.961648      5.398928
  C      -6.363428      2.401792      6.383414
  C     -10.573630      0.901973      5.091540
  H      -5.158294      5.499186     -1.189775
  H      -3.540948      5.942643     -0.582950
  H      -3.726430      4.698361     -1.878336
  H      -5.854302      3.242263     -2.078483
  H      -6.768633      0.942255     -2.407610
  H      -3.660018     -1.787793      3.985110
  H      -3.876741      1.832499      1.453054
  H      -8.262799     10.587040     -0.048739
  H      -6.813033     10.606117     -1.080966
  H      -8.309179      9.822921     -1.676802
  H      -6.152732     10.848439      1.176473
  H      -4.897582     10.751148      3.327631
  H      -4.530139      3.812664      4.005048
  H      -6.655142      6.557119      1.320880
  H     -14.702896     -1.092135      4.507065
  H     -13.384391     -1.984690      3.689931
  H     -13.880857     -0.393394      3.066162
  H     -11.597369     -1.045549      2.471709
  H      -9.360743     -0.338594      1.618471
  H      -6.842657      2.702509      7.335579
  H     -10.913424      1.267282      6.062966
  N      -2.206321      2.106906      3.003965
  H      -1.246755      2.326351      3.297113
  H      -2.416588      2.749750      2.227081
  H      -2.162099      1.162920      2.601185
  N      -4.883436      1.518860      3.103590
  N      -5.656087      1.314172      2.174011
92
Coordinates from ORCA-job orca E -6779.990097451895
  N      -3.530969      0.125231      4.912510
  Mo     -3.738940      2.239118      4.645047
  N      -5.018687      2.445399      6.326006
  C      -4.317762      2.924211      7.518706
  C      -3.011751      2.165448      7.718810
  N      -2.233987      1.969667      6.439974
  C      -1.701134      0.582828      6.387755
  C      -2.831681     -0.380345      6.086823
  C      -1.133706      2.968262      6.308577
  C      -1.725046      4.333995      5.940458
  N      -2.854098      4.003654      5.118442
  H      -2.415875     -1.386960      5.919220
  H      -3.534945     -0.451305      6.934523
  H      -0.967460      0.537147      5.569285
  H      -1.194629      0.311282      7.332015
  H      -2.041410      4.904423      6.830315
  H      -0.991487      4.946555      5.391121
  H      -0.539208      3.016414      7.236219
  H      -0.480113      2.633655      5.490681
  H      -4.932027      2.802369      8.427003
  H      -4.117700      4.005691      7.410654
  H      -3.245801      1.173723      8.127536
  H      -2.388949      2.690954      8.462279
  C      -4.155519      5.162555     -0.927259
  C      -4.233348      4.089207      0.135161
  O      -3.820029      4.309001      1.285748
  C      -4.806762      2.776890     -0.215478
  C      -5.651604      2.526458     -1.315393
  C      -6.183733      1.250745     -1.498662
  C      -5.902687      0.214391     -0.591625
  F      -6.508734     -0.985342     -0.806765
  C      -5.091464      0.378739      0.530820
  C      -4.808528     -0.703626      1.587890
  O      -4.944113     -1.909486      1.455280
  N      -4.376628     -0.172209      2.872392
  C      -3.843316     -0.736467      3.928265
  C      -4.544775      1.710479      0.673042
  C      -7.665848      9.931150     -0.858390
  C      -7.220442      8.615606     -0.251458
  O      -7.453960      7.547853     -0.818376
  C      -6.484086      8.649540      1.051106
  C      -5.995333      9.843443      1.613923
  C      -5.296269      9.819933      2.818653
  C      -5.072191      8.599004      3.455187
  F      -4.413952      8.634120      4.632974
  C      -5.544118      7.382652      2.930438
  C      -5.333025      6.017494      3.518098
  O      -6.172028      5.139058      3.332411
  N      -4.121457      5.854283      4.206492
  C      -3.807050      4.618689      4.465471
  C      -6.260713      7.443765      1.729459
  C     -13.745649     -0.991846      3.970398
  C     -12.730310     -0.360835      4.905541
  O     -12.990337     -0.204079      6.100477
  C     -11.416084      0.061292      4.336153
  C     -10.992296     -0.336383      3.052676
  C      -9.755840      0.073062      2.562452
  C      -8.936146      0.873178      3.360969
  F      -7.770018      1.275942      2.820569
  C      -9.314749      1.290871      4.652453
  C      -8.465300      2.145785      5.557495
  O      -9.021907      2.942043      6.334998
  N      -7.110306      1.942776      5.414547
  C      -6.358498      2.369442      6.403346
  C     -10.571203      0.874386      5.107969
  H      -5.164246      5.568365     -1.124594
  H      -3.518644      5.983433     -0.574234
  H      -3.770881      4.756504     -1.875719
  H      -5.901068      3.318841     -2.025146
  H      -6.838474      1.030922     -2.345217
  H      -3.639189     -1.813323      3.994802
  H      -3.858575      1.870502      1.451318
  H      -8.248257     10.523388     -0.134221
  H      -6.787124     10.532458     -1.148572
  H      -8.272518      9.732383     -1.750412
  H      -6.153315     10.801526      1.112736
  H      -4.917473     10.736253      3.277685
  H      -4.551791      3.808113      4.010316
  H      -6.644480      6.510963      1.310080
  H     -14.694564     -1.127765      4.504177
  H     -13.384764     -1.976890      3.627768
  H     -13.903308     -0.367028      3.076860
  H     -11.626256     -0.969904      2.427379
  H      -9.408933     -0.212414      1.566256
  H      -6.827974      2.662008      7.362649
  H     -10.898309      1.196765      6.099131
  N      -2.186338      2.109380      3.004638
  H      -1.228864      2.334994      3.298461
  H      -2.403569      2.756413      2.233032
  H      -2.134688      1.167575      2.598093
  N      -4.900244      1.521684      3.119473
  N      -5.658848      1.374391      2.244004
92
Coordinates from ORCA-job orca E -6780.015566667766
  N      -3.500406      0.112458      4.926666
  Mo     -3.738618      2.226992      4.661147
  N      -5.015893      2.418945      6.339762
  C      -4.318190      2.899468      7.533360
  C      -3.005625      2.152685      7.731965
  N      -2.226825      1.967307      6.451382
  C      -1.677197      0.586789      6.398780
  C      -2.796499     -0.389106      6.099185
  C      -1.137531      2.976746      6.316242
  C      -1.742037      4.336724      5.949876
  N      -2.871280      4.002086      5.129584
  H      -2.369822     -1.390626      5.929230
  H      -3.497344     -0.469714      6.947992
  H      -0.944180      0.552091      5.579490
  H      -1.164469      0.324583      7.342283
  H      -2.061838      4.904089      6.840484
  H      -1.014419      4.955752      5.399972
  H      -0.540689      3.029581      7.242113
  H      -0.483176      2.645239      5.497963
  H      -4.931748      2.770709      8.441050
  H      -4.125252      3.982548      7.429136
  H      -3.226933      1.156850      8.137015
  H      -2.384321      2.680851      8.474490
  C      -4.201850      5.167253     -0.970588
  C      -4.240384      4.097787      0.097325
  O      -3.786874      4.324743      1.229816
  C      -4.819785      2.781896     -0.231659
  C      -5.683923      2.519911     -1.318109
  C      -6.203836      1.243291     -1.484525
  C      -5.893712      0.216472     -0.575019
  F      -6.489662     -0.989592     -0.778586
  C      -5.074058      0.395388      0.535630
  C      -4.771851     -0.692195      1.592721
  O      -4.900001     -1.896350      1.430571
  N      -4.336626     -0.189310      2.885936
  C      -3.801597     -0.751412      3.935144
  C      -4.545207      1.730858      0.656455
  C      -7.624892      9.902190     -0.891688
  C      -7.187080      8.590887     -0.270225
  O      -7.411675      7.521900     -0.836133
  C      -6.470963      8.630310      1.041273
  C      -5.991238      9.827039      1.604824
  C      -5.307757      9.809434      2.817686
  C      -5.091374      8.591442      3.461463
  F      -4.447244      8.630715      4.646972
  C      -5.555453      7.373525      2.937959
  C      -5.350097      6.010722      3.534478
  O      -6.185204      5.129201      3.342453
  N      -4.142800      5.853115      4.229914
  C      -3.826084      4.616630      4.483147
  C      -6.256481      7.428800      1.727882
  C     -13.754941     -0.984831      3.968646
  C     -12.720603     -0.391453      4.907926
  O     -12.954622     -0.296496      6.112927
  C     -11.424973      0.069204      4.331213
  C     -11.031406     -0.259376      3.020008
  C      -9.811273      0.183664      2.520966
  C      -8.976414      0.948354      3.337776
  F      -7.830469      1.389299      2.784811
  C      -9.324659      1.295856      4.658685
  C      -8.462081      2.111544      5.589307
  O      -9.011635      2.864656      6.410017
  N      -7.106792      1.924300      5.422002
  C      -6.352829      2.334349      6.418302
  C     -10.566493      0.848139      5.121344
  H      -5.217446      5.569893     -1.135870
  H      -3.556002      5.990085     -0.640582
  H      -3.848699      4.760948     -1.930830
  H      -5.949786      3.305287     -2.028937
  H      -6.868957      1.009192     -2.318355
  H      -3.587249     -1.827335      4.007141
  H      -3.849994      1.899446      1.428272
  H      -8.218700     10.499311     -0.181426
  H      -6.743996     10.504319     -1.172101
  H      -8.217182      9.696056     -1.791152
  H      -6.143490     10.782002      1.097180
  H      -4.935187     10.727082      3.277800
  H      -4.572939      3.808602      4.024232
  H      -6.634367      6.494789      1.307402
  H     -14.687960     -1.153992      4.519686
  H     -13.397244     -1.948582      3.568093
  H     -13.940628     -0.320231      3.110246
  H     -11.677451     -0.864448      2.380082
  H      -9.488586     -0.046995      1.503205
  H      -6.816638      2.614140      7.383570
  H     -10.871426      1.117233      6.134909
  N      -2.161565      2.126552      3.017975
  H      -1.208563      2.360721      3.316482
  H      -2.385511      2.778086      2.252668
  H      -2.099215      1.188198      2.606406
  N      -4.910644      1.529925      3.135688
  N      -5.669804      1.409320      2.284150
92
Coordinates from ORCA-job orca E -6780.038933411516
  N      -3.466956      0.103007      4.939418
  Mo     -3.737135      2.216255      4.679186
  N      -5.011618      2.393845      6.354551
  C      -4.316253      2.876055      7.548041
  C      -2.996067      2.142305      7.744116
  N      -2.217489      1.968231      6.461921
  C      -1.649668      0.595369      6.407916
  C      -2.757177     -0.394393      6.109079
  C      -1.140962      2.989566      6.322764
  C      -1.760899      4.343015      5.959379
  N      -2.890651      4.002247      5.141678
  H      -2.318890     -1.390067      5.935326
  H      -3.454773     -0.486205      6.959266
  H      -0.918291      0.572544      5.587171
  H      -1.129867      0.342806      7.349895
  H      -2.083944      4.906421      6.851160
  H      -1.040856      4.969786      5.408593
  H      -0.541061      3.048141      7.246191
  H      -0.486009      2.662566      5.503579
  H      -4.928430      2.740357      8.455436
  H      -4.131480      3.960675      7.447062
  H      -3.203687      1.142653      8.145903
  H      -2.376346      2.673832      8.485021
  C      -4.264082      5.145213     -1.032209
  C      -4.260462      4.086256      0.045433
  O      -3.778203      4.328719      1.160777
  C      -4.832404      2.758436     -0.258822
  C      -5.705302      2.472481     -1.335333
  C      -6.202947      1.189375     -1.481962
  C      -5.862833      0.180119     -0.562891
  F      -6.437720     -1.035907     -0.753164
  C      -5.042129      0.388895      0.540236
  C      -4.720182     -0.695430      1.602560
  O      -4.834594     -1.898549      1.406773
  N      -4.293334     -0.208751      2.893374
  C      -3.755456     -0.760765      3.940822
  C      -4.542368      1.729655      0.636084
  C      -7.592805      9.888273     -0.903396
  C      -7.162113      8.579400     -0.273368
  O      -7.377750      7.510359     -0.840615
  C      -6.464462      8.621040      1.046581
  C      -5.993552      9.818626      1.614431
  C      -5.324591      9.802868      2.834465
  C      -5.114790      8.585979      3.481187
  F      -4.483897      8.625190      4.673865
  C      -5.571333      7.368163      2.954734
  C      -5.370106      6.007197      3.555987
  O      -6.200752      5.121396      3.357204
  N      -4.167961      5.853583      4.257141
  C      -3.847577      4.615426      4.503530
  C      -6.257908      7.421409      1.736797
  C     -13.763528     -0.960285      3.955735
  C     -12.710229     -0.410004      4.899599
  O     -12.915732     -0.382202      6.111462
  C     -11.432815      0.091625      4.318862
  C     -11.070222     -0.159536      2.982997
  C      -9.866298      0.320311      2.480791
  C      -9.016188      1.044018      3.317960
  F      -7.889404      1.527683      2.760080
  C      -9.332937      1.312240      4.664004
  C      -8.457354      2.081247      5.622570
  O      -8.998802      2.786347      6.487768
  N      -7.102351      1.910567      5.430383
  C      -6.344383      2.300940      6.434366
  C     -10.560053      0.830927      5.129280
  H      -5.288040      5.534185     -1.173701
  H      -3.619702      5.977693     -0.726390
  H      -3.932840      4.735674     -1.998243
  H      -5.988344      3.245183     -2.052340
  H      -6.870676      0.931317     -2.305593
  H      -3.525239     -1.834278      4.023013
  H      -3.844872      1.918426      1.408331
  H      -8.196712     10.486961     -0.204015
  H      -6.710250     10.491835     -1.172689
  H      -8.171724      9.678280     -1.809970
  H      -6.140853     10.772008      1.104015
  H      -4.958280     10.720295      3.298291
  H      -4.595062      3.810678      4.042341
  H      -6.630200      6.487734      1.312361
  H     -14.679958     -1.165897      4.520834
  H     -13.410775     -1.897453      3.494137
  H     -13.975995     -0.253510      3.139027
  H     -11.728376     -0.731765      2.326746
  H      -9.568047      0.151214      1.444408
  H      -6.803558      2.566271      7.405287
  H     -10.841876      1.040285      6.162904
  N      -2.143485      2.146425      3.030401
  H      -1.194504      2.389364      3.331556
  H      -2.376900      2.802073      2.272154
  H      -2.072284      1.211662      2.613832
  N      -4.923868      1.540665      3.153639
  N      -5.687574      1.427640      2.315086
92
Coordinates from ORCA-job orca E -6780.060461078769
  N      -3.432136      0.095513      4.949794
  Mo     -3.735247      2.205757      4.697164
  N      -5.004840      2.369797      6.370838
  C      -4.309294      2.853372      7.563025
  C      -2.981075      2.133022      7.753899
  N      -2.205183      1.970558      6.468939
  C      -1.618768      0.606071      6.412314
  C      -2.714612     -0.397540      6.115273
  C      -1.142300      3.004329      6.324728
  C      -1.779056      4.350654      5.966174
  N      -2.910315      4.002188      5.152880
  H      -2.264829     -1.387059      5.936408
  H      -3.407561     -0.501207      6.967711
  H      -0.890611      0.595022      5.588820
  H      -1.090610      0.362918      7.351781
  H      -2.104117      4.909517      6.859844
  H      -1.068240      4.985967      5.413534
  H      -0.537934      3.069207      7.244728
  H      -0.487737      2.683035      5.503373
  H      -4.918424      2.710905      8.471259
  H      -4.133380      3.939502      7.464595
  H      -3.174477      1.129842      8.153081
  H      -2.362237      2.668428      8.492266
  C      -4.340012      5.104718     -1.097605
  C      -4.291232      4.060095     -0.008662
  O      -3.786427      4.322470      1.090237
  C      -4.847218      2.715807     -0.285809
  C      -5.723160      2.399003     -1.352603
  C      -6.194270      1.105662     -1.477463
  C      -5.824510      0.117955     -0.545943
  F      -6.373800     -1.108849     -0.721619
  C      -5.004832      0.364414      0.551207
  C      -4.662099     -0.711559      1.619477
  O      -4.759705     -1.913939      1.391262
  N      -4.249665     -0.230260      2.896985
  C      -3.707655     -0.767481      3.945902
  C      -4.538357      1.711090      0.620795
  C      -7.566388      9.882502     -0.905143
  C      -7.142183      8.574996     -0.269643
  O      -7.347752      7.505931     -0.839867
  C      -6.462830      8.617604      1.059305
  C      -6.001664      9.815490      1.633732
  C      -5.347187      9.799884      2.861069
  C      -5.142732      8.583093      3.508806
  F      -4.525188      8.620862      4.708570
  C      -5.591055      7.365524      2.976659
  C      -5.392628      6.005837      3.579866
  O      -6.218462      5.115791      3.372898
  N      -4.195614      5.854328      4.286089
  C      -3.870941      4.613901      4.524442
  C      -6.263245      7.418373      1.751042
  C     -13.765327     -0.927005      3.922178
  C     -12.696399     -0.424218      4.874141
  O     -12.874614     -0.471658      6.088865
  C     -11.436789      0.124946      4.297466
  C     -11.102609     -0.037644      2.941251
  C      -9.914767      0.485330      2.444750
  C      -9.052238      1.162914      3.306641
  F      -7.944400      1.696647      2.755038
  C      -9.339670      1.340364      4.672648
  C      -8.452922      2.055819      5.661702
  O      -8.986803      2.706402      6.572585
  N      -7.098606      1.902805      5.444216
  C      -6.334151      2.269787      6.454353
  C     -10.552143      0.819848      5.132701
  H      -5.373506      5.473709     -1.218411
  H      -3.703515      5.951429     -0.816960
  H      -4.025612      4.690344     -2.066633
  H      -6.024361      3.155953     -2.078164
  H      -6.861211      0.819333     -2.291574
  H      -3.458750     -1.837334      4.041540
  H      -3.843906      1.927087      1.395217
  H      -8.180639     10.480422     -0.215026
  H      -6.682342     10.488297     -1.161842
  H      -8.131818      9.670645     -1.819257
  H      -6.144745     10.768293      1.122308
  H      -4.987994     10.716813      3.330133
  H      -4.618352      3.812911      4.063057
  H      -6.629118      6.485320      1.320995
  H     -14.665812     -1.175564      4.494721
  H     -13.415620     -1.830140      3.396277
  H     -14.003046     -0.175384      3.154673
  H     -11.770691     -0.573012      2.265226
  H      -9.639042      0.386743      1.393699
  H      -6.788394      2.519162      7.431329
  H     -10.812357      0.960869      6.182976
  N      -2.133472      2.166303      3.039068
  H      -1.187449      2.417615      3.340359
  H      -2.378282      2.825732      2.288276
  H      -2.055915      1.234929      2.617465
  N      -4.941605      1.553273      3.172702
  N      -5.707628      1.433381      2.347046
92
Coordinates from ORCA-job orca E -6780.080128288296
  N      -3.397027      0.089054      4.959762
  Mo     -3.731783      2.194858      4.716910
  N      -4.992195      2.347817      6.392687
  C      -4.292454      2.832154      7.581763
  C      -2.956438      2.124354      7.763167
  N      -2.187233      1.972771      6.473168
  C      -1.583503      0.616578      6.412331
  C      -2.669150     -0.399686      6.119519
  C      -1.137842      3.018487      6.321586
  C      -1.791710      4.357787      5.969937
  N      -2.926350      4.000728      5.164165
  H      -2.209267     -1.383276      5.934165
  H      -3.355370     -0.514706      6.975729
  H      -0.860882      0.616144      5.584158
  H      -1.045162      0.382126      7.347864
  H      -2.116223      4.912176      6.866337
  H      -1.091687      5.001583      5.413650
  H      -0.526732      3.089624      7.236575
  H      -0.485861      2.703185      5.496199
  H      -4.895927      2.683677      8.492675
  H      -4.125309      3.919640      7.484967
  H      -3.135638      1.118114      8.160584
  H      -2.336493      2.663607      8.497405
  C      -4.427174      5.048143     -1.160057
  C      -4.332832      4.019629     -0.060357
  O      -3.809639      4.303415      1.023194
  C      -4.867766      2.657742     -0.309680
  C      -5.742524      2.306143     -1.365881
  C      -6.185080      1.000592     -1.467356
  C      -5.787014      0.036960     -0.522294
  F      -6.308743     -1.200580     -0.681936
  C      -4.969434      0.325069      0.569282
  C      -4.604280     -0.738421      1.643943
  O      -4.681778     -1.941013      1.389735
  N      -4.209221     -0.253076      2.900605
  C      -3.661116     -0.773194      3.952985
  C      -4.537743      1.677741      0.612339
  C      -7.560566      9.867060     -0.898216
  C      -7.138950      8.561963     -0.257837
  O      -7.334309      7.491558     -0.829233
  C      -6.473920      8.608102      1.078274
  C      -6.023111      9.807643      1.657062
  C      -5.379632      9.794405      2.890047
  C      -5.176278      8.578608      3.539492
  F      -4.568967      8.617271      4.744423
  C      -5.615701      7.359724      3.003466
  C      -5.416100      6.002137      3.608658
  O      -6.236564      5.107211      3.395918
  N      -4.222336      5.853624      4.317621
  C      -3.893009      4.611165      4.547163
  C      -6.276926      7.409864      1.772031
  C     -13.752232     -0.876368      3.850140
  C     -12.672819     -0.429620      4.817118
  O     -12.827139     -0.566856      6.028118
  C     -11.430694      0.177237      4.259640
  C     -11.120388      0.121712      2.889423
  C      -9.948539      0.696745      2.413058
  C      -9.078092      1.318531      3.307809
  F      -7.989385      1.912315      2.778984
  C      -9.340566      1.386639      4.687272
  C      -8.445600      2.037243      5.711995
  O      -8.972797      2.622197      6.670407
  N      -7.092500      1.904607      5.469455
  C      -6.319164      2.243084      6.483920
  C     -10.538565      0.818660      5.128441
  H      -5.470078      5.394406     -1.261681
  H      -3.802283      5.910788     -0.904208
  H      -4.126314      4.628391     -2.130582
  H      -6.062417      3.044983     -2.101421
  H      -6.849209      0.684377     -2.272104
  H      -3.392591     -1.838455      4.062829
  H      -3.849583      1.926177      1.388627
  H      -8.183930     10.463252     -0.215518
  H      -6.676505     10.475976     -1.145248
  H      -8.114985      9.652378     -1.818031
  H      -6.165217     10.759388      1.144354
  H      -5.028139     10.712141      3.362420
  H      -4.640645      3.814084      4.088813
  H      -6.635575      6.476096      1.338352
  H     -14.638143     -1.177935      4.419310
  H     -13.401620     -1.733504      3.253612
  H     -14.013587     -0.074997      3.143648
  H     -11.794883     -0.369235      2.187289
  H      -9.692184      0.683153      1.353029
  H      -6.766903      2.474952      7.467841
  H     -10.780381      0.877033      6.190492
  N      -2.131554      2.182677      3.045220
  H      -1.187001      2.441099      3.343316
  H      -2.388624      2.845145      2.301746
  H      -2.051108      1.254173      2.618888
  N      -4.964028      1.566521      3.197137
  N      -5.733505      1.429030      2.381551
92
Coordinates from ORCA-job orca E -6780.097713781488
  N      -3.362448      0.081892      4.972821
  Mo     -3.728306      2.181555      4.739832
  N      -4.971070      2.327753      6.424408
  C      -4.260821      2.813669      7.606648
  C      -2.916905      2.117838      7.771997
  N      -2.161169      1.974969      6.472910
  C      -1.541492      0.626689      6.406605
  C      -2.619052     -0.401309      6.124387
  C      -1.125476      3.032048      6.307996
  C      -1.797373      4.364002      5.965122
  N      -2.938976      3.996748      5.172984
  H      -2.150983     -1.379535      5.931449
  H      -3.294537     -0.525902      6.987578
  H      -0.828477      0.634612      5.570292
  H      -0.989073      0.401444      7.335878
  H      -2.116731      4.915172      6.865156
  H      -1.110851      5.015421      5.401116
  H      -0.503367      3.110332      7.214922
  H      -0.480166      2.721896      5.475667
  H      -4.853982      2.660765      8.523518
  H      -4.102689      3.902343      7.509281
  H      -3.080879      1.109261      8.169691
  H      -2.292216      2.661637      8.498600
  C      -4.530298      4.979046     -1.204774
  C      -4.388085      3.966195     -0.096913
  O      -3.844821      4.270838      0.970377
  C      -4.902169      2.588432     -0.318179
  C      -5.777417      2.203929     -1.360342
  C      -6.194307      0.887194     -1.437902
  C      -5.768648     -0.053145     -0.482088
  F      -6.266002     -1.299833     -0.624386
  C      -4.948966      0.273995      0.600961
  C      -4.558916     -0.775558      1.678739
  O      -4.616117     -1.979364      1.407266
  N      -4.177476     -0.278472      2.911185
  C      -3.619366     -0.780842      3.966326
  C      -4.548239      1.631336      0.618760
  C      -7.574952      9.834646     -0.890024
  C      -7.152847      8.533668     -0.242913
  O      -7.338475      7.460280     -0.812326
  C      -6.498566      8.587089      1.098477
  C      -6.058048      9.790200      1.677707
  C      -5.422187      9.782997      2.914749
  C      -5.216627      8.569875      3.568269
  F      -4.616449      8.613127      4.776535
  C      -5.647205      7.347764      3.032169
  C      -5.443435      5.993484      3.641229
  O      -6.258845      5.093648      3.426593
  N      -4.249748      5.849314      4.349682
  C      -3.915316      4.605415      4.570475
  C      -6.300701      7.391433      1.796533
  C     -13.711860     -0.806288      3.717695
  C     -12.630863     -0.425889      4.710067
  O     -12.769351     -0.669887      5.906299
  C     -11.404923      0.249550      4.196184
  C     -11.109023      0.322835      2.823469
  C      -9.952344      0.959163      2.389574
  C      -9.082429      1.512726      3.328186
  F      -8.012223      2.176102      2.846508
  C      -9.329403      1.449753      4.709983
  C      -8.432689      2.022172      5.777404
  O      -8.956885      2.527003      6.782334
  N      -7.080704      1.914847      5.512848
  C      -6.296590      2.220535      6.529398
  C     -10.513677      0.825569      5.110526
  H      -5.581932      5.303137     -1.283685
  H      -3.917115      5.856940     -0.974446
  H      -4.245160      4.554330     -2.177597
  H      -6.117133      2.925067     -2.104238
  H      -6.858312      0.543965     -2.231396
  H      -3.331758     -1.840949      4.088877
  H      -3.864931      1.913617      1.393354
  H      -8.206207     10.429782     -0.214068
  H      -6.691891     10.446906     -1.131168
  H      -8.120737      9.614900     -1.813627
  H      -6.201762     10.739798      1.161935
  H      -5.078336     10.703334      3.387267
  H      -4.665093      3.811624      4.120737
  H      -6.651606      6.455007      1.362463
  H     -14.586135     -1.172106      4.266554
  H     -13.352893     -1.601561      3.045626
  H     -13.994473      0.048172      3.085832
  H     -11.783384     -0.114004      2.086676
  H      -9.708486      1.047302      1.330384
  H      -6.734819      2.433761      7.521577
  H     -10.744353      0.784308      6.175645
  N      -2.142341      2.191727      3.046239
  H      -1.196946      2.456427      3.334938
  H      -2.414364      2.855701      2.309778
  H      -2.063360      1.265031      2.616291
  N      -4.995074      1.577483      3.233143
  N      -5.767583      1.416626      2.431538
92
Coordinates from ORCA-job orca E -6780.113178068596
  N      -3.334746      0.076636      4.991072
  Mo     -3.728485      2.168601      4.766779
  N      -4.945189      2.314280      6.466240
  C      -4.218856      2.803436      7.637523
  C      -2.867558      2.117956      7.781075
  N      -2.131863      1.979837      6.469455
  C      -1.499111      0.638298      6.397478
  C      -2.571735     -0.399633      6.132554
  C      -1.109189      3.046372      6.285030
  C      -1.798500      4.371143      5.951632
  N      -2.950392      3.992804      5.179173
  H      -2.098543     -1.373799      5.931909
  H      -3.232942     -0.530361      7.005616
  H      -0.799394      0.650904      5.550083
  H      -0.929492      0.422835      7.318369
  H      -2.107895      4.921369      6.855566
  H      -1.127351      5.028140      5.375808
  H      -0.472308      3.132537      7.180870
  H      -0.474723      2.739153      5.443460
  H      -4.797345      2.648591      8.563382
  H      -4.069511      3.892976      7.536765
  H      -3.016270      1.108190      8.181502
  H      -2.234259      2.666830      8.496187
  C      -4.657950      4.893247     -1.240458
  C      -4.465201      3.897484     -0.125730
  O      -3.898987      4.224417      0.922811
  C      -4.959523      2.505814     -0.316272
  C      -5.838212      2.089710     -1.340141
  C      -6.232795      0.763301     -1.391540
  C      -5.779417     -0.153315     -0.426992
  F      -6.255592     -1.408199     -0.547773
  C      -4.952805      0.210870      0.643347
  C      -4.534706     -0.821551      1.722555
  O      -4.571028     -2.028104      1.446082
  N      -4.161697     -0.303804      2.931206
  C      -3.589535     -0.788177      3.988094
  C      -4.578971      1.571443      0.635375
  C      -7.593511      9.806382     -0.876964
  C      -7.172298      8.508799     -0.223411
  O      -7.352736      7.432570     -0.789394
  C      -6.524825      8.568791      1.121258
  C      -6.090416      9.774941      1.698757
  C      -5.458906      9.773506      2.938175
  C      -5.252199      8.563181      3.596315
  F      -4.656031      8.610709      4.806271
  C      -5.678063      7.338360      3.062303
  C      -5.471895      5.987315      3.675892
  O      -6.285299      5.085209      3.462712
  N      -4.276199      5.845105      4.381066
  C      -3.938576      4.599708      4.593771
  C      -6.326688      7.375728      1.824033
  C     -13.633085     -0.734811      3.530610
  C     -12.561114     -0.423151      4.555308
  O     -12.691605     -0.781083      5.723722
  C     -11.352185      0.327155      4.108651
  C     -11.060484      0.540158      2.749502
  C      -9.919914      1.242895      2.379594
  C      -9.061512      1.722696      3.367749
  F      -8.011231      2.459980      2.955705
  C      -9.303510      1.518042      4.736629
  C      -8.415225      2.007366      5.850202
  O      -8.943454      2.420540      6.894256
  N      -7.063460      1.932314      5.572351
  C      -6.269585      2.206651      6.589314
  C     -10.472931      0.832297      5.075272
  H      -5.717179      5.196179     -1.292931
  H      -4.056066      5.785611     -1.038188
  H      -4.391842      4.462191     -2.215675
  H      -6.199143      2.792711     -2.091227
  H      -6.900145      0.395289     -2.170933
  H      -3.284701     -1.843100      4.120878
  H      -3.898190      1.888826      1.403251
  H      -8.229170     10.402290     -0.206074
  H      -6.710450     10.419475     -1.115251
  H      -8.134004      9.582640     -1.802608
  H      -6.235093     10.722393      1.179607
  H      -5.119528     10.696234      3.409006
  H      -4.693266      3.808790      4.158279
  H      -6.672429      6.436643      1.391526
  H     -14.497395     -1.171934      4.041661
  H     -13.255489     -1.454134      2.787107
  H     -13.937377      0.167895      2.981535
  H     -11.726011      0.161703      1.973628
  H      -9.681171      1.440753      1.334304
  H      -6.696679      2.401616      7.589960
  H     -10.700734      0.682568      6.131207
  N      -2.168080      2.193439      3.044895
  H      -1.219811      2.463080      3.318411
  H      -2.456407      2.857133      2.314568
  H      -2.095032      1.267175      2.613307
  N      -5.037659      1.588361      3.282233
  N      -5.818357      1.399098      2.493930
92
Coordinates from ORCA-job orca E -6780.126534899607
  N      -3.323006      0.075413      5.007437
  Mo     -3.739150      2.159152      4.790918
  N      -4.925777      2.308885      6.507542
  C      -4.181226      2.802654      7.665706
  C      -2.823837      2.124930      7.785056
  N      -2.110988      1.987530      6.459775
  C      -1.469069      0.650661      6.382848
  C      -2.540034     -0.394348      6.138457
  C      -1.099195      3.060614      6.253247
  C      -1.802888      4.379218      5.929054
  N      -2.966676      3.991219      5.179079
  H      -2.065136     -1.366213      5.930827
  H      -3.185931     -0.527616      7.022359
  H      -0.783889      0.664213      5.523561
  H      -0.881934      0.444413      7.294641
  H      -2.099319      4.930466      6.836648
  H      -1.146725      5.039378      5.339673
  H      -0.446260      3.153988      7.136715
  H      -0.477719      2.753938      5.401831
  H      -4.742945      2.647556      8.601862
  H      -4.040186      3.892843      7.560057
  H      -2.959176      1.114895      8.189507
  H      -2.179591      2.678325      8.486823
  C      -4.784713      4.816853     -1.254054
  C      -4.543898      3.833622     -0.137966
  O      -3.951412      4.177726      0.890520
  C      -5.026236      2.432878     -0.301527
  C      -5.913798      1.996025     -1.305890
  C      -6.296836      0.664230     -1.335242
  C      -5.820534     -0.235054     -0.367558
  F      -6.285208     -1.494546     -0.468143
  C      -4.980287      0.154298      0.687403
  C      -4.536967     -0.864270      1.762133
  O      -4.557460     -2.073607      1.488508
  N      -4.165735     -0.322223      2.951505
  C      -3.579643     -0.792056      4.008352
  C      -4.621758      1.514901      0.659351
  C      -7.577365      9.803537     -0.875265
  C      -7.165618      8.506760     -0.214291
  O      -7.345848      7.428973     -0.777576
  C      -6.527822      8.569500      1.135105
  C      -6.094929      9.776617      1.711939
  C      -5.470876      9.778062      2.955311
  C      -5.270947      8.569495      3.618698
  F      -4.681874      8.618628      4.831982
  C      -5.696975      7.344076      3.085879
  C      -5.497593      5.994590      3.704174
  O      -6.314137      5.095893      3.490915
  N      -4.301044      5.847108      4.407370
  C      -3.965852      4.598818      4.611819
  C      -6.336967      7.378041      1.843127
  C     -13.533485     -0.703356      3.347746
  C     -12.479464     -0.441372      4.403984
  O     -12.610168     -0.888762      5.541435
  C     -11.287128      0.371679      4.027549
  C     -10.991122      0.697420      2.691768
  C      -9.866570      1.455943      2.387601
  C      -9.028483      1.879030      3.417940
  F      -7.996984      2.675134      3.077226
  C      -9.274522      1.560292      4.764518
  C      -8.402945      1.986203      5.916361
  O      -8.940648      2.318526      6.983877
  N      -7.050632      1.945729      5.634514
  C      -6.249689      2.201639      6.649423
  C     -10.428276      0.821725      5.039061
  H      -5.848951      5.104891     -1.275997
  H      -4.189765      5.719353     -1.077990
  H      -4.542441      4.381229     -2.233447
  H      -6.293279      2.686338     -2.059771
  H      -6.973017      0.280570     -2.099532
  H      -3.262630     -1.843050      4.147933
  H      -3.939685      1.860473      1.417692
  H      -8.215789     10.403714     -0.210748
  H      -6.690278     10.412758     -1.108686
  H      -8.111758      9.578923     -1.804281
  H      -6.234644     10.722792      1.188986
  H      -5.132586     10.701755      3.425215
  H      -4.728877      3.812165      4.193005
  H      -6.680098      6.437316      1.411455
  H     -14.390056     -1.200384      3.815397
  H     -13.129970     -1.354453      2.556464
  H     -13.857606      0.229721      2.864667
  H     -11.641150      0.363788      1.882738
  H      -9.626102      1.741492      1.363162
  H      -6.665529      2.382110      7.657528
  H     -10.659994      0.584093      6.077954
  N      -2.210221      2.192025      3.037437
  H      -1.257573      2.464494      3.292115
  H      -2.514743      2.854725      2.312632
  H      -2.146964      1.265172      2.605568
  N      -5.094134      1.608092      3.335013
  N      -5.879474      1.393581      2.566438
92
Coordinates from ORCA-job orca E -6780.138107895138
  N      -3.327645      0.084390      5.013348
  Mo     -3.757135      2.159993      4.807264
  N      -4.923338      2.313651      6.534819
  C      -4.166735      2.810458      7.684111
  C      -2.805539      2.136936      7.785402
  N      -2.108351      1.999618      6.450819
  C      -1.461548      0.665307      6.370296
  C      -2.533009     -0.382661      6.138096
  C      -1.103133      3.076404      6.230816
  C      -1.815530      4.391311      5.914127
  N      -2.987022      3.997372      5.179381
  H      -2.058794     -1.353638      5.924974
  H      -3.169451     -0.517026      7.028462
  H      -0.785525      0.678499      5.503673
  H      -0.863795      0.464171      7.276134
  H      -2.102942      4.942750      6.824495
  H      -1.169363      5.054055      5.316575
  H      -0.439627      3.173290      7.105947
  H      -0.490331      2.770418      5.372811
  H      -4.716365      2.654344      8.627329
  H      -4.032356      3.901235      7.575952
  H      -2.933179      1.126644      8.191703
  H      -2.153112      2.692073      8.478218
  C      -4.905306      4.749632     -1.280685
  C      -4.619679      3.777528     -0.165597
  O      -4.003408      4.137211      0.843691
  C      -5.089019      2.369282     -0.304998
  C      -5.981672      1.913080     -1.292707
  C      -6.354446      0.576180     -1.302695
  C      -5.859376     -0.306548     -0.331885
  F      -6.312217     -1.570841     -0.411548
  C      -5.008253      0.105615      0.709551
  C      -4.542493     -0.896494      1.781063
  O      -4.543540     -2.109312      1.521568
  N      -4.177500     -0.323959      2.955934
  C      -3.582922     -0.783316      4.015075
  C      -4.663453      1.466609      0.665635
  C      -7.496538      9.857422     -0.877525
  C      -7.105960      8.556097     -0.212683
  O      -7.289352      7.480336     -0.778905
  C      -6.485235      8.611880      1.145180
  C      -6.050524      9.814779      1.729493
  C      -5.441435      9.809937      2.980437
  C      -5.259238      8.599028      3.644628
  F      -4.684474      8.640812      4.864945
  C      -5.689083      7.377963      3.104774
  C      -5.508434      6.025999      3.723062
  O      -6.332184      5.136847      3.501710
  N      -4.317030      5.863284      4.431318
  C      -3.991746      4.610013      4.625868
  C      -6.312453      7.417771      1.853863
  C     -13.447209     -0.753074      3.244645
  C     -12.407771     -0.506279      4.318490
  O     -12.530782     -1.006675      5.434783
  C     -11.238410      0.358019      3.985623
  C     -10.948533      0.755154      2.668199
  C      -9.845719      1.559510      2.404129
  C      -9.023253      1.957991      3.456441
  F      -8.015412      2.798217      3.157966
  C      -9.263126      1.567570      4.785989
  C      -8.404832      1.962958      5.959561
  O      -8.948543      2.234267      7.040704
  N      -7.052602      1.955477      5.676857
  C      -6.247991      2.207451      6.688683
  C     -10.395609      0.784104      5.021117
  H      -5.973126      5.024063     -1.273845
  H      -4.317911      5.661235     -1.128112
  H      -4.685044      4.310401     -2.263642
  H      -6.376833      2.591169     -2.049701
  H      -7.037366      0.179125     -2.054171
  H      -3.258838     -1.831922      4.157916
  H      -3.985714      1.839133      1.416106
  H      -8.137788     10.462644     -0.220303
  H      -6.600461     10.458191     -1.098194
  H      -8.020834      9.639417     -1.813858
  H      -6.176862     10.762839      1.206516
  H      -5.101984     10.730570      3.455563
  H      -4.762759      3.830283      4.218036
  H      -6.655309      6.479249      1.416858
  H     -14.291036     -1.296093      3.683485
  H     -13.019019     -1.355879      2.428530
  H     -13.796812      0.190356      2.801100
  H     -11.586438      0.441347      1.841728
  H      -9.611224      1.899856      1.395119
  H      -6.656078      2.377835      7.701756
  H     -10.623290      0.490183      6.046429
  N      -2.251705      2.198458      3.033729
  H      -1.295635      2.470625      3.275515
  H      -2.565239      2.861614      2.312862
  H      -2.198139      1.271377      2.600929
  N      -5.149300      1.644641      3.373821
  N      -5.945080      1.402670      2.613473
92
Coordinates from ORCA-job orca E -6780.148184883088
  N      -3.332145      0.091451      5.014199
  Mo     -3.775789      2.158429      4.817910
  N      -4.923584      2.314559      6.554354
  C      -4.157159      2.815387      7.695868
  C      -2.792106      2.146992      7.781193
  N      -2.108469      2.010174      6.438410
  C      -1.456544      0.678268      6.355366
  C      -2.527712     -0.372858      6.133865
  C      -1.109954      3.091090      6.206519
  C      -1.831307      4.402037      5.895937
  N      -3.009303      4.002135      5.174757
  H      -2.053562     -1.342903      5.916388
  H      -3.156232     -0.508200      7.029613
  H      -0.788140      0.691288      5.482730
  H      -0.849955      0.481985      7.256374
  H      -2.111193      4.953424      6.808745
  H      -1.194684      5.067649      5.291201
  H      -0.437335      3.191622      7.074335
  H      -0.504390      2.786203      5.342850
  H      -4.695484      2.657118      8.645319
  H      -4.030111      3.906903      7.586080
  H      -2.912479      1.136302      8.188887
  H      -2.133008      2.703936      8.466325
  C      -4.992060      4.706236     -1.275453
  C      -4.667886      3.736685     -0.168465
  O      -4.028568      4.103631      0.823653
  C      -5.131207      2.324710     -0.293966
  C      -6.032452      1.862416     -1.269312
  C      -6.404313      0.524620     -1.269982
  C      -5.895719     -0.351071     -0.302335
  F      -6.343775     -1.617492     -0.368236
  C      -5.030098      0.068768      0.726296
  C      -4.545852     -0.923980      1.788961
  O      -4.532682     -2.138605      1.543140
  N      -4.183720     -0.323567      2.954198
  C      -3.584613     -0.776574      4.013827
  C      -4.689587      1.427976      0.677188
  C      -7.413039      9.902583     -0.892287
  C      -7.042698      8.597476     -0.222733
  O      -7.226519      7.523847     -0.792509
  C      -6.442147      8.647404      1.144512
  C      -6.010421      9.847348      1.737197
  C      -5.419666      9.838230      2.996952
  C      -5.253838      8.625625      3.662315
  F      -4.697293      8.662160      4.891257
  C      -5.682425      7.407769      3.114694
  C      -5.519306      6.053452      3.733507
  O      -6.348864      5.172499      3.502674
  N      -4.334235      5.878333      4.449132
  C      -4.018691      4.620474      4.634223
  C      -6.285612      7.451380      1.854064
  C     -13.383853     -0.802431      3.175214
  C     -12.354857     -0.563344      4.261019
  O     -12.471161     -1.098989      5.361447
  C     -11.204193      0.336971      3.959030
  C     -10.922129      0.783579      2.656193
  C      -9.836767      1.619730      2.419933
  C      -9.024039      2.002072      3.485796
  F      -8.033099      2.870717      3.215283
  C      -9.256408      1.562244      4.801829
  C      -8.406901      1.934783      5.990634
  O      -8.953907      2.161302      7.079493
  N      -7.055016      1.954083      5.707834
  C      -6.248594      2.208198      6.716796
  C     -10.371406      0.746937      5.009309
  H      -6.061263      4.972480     -1.239613
  H      -4.408552      5.622959     -1.139230
  H      -4.794892      4.268945     -2.264331
  H      -6.438861      2.536802     -2.023958
  H      -7.096989      0.124426     -2.011078
  H      -3.256404     -1.823926      4.157564
  H      -4.014544      1.816501      1.422593
  H      -8.059516     10.512226     -0.244013
  H      -6.508845     10.496610     -1.098448
  H      -7.924782      9.689753     -1.836860
  H      -6.124868     10.796957      1.213913
  H      -5.082960     10.756925      3.478166
  H      -4.797419      3.848205      4.236031
  H      -6.623668      6.513639      1.410807
  H     -14.216748     -1.377942      3.593341
  H     -12.937790     -1.370539      2.343684
  H     -13.753674      0.145498      2.758060
  H     -11.552397      0.482987      1.818798
  H      -9.608734      1.997188      1.422529
  H      -6.649958      2.372708      7.733564
  H     -10.593583      0.413584      6.023889
  N      -2.293140      2.204147      3.024153
  H      -1.333677      2.476289      3.252467
  H      -2.616722      2.867453      2.307380
  H      -2.248978      1.276864      2.590403
  N      -5.199518      1.681856      3.408219
  N      -5.991674      1.420736      2.666571
92
Coordinates from ORCA-job orca E -6780.157030278279
  N      -3.335872      0.103396      5.004925
  Mo     -3.791067      2.161306      4.822296
  N      -4.930771      2.315490      6.562807
  C      -4.161324      2.819201      7.701069
  C      -2.793232      2.156016      7.776873
  N      -2.116007      2.022876      6.430155
  C      -1.459065      0.693449      6.344752
  C      -2.528812     -0.360131      6.123834
  C      -1.123355      3.108893      6.195700
  C      -1.852703      4.416635      5.889788
  N      -3.031977      4.011531      5.173439
  H      -2.053713     -1.328874      5.902953
  H      -3.155470     -0.497930      7.020318
  H      -0.792541      0.708457      5.470732
  H      -0.850094      0.498713      7.244353
  H      -2.131240      4.965269      6.804657
  H      -1.222335      5.087146      5.283886
  H      -0.447345      3.211070      7.060653
  H      -0.519589      2.807985      5.329301
  H      -4.693067      2.656073      8.653428
  H      -4.041781      3.911612      7.592665
  H      -2.909018      1.144282      8.183253
  H      -2.131747      2.713321      8.459321
  C      -5.076284      4.657754     -1.293146
  C      -4.714174      3.693246     -0.193570
  O      -4.059168      4.070820      0.784227
  C      -5.161271      2.275162     -0.307165
  C      -6.062282      1.799331     -1.274542
  C      -6.424379      0.457693     -1.266898
  C      -5.901539     -0.406557     -0.299003
  F      -6.334686     -1.678721     -0.349283
  C      -5.030216      0.027621      0.720127
  C      -4.525278     -0.947977      1.780060
  O      -4.486928     -2.164519      1.556554
  N      -4.176685     -0.314173      2.936530
  C      -3.578566     -0.762732      3.999651
  C      -4.702607      1.388232      0.667576
  C      -7.310783      9.973614     -0.898927
  C      -6.963279      8.661528     -0.230661
  O      -7.146220      7.592867     -0.809472
  C      -6.386969      8.698898      1.147459
  C      -5.961039      9.892870      1.756014
  C      -5.393186      9.873249      3.026102
  C      -5.245515      8.655812      3.686677
  F      -4.711688      8.680872      4.925954
  C      -5.669891      7.443850      3.123590
  C      -5.525496      6.085207      3.738071
  O      -6.359631      5.212283      3.492136
  N      -4.350371      5.898101      4.466256
  C      -4.043240      4.636028      4.641293
  C      -6.248151      7.497398      1.851685
  C     -13.350496     -0.862443      3.157257
  C     -12.324974     -0.622854      4.246128
  O     -12.429259     -1.179674      5.336951
  C     -11.192247      0.304831      3.958806
  C     -10.924540      0.784950      2.665223
  C      -9.855295      1.645312      2.442674
  C      -9.045007      2.019710      3.513123
  F      -8.068274      2.909109      3.257172
  C      -9.263395      1.547239      4.819847
  C      -8.415045      1.906526      6.014251
  O      -8.958760      2.097860      7.110831
  N      -7.065057      1.948313      5.726281
  C      -6.255796      2.208078      6.730434
  C     -10.361916      0.706950      5.014117
  H      -6.147559      4.909527     -1.233982
  H      -4.503358      5.582830     -1.170068
  H      -4.894560      4.223389     -2.286190
  H      -6.480110      2.466071     -2.029618
  H      -7.119878      0.049630     -2.000920
  H      -3.246968     -1.809145      4.142180
  H      -4.038263      1.796364      1.411816
  H      -7.963821     10.584547     -0.258584
  H      -6.398062     10.561118     -1.084872
  H      -7.807100      9.770853     -1.853817
  H      -6.062410     10.846441      1.237417
  H      -5.061628     10.787500      3.519059
  H      -4.825099      3.871604      4.246407
  H      -6.579210      6.562913      1.396248
  H     -14.171427     -1.461744      3.565355
  H     -12.894110     -1.406399      2.315237
  H     -13.739381      0.085530      2.758064
  H     -11.552846      0.491115      1.824055
  H      -9.638201      2.047413      1.452576
  H      -6.651362      2.369261      7.749958
  H     -10.573302      0.346798      6.021801
  N      -2.321500      2.217994      3.021062
  H      -1.360518      2.489673      3.243131
  H      -2.649605      2.882347      2.307012
  H      -2.283428      1.291407      2.585061
  N      -5.233978      1.723451      3.426457
  N      -6.031029      1.436569      2.687758
92
Coordinates from ORCA-job orca E -6780.164658904336
  N      -3.334186      0.111454      4.990550
  Mo     -3.802927      2.160382      4.824094
  N      -4.935680      2.309224      6.568377
  C      -4.164449      2.816086      7.704259
  C      -2.792941      2.159395      7.771363
  N      -2.121442      2.032063      6.421143
  C      -1.458442      0.705476      6.332257
  C      -2.525361     -0.351510      6.109321
  C      -1.135928      3.124603      6.185598
  C      -1.874453      4.428785      5.884435
  N      -3.054316      4.018842      5.171066
  H      -2.047952     -1.318306      5.885150
  H      -3.151285     -0.492966      7.005620
  H      -0.792648      0.724360      5.457771
  H      -0.848233      0.511359      7.231094
  H      -2.152807      4.973353      6.801747
  H      -1.250263      5.105133      5.278609
  H      -0.457358      3.228515      7.048311
  H      -0.533125      2.829110      5.316578
  H      -4.689966      2.646201      8.658892
  H      -4.053288      3.909551      7.598591
  H      -2.903592      1.146112      8.175345
  H      -2.130181      2.716878      8.452399
  C      -5.135310      4.632134     -1.280689
  C      -4.738727      3.662859     -0.197199
  O      -4.068543      4.041462      0.769761
  C      -5.173423      2.240765     -0.310961
  C      -6.075358      1.760599     -1.275080
  C      -6.431667      0.416820     -1.268581
  C      -5.897517     -0.443797     -0.305231
  F      -6.318505     -1.720527     -0.348134
  C      -5.020095     -0.005293      0.706514
  C      -4.495632     -0.967924      1.762164
  O      -4.434109     -2.184944      1.556893
  N      -4.159365     -0.304934      2.911681
  C      -3.565155     -0.752039      3.977844
  C      -4.701147      1.355673      0.659407
  C      -7.222299     10.013827     -0.919605
  C      -6.894027      8.698791     -0.247100
  O      -7.071203      7.632221     -0.831187
  C      -6.344285      8.730704      1.141954
  C      -5.929664      9.922200      1.762949
  C      -5.386632      9.898036      3.043739
  C      -5.253183      8.678295      3.703017
  F      -4.744100      8.698069      4.952826
  C      -5.667660      7.468843      3.127837
  C      -5.537312      6.108178      3.741911
  O      -6.373219      5.240107      3.483105
  N      -4.370832      5.914726      4.482040
  C      -4.067827      4.649321      4.647462
  C      -6.219722      7.526681      1.844431
  C     -13.338977     -0.896059      3.152295
  C     -12.314197     -0.659965      4.242702
  O     -12.410229     -1.232686      5.325748
  C     -11.192356      0.284251      3.966239
  C     -10.936599      0.790835      2.680404
  C      -9.876834      1.665404      2.468051
  C      -9.065014      2.028774      3.540946
  F      -8.094494      2.928777      3.295634
  C      -9.271913      1.531020      4.839521
  C      -8.420616      1.874824      6.036581
  O      -8.959036      2.037501      7.139881
  N      -7.072502      1.933270      5.741759
  C      -6.260059      2.199246      6.740837
  C     -10.360181      0.675413      5.024100
  H      -6.207700      4.871008     -1.196909
  H      -4.571356      5.563197     -1.162002
  H      -4.969679      4.208902     -2.281308
  H      -6.501848      2.426220     -2.026249
  H      -7.130565      0.007660     -1.998672
  H      -3.231309     -1.798024      4.118159
  H      -4.046603      1.774208      1.406849
  H      -7.885070     10.626647     -0.291184
  H      -6.303444     10.597526     -1.086412
  H      -7.700693      9.814955     -1.884379
  H      -6.020874     10.877706      1.246069
  H      -5.064473     10.810545      3.546037
  H      -4.851370      3.892711      4.254582
  H      -6.540145      6.593333      1.379047
  H     -14.151983     -1.510751      3.553255
  H     -12.877856     -1.422424      2.301687
  H     -13.739895      0.052917      2.767621
  H     -11.566213      0.505861      1.837169
  H      -9.668199      2.086436      1.484043
  H      -6.649941      2.359462      7.762753
  H     -10.562380      0.294230      6.025909
  N      -2.346591      2.232181      3.015114
  H      -1.384192      2.504150      3.230361
  H      -2.681130      2.897515      2.304685
  H      -2.313961      1.306583      2.576285
  N      -5.259732      1.761325      3.441861
  N      -6.052868      1.454869      2.710735
92
Coordinates from ORCA-job orca E -6780.171223459271
  N      -3.333257      0.120438      4.971336
  Mo     -3.812295      2.161270      4.822220
  N      -4.943800      2.304002      6.567661
  C      -4.173942      2.813837      7.703495
  C      -2.800056      2.162278      7.766283
  N      -2.130653      2.041000      6.414834
  C      -1.462866      0.716479      6.323078
  C      -2.527110     -0.342720      6.093028
  C      -1.150956      3.139568      6.181888
  C      -1.896396      4.441068      5.883678
  N      -3.074812      4.028407      5.168340
  H      -2.047452     -1.308018      5.867441
  H      -3.156040     -0.487125      6.986603
  H      -0.794386      0.739508      5.450763
  H      -0.855299      0.520902      7.223321
  H      -2.177152      4.980954      6.802954
  H      -1.275309      5.122873      5.280806
  H      -0.472653      3.244393      7.044659
  H      -0.546717      2.849651      5.311898
  H      -4.696241      2.636970      8.658607
  H      -4.070094      3.908203      7.601192
  H      -2.908003      1.147413      8.167140
  H      -2.137782      2.718941      8.448464
  C      -5.187778      4.606718     -1.275731
  C      -4.758154      3.633693     -0.208534
  O      -4.076925      4.014289      0.749995
  C      -5.176479      2.206687     -0.325199
  C      -6.075195      1.720008     -1.288970
  C      -6.422318      0.372990     -1.285374
  C      -5.878048     -0.483664     -0.325255
  F      -6.283770     -1.765878     -0.362777
  C      -4.999010     -0.039344      0.681383
  C      -4.455696     -0.985593      1.737287
  O      -4.368923     -2.202773      1.551558
  N      -4.135017     -0.293344      2.878923
  C      -3.549506     -0.739857      3.950792
  C      -4.691112      1.323536      0.641198
  C      -7.129140     10.067175     -0.935988
  C      -6.819901      8.747816     -0.262817
  O      -6.991031      7.684577     -0.854686
  C      -6.297343      8.771046      1.136830
  C      -5.896043      9.958756      1.773584
  C      -5.379228      9.926861      3.064991
  C      -5.259390      8.703094      3.719389
  F      -4.776619      8.714755      4.979733
  C      -5.661721      7.497211      3.128535
  C      -5.544781      6.133565      3.739366
  O      -6.382138      5.270768      3.466797
  N      -4.388301      5.934304      4.493408
  C      -4.088449      4.665960      4.650437
  C      -6.186121      7.562524      1.833879
  C     -13.344433     -0.936852      3.174708
  C     -12.317282     -0.699426      4.262587
  O     -12.403422     -1.280735      5.341797
  C     -11.205070      0.256950      3.988281
  C     -10.963994      0.781507      2.706689
  C      -9.912455      1.666468      2.496419
  C      -9.095088      2.023079      3.567185
  F      -8.129767      2.929843      3.324484
  C      -9.287819      1.508978      4.860996
  C      -8.429288      1.843502      6.055306
  O      -8.959019      1.982786      7.165787
  N      -7.083573      1.916170      5.750493
  C      -6.267810      2.191427      6.743486
  C     -10.367235      0.641668      5.043913
  H      -6.261687      4.829181     -1.170615
  H      -4.635847      5.545090     -1.158794
  H      -5.034253      4.195561     -2.283278
  H      -6.509655      2.383660     -2.037303
  H      -7.121262     -0.038560     -2.013982
  H      -3.215738     -1.785806      4.090106
  H      -4.049218      1.750809      1.394563
  H      -7.801834     10.680247     -0.318441
  H      -6.204805     10.647795     -1.082153
  H      -7.589179      9.874154     -1.910817
  H      -5.977877     10.917528      1.261202
  H      -5.068117     10.836461      3.579369
  H      -4.872211      3.917682      4.256307
  H      -6.494566      6.631712      1.355336
  H     -14.149600     -1.562643      3.574304
  H     -12.881934     -1.451714      2.317856
  H     -13.756459      0.011223      2.799650
  H     -11.598092      0.501786      1.865063
  H      -9.714318      2.100050      1.515721
  H      -6.653422      2.353262      7.766863
  H     -10.558052      0.246323      6.042445
  N      -2.364134      2.248327      3.011572
  H      -1.400813      2.519874      3.222989
  H      -2.702937      2.914792      2.303768
  H      -2.336078      1.323615      2.570179
  N      -5.275237      1.799408      3.447832
  N      -6.065433      1.473157      2.719834
92
Coordinates from ORCA-job orca E -6780.176861891196
  N      -3.330026      0.127798      4.952706
  Mo     -3.819510      2.161023      4.820615
  N      -4.949087      2.297923      6.567747
  C      -4.180637      2.812699      7.702835
  C      -2.804362      2.166690      7.761852
  N      -2.138055      2.050778      6.409051
  C      -1.465275      0.728356      6.314629
  C      -2.526365     -0.333616      6.078106
  C      -1.165032      3.155654      6.176725
  C      -1.917681      4.454086      5.880444
  N      -3.094932      4.038788      5.163201
  H      -2.043984     -1.297561      5.852831
  H      -3.158569     -0.479780      6.968946
  H      -0.793994      0.755504      5.444631
  H      -0.860498      0.531543      7.216405
  H      -2.200624      4.989863      6.801367
  H      -1.299470      5.140652      5.280055
  H      -0.486624      3.262795      7.039085
  H      -0.559880      2.870559      5.305711
  H      -4.699554      2.629588      8.658556
  H      -4.084406      3.907777      7.602618
  H      -2.909259      1.150568      8.160460
  H      -2.142545      2.723204      8.444599
  C      -5.247257      4.574891     -1.265750
  C      -4.781726      3.598891     -0.216861
  O      -4.091633      3.982207      0.734198
  C      -5.179546      2.166333     -0.338929
  C      -6.073398      1.671660     -1.303358
  C      -6.407794      0.320933     -1.303899
  C      -5.852596     -0.531346     -0.346935
  F      -6.240509     -1.819523     -0.381320
  C      -4.974282     -0.079706      0.655255
  C      -4.411389     -1.006758      1.714544
  O      -4.298590     -2.223490      1.547591
  N      -4.106088     -0.286019      2.846900
  C      -3.531143     -0.730533      3.925905
  C      -4.679796      1.285462      0.622291
  C      -7.040217     10.122618     -0.949067
  C      -6.749176      8.798487     -0.277216
  O      -6.912148      7.739364     -0.878612
  C      -6.255402      8.811504      1.132836
  C      -5.870273      9.994951      1.787134
  C      -5.381238      9.953951      3.088983
  C      -5.273605      8.725365      3.736294
  F      -4.818716      8.727823      5.007026
  C      -5.660950      7.523364      3.127912
  C      -5.555766      6.156521      3.734472
  O      -6.393287      5.298030      3.448355
  N      -4.408131      5.953098      4.500661
  C      -4.109006      4.682816      4.651105
  C      -6.156392      7.597532      1.822400
  C     -13.351716     -0.961378      3.188667
  C     -12.322410     -0.728437      4.275404
  O     -12.400841     -1.321325      5.348763
  C     -11.217243      0.237964      4.007172
  C     -10.989274      0.784052      2.732066
  C      -9.943786      1.677360      2.527185
  C      -9.119967      2.021211      3.597023
  F      -8.158005      2.933554      3.360597
  C      -9.300294      1.487099      4.884100
  C      -8.433739      1.807450      6.075887
  O      -8.954022      1.922378      7.193345
  N      -7.090670      1.895119      5.760776
  C      -6.272303      2.181399      6.747634
  C     -10.373145      0.610488      5.062004
  H      -6.323176      4.775381     -1.139557
  H      -4.711614      5.522500     -1.148381
  H      -5.104122      4.177986     -2.280485
  H      -6.516834      2.332707     -2.048695
  H      -7.104998     -0.094301     -2.031959
  H      -3.198073     -1.776341      4.066343
  H      -4.050381      1.719065      1.382554
  H      -7.724142     10.734340     -0.342634
  H      -6.111553     10.701553     -1.072813
  H      -7.480360      9.936112     -1.934277
  H      -5.943785     10.957533      1.280727
  H      -5.083315     10.860112      3.616990
  H      -4.892590      3.941962      4.256226
  H      -6.451099      6.670093      1.328804
  H     -14.150648     -1.597582      3.584255
  H     -12.888613     -1.462917      2.324339
  H     -13.772411     -0.012304      2.826005
  H     -11.628558      0.514140      1.891224
  H      -9.755147      2.126504      1.551706
  H      -6.654638      2.346973      7.771692
  H     -10.553762      0.198440      6.055621
  N      -2.381749      2.263203      3.007336
  H      -1.417467      2.535307      3.213105
  H      -2.727016      2.929326      2.302102
  H      -2.358036      1.338775      2.564649
  N      -5.286223      1.830463      3.454208
  N      -6.072270      1.485227      2.729353
92
Coordinates from ORCA-job orca E -6780.181682061242
  N      -3.333575      0.135484      4.932404
  Mo     -3.826614      2.163600      4.818435
  N      -4.956590      2.296249      6.565727
  C      -4.190371      2.814946      7.701199
  C      -2.813593      2.170684      7.758726
  N      -2.149136      2.058282      6.405542
  C      -1.475182      0.735874      6.308375
  C      -2.535568     -0.325903      6.063228
  C      -1.179563      3.166802      6.174659
  C      -1.934834      4.464538      5.879581
  N      -3.111155      4.051060      5.158073
  H      -2.052717     -1.290033      5.839977
  H      -3.173288     -0.471431      6.950125
  H      -0.799436      0.765870      5.441965
  H      -0.875422      0.535185      7.212592
  H      -2.219637      4.996863      6.801860
  H      -1.315891      5.153796      5.283039
  H      -0.501733      3.274643      7.037382
  H      -0.573428      2.884674      5.303301
  H      -4.708034      2.627144      8.656635
  H      -4.098929      3.910395      7.602616
  H      -2.918960      1.153604      8.154947
  H      -2.151616      2.725168      8.443005
  C      -5.298555      4.549763     -1.257444
  C      -4.799879      3.570216     -0.227496
  O      -4.102804      3.955078      0.717824
  C      -5.177456      2.132592     -0.357748
  C      -6.064188      1.631101     -1.325379
  C      -6.386234      0.276807     -1.331932
  C      -5.823948     -0.572803     -0.377219
  F      -6.195737     -1.866050     -0.412200
  C      -4.949222     -0.115010      0.623582
  C      -4.371943     -1.023186      1.689119
  O      -4.236307     -2.239169      1.539455
  N      -4.080694     -0.277156      2.812143
  C      -3.521015     -0.720715      3.900377
  C      -4.666348      1.252385      0.598594
  C      -6.953503     10.176892     -0.961998
  C      -6.679317      8.849101     -0.290276
  O      -6.836259      7.793066     -0.898839
  C      -6.210771      8.854121      1.128332
  C      -5.840317     10.034144      1.797126
  C      -5.376389      9.985781      3.107942
  C      -5.279579      8.753320      3.749510
  F      -4.850079      8.748408      5.029056
  C      -5.653003      7.554462      3.126285
  C      -5.559157      6.185149      3.729710
  O      -6.398847      5.332029      3.434240
  N      -4.419315      5.976970      4.505900
  C      -4.123160      4.704663      4.650645
  C      -6.122490      7.635744      1.811837
  C     -13.360722     -1.000862      3.216319
  C     -12.328859     -0.766527      4.300269
  O     -12.398150     -1.366656      5.370255
  C     -11.232107      0.210091      4.033622
  C     -11.019264      0.773109      2.763158
  C      -9.981094      1.675166      2.559329
  C      -9.149802      2.011026      3.625885
  F      -8.192800      2.928901      3.391483
  C      -9.315910      1.461627      4.908259
  C      -8.440252      1.773924      6.094869
  O      -8.949105      1.863731      7.219710
  N      -7.100068      1.876925      5.768415
  C      -6.279752      2.176916      6.748737
  C     -10.381026      0.575309      5.085290
  H      -6.376218      4.727014     -1.112532
  H      -4.780017      5.506386     -1.136885
  H      -5.163898      4.168325     -2.279242
  H      -6.514214      2.290151     -2.068558
  H      -7.079683     -0.141256     -2.061918
  H      -3.193201     -1.767568      4.043778
  H      -4.049390      1.688474      1.367467
  H      -7.646697     10.788667     -0.366184
  H      -6.021091     10.753563     -1.066877
  H      -7.376285      9.995290     -1.955709
  H      -5.906622     10.999752      1.295489
  H      -5.090584     10.889117      3.647392
  H      -4.907820      3.972972      4.253454
  H      -6.405162      6.711266      1.305535
  H     -14.152155     -1.647044      3.610816
  H     -12.896931     -1.491716      2.346263
  H     -13.791765     -0.053028      2.862615
  H     -11.664476      0.509172      1.924954
  H      -9.803717      2.136567      1.587504
  H      -6.660211      2.348120      7.772591
  H     -10.549847      0.150180      6.075460
  N      -2.398196      2.278076      3.003761
  H      -1.432439      2.548860      3.203927
  H      -2.749055      2.944168      2.301065
  H      -2.380232      1.353755      2.559923
  N      -5.294103      1.863729      3.456879
  N      -6.075712      1.503637      2.733044
92
Coordinates from ORCA-job orca E -6780.185802741688
  N      -3.333685      0.140910      4.917510
  Mo     -3.829453      2.164925      4.821487
  N      -4.956483      2.294779      6.570178
  C      -4.191124      2.819080      7.704354
  C      -2.813906      2.176330      7.759209
  N      -2.154188      2.066080      6.404431
  C      -1.479423      0.743560      6.303934
  C      -2.539446     -0.318232      6.053363
  C      -1.188650      3.177961      6.171039
  C      -1.946699      4.474938      5.877220
  N      -3.123551      4.063506      5.153527
  H      -2.056514     -1.283054      5.833598
  H      -3.181402     -0.461147      6.937549
  H      -0.800737      0.775976      5.439992
  H      -0.883129      0.539322      7.209590
  H      -2.231503      5.004910      6.800795
  H      -1.327330      5.165827      5.282994
  H      -0.509405      3.287837      7.032412
  H      -0.583619      2.897434      5.298373
  H      -4.706507      2.628417      8.660362
  H      -4.104134      3.914650      7.605354
  H      -2.919272      1.158727      8.154252
  H      -2.150417      2.729389      8.443178
  C      -5.372936      4.508234     -1.249247
  C      -4.834669      3.529997     -0.238343
  O      -4.130738      3.920915      0.699191
  C      -5.186900      2.086273     -0.374018
  C      -6.066724      1.573507     -1.342346
  C      -6.371739      0.215021     -1.351889
  C      -5.798852     -0.628627     -0.398607
  F      -6.151399     -1.927480     -0.432382
  C      -4.928177     -0.160054      0.598983
  C      -4.334865     -1.045996      1.673224
  O      -4.177081     -2.260818      1.541547
  N      -4.054339     -0.275071      2.785332
  C      -3.510047     -0.715271      3.883195
  C      -4.660243      1.210200      0.577658
  C      -6.888051     10.221541     -0.967203
  C      -6.628015      8.891102     -0.295194
  O      -6.779739      7.837457     -0.909201
  C      -6.180177      8.890150      1.129940
  C      -5.822984     10.067733      1.810010
  C      -5.379566     10.013991      3.127696
  C      -5.290202      8.778623      3.764525
  F      -4.881247      8.768057      5.050754
  C      -5.651077      7.582036      3.129795
  C      -5.565297      6.211327      3.731914
  O      -6.408733      5.362704      3.433819
  N      -4.428618      6.000158      4.511703
  C      -4.134259      4.726441      4.652192
  C      -6.099640      7.668383      1.808633
  C     -13.354389     -1.010729      3.204711
  C     -12.323063     -0.786244      4.291119
  O     -12.386326     -1.404366      5.351093
  C     -11.233706      0.202711      4.039382
  C     -11.032757      0.795815      2.780722
  C     -10.001187      1.708273      2.590206
  C      -9.164378      2.024177      3.658476
  F      -8.212532      2.950979      3.438630
  C      -9.319469      1.445624      4.929407
  C      -8.436989      1.736680      6.115648
  O      -8.936221      1.794613      7.246556
  N      -7.099551      1.858516      5.781342
  C      -6.279209      2.171944      6.756511
  C     -10.377948      0.549013      5.093494
  H      -6.452229      4.655884     -1.084209
  H      -4.876742      5.476355     -1.127268
  H      -5.247079      4.141512     -2.277505
  H      -6.526619      2.227515     -2.083885
  H      -7.060875     -0.209520     -2.082137
  H      -3.188696     -1.763267      4.031810
  H      -4.053223      1.649226      1.352527
  H      -7.589032     10.833617     -0.380910
  H      -5.952875     10.796280     -1.056414
  H      -7.296030     10.043501     -1.967713
  H      -5.884317     11.035547      1.312092
  H      -5.104551     10.915232      3.676110
  H      -4.920545      4.003195      4.254576
  H      -6.371845      6.746345      1.292231
  H     -14.139302     -1.670843      3.588933
  H     -12.887554     -1.481672      2.325396
  H     -13.794777     -0.060806      2.868636
  H     -11.682234      0.547235      1.941193
  H      -9.833135      2.192530      1.627968
  H      -6.659197      2.350352      7.779253
  H     -10.537372      0.100504      6.074819
  N      -2.415323      2.290573      3.001547
  H      -1.447761      2.561026      3.192630
  H      -2.774848      2.955172      2.301750
  H      -2.403312      1.365906      2.557519
  N      -5.298991      1.888907      3.466545
  N      -6.077335      1.514537      2.744974
92
Coordinates from ORCA-job orca E -6780.189325301772
  N      -3.348096      0.149281      4.896912
  Mo     -3.837321      2.172456      4.821304
  N      -4.966445      2.299797      6.568053
  C      -4.204258      2.827250      7.703546
  C      -2.828967      2.181084      7.759355
  N      -2.170605      2.071240      6.404871
  C      -1.500234      0.745839      6.300579
  C      -2.563019     -0.311745      6.039959
  C      -1.204020      3.182812      6.172576
  C      -1.958445      4.482611      5.880098
  N      -3.135247      4.079560      5.149718
  H      -2.082857     -1.278968      5.824823
  H      -3.212662     -0.450264      6.919203
  H      -0.815962      0.779647      5.441153
  H      -0.910782      0.533978      7.208958
  H      -2.243721      5.010184      6.804879
  H      -1.333465      5.173199      5.291333
  H      -0.525010      3.291131      7.034413
  H      -0.599058      2.902399      5.299792
  H      -4.721028      2.635035      8.658439
  H      -4.118052      3.922694      7.604451
  H      -2.939361      1.163066      8.152167
  H      -2.163724      2.729778      8.445168
  C      -5.423893      4.489742     -1.247496
  C      -4.854366      3.510286     -0.254941
  O      -4.146658      3.903569      0.678581
  C      -5.184087      2.061911     -0.401010
  C      -6.052767      1.541750     -1.375500
  C      -6.342884      0.179622     -1.392182
  C      -5.766826     -0.661577     -0.438840
  F      -6.103529     -1.964576     -0.477602
  C      -4.905264     -0.185848      0.562258
  C      -4.306460     -1.054580      1.646371
  O      -4.131850     -2.268245      1.528916
  N      -4.036504     -0.265266      2.750400
  C      -3.514688     -0.705406      3.859841
  C      -4.648922      1.186837      0.547320
  C      -6.799654     10.272426     -0.981073
  C      -6.559859      8.940144     -0.305113
  O      -6.712971      7.887589     -0.920921
  C      -6.130805      8.935744      1.125773
  C      -5.779675     10.111288      1.812522
  C      -5.355281     10.054351      3.136437
  C      -5.278733      8.817728      3.772468
  F      -4.888469      8.803627      5.064489
  C      -5.634012      7.623188      3.130725
  C      -5.562764      6.252342      3.735013
  O      -6.415204      5.412665      3.437876
  N      -4.428657      6.032825      4.516381
  C      -4.140557      4.756631      4.652351
  C      -6.063574      7.712486      1.803668
  C     -13.358116     -1.073372      3.241944
  C     -12.325188     -0.840678      4.325047
  O     -12.377359     -1.462921      5.383323
  C     -11.247495      0.160992      4.072428
  C     -11.064298      0.768567      2.817927
  C     -10.042847      1.692208      2.626255
  C      -9.198358      2.004759      3.689469
  F      -8.254471      2.938914      3.469505
  C      -9.336654      1.413144      4.956271
  C      -8.444237      1.700642      6.135340
  O      -8.928510      1.727931      7.273709
  N      -7.110724      1.841981      5.788798
  C      -6.289937      2.173926      6.756406
  C     -10.384752      0.504700      5.121706
  H      -6.504532      4.609727     -1.068279
  H      -4.948442      5.467416     -1.119037
  H      -5.302464      4.139321     -2.282002
  H      -6.517039      2.192874     -2.116894
  H      -7.024082     -0.248844     -2.127631
  H      -3.205701     -1.756214      4.014259
  H      -4.052880      1.624835      1.331365
  H      -7.504274     10.890366     -0.405296
  H      -5.858894     10.839849     -1.057459
  H      -7.194984     10.097027     -1.987163
  H      -5.831545     11.079990      1.315191
  H      -5.085629     10.953960      3.690254
  H      -4.929850      4.044798      4.250658
  H      -6.331671      6.792598      1.281104
  H     -14.132836     -1.745308      3.626401
  H     -12.888927     -1.533901      2.358366
  H     -13.812410     -0.127668      2.912403
  H     -11.719700      0.522333      1.982271
  H      -9.888312      2.187099      1.667142
  H      -6.669736      2.360721      7.777696
  H     -10.530113      0.044761      6.099953
  N      -2.434144      2.306187      2.998046
  H      -1.464245      2.573604      3.181121
  H      -2.799710      2.970354      2.301107
  H      -2.429778      1.381425      2.553087
  N      -5.305434      1.921989      3.467610
  N      -6.078887      1.541097      2.743286
92
Coordinates from ORCA-job orca E -6780.192383351936
  N      -3.347838      0.151321      4.885177
  Mo     -3.835113      2.173187      4.832628
  N      -4.958981      2.295830      6.580645
  C      -4.197248      2.828396      7.714707
  C      -2.822337      2.181778      7.766790
  N      -2.171148      2.074161      6.409594
  C      -1.502409      0.747671      6.298290
  C      -2.566294     -0.308475      6.032688
  C      -1.207541      3.187865      6.173063
  C      -1.962911      4.488682      5.884729
  N      -3.141651      4.091528      5.152123
  H      -2.087199     -1.277022      5.821453
  H      -3.219722     -0.443297      6.909709
  H      -0.816570      0.785009      5.440396
  H      -0.915181      0.529448      7.206566
  H      -2.246156      5.013445      6.811701
  H      -1.335997      5.180167      5.299007
  H      -0.524888      3.296866      7.032011
  H      -0.606157      2.908535      5.297491
  H      -4.711976      2.634960      8.670312
  H      -4.113589      3.923708      7.614238
  H      -2.933812      1.163117      8.157798
  H      -2.153731      2.727716      8.451446
  C      -5.496563      4.456104     -1.234057
  C      -4.890256      3.478707     -0.261404
  O      -4.177601      3.876999      0.665771
  C      -5.193130      2.025141     -0.416367
  C      -6.051372      1.493517     -1.394407
  C      -6.319682      0.127131     -1.416711
  C      -5.733730     -0.708300     -0.464403
  F      -6.048601     -2.016563     -0.507076
  C      -4.881671     -0.221053      0.538101
  C      -4.272219     -1.070911      1.631228
  O      -4.079379     -2.282521      1.526439
  N      -4.009664     -0.264873      2.727737
  C      -3.507293     -0.703191      3.846932
  C      -4.643580      1.154742      0.526943
  C      -6.780642     10.267627     -0.990987
  C      -6.553210      8.939653     -0.302488
  O      -6.714359      7.883013     -0.909091
  C      -6.126036      8.944409      1.128843
  C      -5.773064     10.123645      1.808086
  C      -5.351876     10.074770      3.133338
  C      -5.279861      8.842323      3.777765
  F      -4.892273      8.835102      5.070673
  C      -5.636667      7.644622      3.143400
  C      -5.571500      6.278593      3.759777
  O      -6.436389      5.444924      3.481995
  N      -4.430978      6.057557      4.530921
  C      -4.144801      4.780255      4.662533
  C      -6.063696      7.725682      1.815290
  C     -13.347436     -1.045541      3.200603
  C     -12.316283     -0.836220      4.289950
  O     -12.366357     -1.485433      5.331755
  C     -11.242226      0.175744      4.063811
  C     -11.067544      0.824325      2.828895
  C     -10.049583      1.756432      2.661411
  C      -9.199455      2.035838      3.729169
  F      -8.258935      2.979211      3.535062
  C      -9.329576      1.402967      4.976871
  C      -8.430316      1.653817      6.158502
  O      -8.904763      1.641696      7.300763
  N      -7.100015      1.818184      5.807704
  C      -6.281847      2.164582      6.771284
  C     -10.374481      0.487210      5.118846
  H      -6.577550      4.544504     -1.038954
  H      -5.045071      5.444241     -1.099795
  H      -5.380847      4.122236     -2.274647
  H      -6.524801      2.138977     -2.134835
  H      -6.992295     -0.309017     -2.155433
  H      -3.208836     -1.756221      4.006971
  H      -4.056294      1.593313      1.317197
  H      -7.482242     10.896146     -0.423158
  H      -5.835416     10.827021     -1.069824
  H      -7.174589     10.086140     -1.996488
  H      -5.821553     11.088906      1.303992
  H      -5.081199     10.977345      3.681640
  H      -4.936695      4.077637      4.260103
  H      -6.334284      6.803819      1.297909
  H     -14.118041     -1.732393      3.566301
  H     -12.875197     -1.478505      2.304920
  H     -13.807679     -0.094085      2.897091
  H     -11.727336      0.604040      1.989598
  H      -9.902088      2.282965      1.718256
  H      -6.663063      2.360476      7.790237
  H     -10.512868     -0.004840      6.082279
  N      -2.451172      2.317750      2.999462
  H      -1.478973      2.585017      3.169436
  H      -2.827667      2.979671      2.306367
  H      -2.453825      1.392486      2.554652
  N      -5.306591      1.939309      3.485360
  N      -6.076887      1.553054      2.759545
92
Coordinates from ORCA-job orca E -6780.195077523720
  N      -3.363914      0.160501      4.862840
  Mo     -3.841961      2.183354      4.835424
  N      -4.970660      2.298776      6.578954
  C      -4.214652      2.833270      7.716565
  C      -2.842043      2.182593      7.771359
  N      -2.190654      2.077147      6.414965
  C      -1.527401      0.747508      6.296994
  C      -2.594004     -0.303322      6.018196
  C      -1.225055      3.190368      6.182151
  C      -1.975495      4.495201      5.898022
  N      -3.153007      4.109734      5.155132
  H      -2.117412     -1.274171      5.811683
  H      -3.256564     -0.434578      6.888964
  H      -0.835405      0.788285      5.444229
  H      -0.947700      0.518773      7.207596
  H      -2.260229      5.015495      6.827075
  H      -1.340889      5.187172      5.321019
  H      -0.542802      3.295631      7.042059
  H      -0.623620      2.912554      5.306113
  H      -4.733123      2.638559      8.669846
  H      -4.130544      3.928428      7.616356
  H      -2.959454      1.162964      8.158450
  H      -2.172214      2.723075      8.459174
  C      -5.546845      4.449063     -1.243445
  C      -4.910810      3.474763     -0.286543
  O      -4.198489      3.877987      0.638681
  C      -5.186923      2.016739     -0.452641
  C      -6.028080      1.475383     -1.439962
  C      -6.274999      0.104641     -1.470495
  C      -5.686753     -0.726687     -0.515961
  F      -5.981342     -2.039326     -0.567350
  C      -4.850848     -0.230001      0.495548
  C      -4.241549     -1.066870      1.597767
  O      -4.035332     -2.276931      1.502539
  N      -3.988666     -0.250452      2.690604
  C      -3.513783     -0.691146      3.821387
  C      -4.629837      1.149753      0.490069
  C      -6.696707     10.296278     -1.012297
  C      -6.497665      8.970634     -0.310376
  O      -6.674290      7.911445     -0.908641
  C      -6.078568      8.980830      1.123408
  C      -5.714338     10.160543      1.795999
  C      -5.301589     10.116281      3.124183
  C      -5.248477      8.887651      3.777889
  F      -4.867746      8.884409      5.072904
  C      -5.616809      7.689842      3.150239
  C      -5.572410      6.328090      3.778859
  O      -6.455973      5.509348      3.517063
  N      -4.428852      6.094323      4.542205
  C      -4.148909      4.814537      4.668544
  C      -6.036251      7.766375      1.819433
  C     -13.359648     -1.111775      3.248664
  C     -12.324308     -0.895737      4.332795
  O     -12.360957     -1.550013      5.372241
  C     -11.262235      0.128626      4.104479
  C     -11.108824      0.792803      2.874914
  C     -10.101380      1.736074      2.705178
  C      -9.240459      2.011081      3.765458
  F      -8.308711      2.962009      3.570297
  C      -9.349787      1.363605      5.007558
  C      -8.437431      1.609700      6.179587
  O      -8.890873      1.555127      7.329063
  N      -7.112560      1.795215      5.815290
  C      -6.294684      2.160997      6.770401
  C     -10.383958      0.436047      5.152161
  H      -6.628721      4.506023     -1.041044
  H      -5.120258      5.446997     -1.099814
  H      -5.429425      4.131301     -2.289042
  H      -6.505176      2.116158     -2.182312
  H      -6.933942     -0.338238     -2.217696
  H      -3.230964     -1.747667      3.986563
  H      -4.055553      1.588806      1.289710
  H      -7.391721     10.941886     -0.455441
  H      -5.741142     10.838365     -1.088619
  H      -7.086311     10.112811     -2.019228
  H      -5.747527     11.122651      1.284439
  H      -5.022602     11.019519      3.667445
  H      -4.943041      4.123576      4.258250
  H      -6.317392      6.845015      1.306720
  H     -14.118921     -1.810990      3.614850
  H     -12.887320     -1.532517      2.347139
  H     -13.834502     -0.164489      2.954321
  H     -11.777115      0.576061      2.041263
  H      -9.970072      2.274181      1.766046
  H      -6.676500      2.365759      7.787443
  H     -10.505458     -0.068449      6.111562
  N      -2.466817      2.336939      2.999423
  H      -1.492442      2.601514      3.161371
  H      -2.848212      2.998196      2.308439
  H      -2.476860      1.411232      2.554293
  N      -5.310040      1.967850      3.485253
  N      -6.074919      1.583436      2.751953
92
Coordinates from ORCA-job orca E -6780.197472956093
  N      -3.365217      0.165205      4.849198
  Mo     -3.840827      2.187469      4.847338
  N      -4.966780      2.292446      6.589285
  C      -4.214386      2.832316      7.727409
  C      -2.841383      2.182614      7.780521
  N      -2.195335      2.081153      6.421966
  C      -1.533500      0.750857      6.295278
  C      -2.600609     -0.298581      6.009491
  C      -1.233092      3.197176      6.187048
  C      -1.985069      4.503051      5.909759
  N      -3.163193      4.125146      5.161627
  H      -2.123983     -1.270245      5.806986
  H      -3.267968     -0.427463      6.876975
  H      -0.839797      0.797016      5.444297
  H      -0.956025      0.514483      7.205324
  H      -2.269265      5.018163      6.841822
  H      -1.347755      5.197535      5.338646
  H      -0.547308      3.301901      7.044319
  H      -0.635047      2.922139      5.307889
  H      -4.732698      2.636209      8.680316
  H      -4.133213      3.927383      7.625883
  H      -2.959047      1.161861      8.164709
  H      -2.169400      2.720602      8.468036
  C      -5.613506      4.420166     -1.249495
  C      -4.943731      3.455774     -0.305768
  O      -4.233774      3.869244      0.616187
  C      -5.187002      1.992469     -0.479414
  C      -6.009318      1.436084     -1.474630
  C      -6.227249      0.061037     -1.510657
  C      -5.631037     -0.760474     -0.552717
  F      -5.897568     -2.078625     -0.610140
  C      -4.814238     -0.248377      0.466289
  C      -4.200442     -1.069638      1.576690
  O      -3.978356     -2.277207      1.489534
  N      -3.956857     -0.243839      2.665838
  C      -3.506698     -0.685047      3.805976
  C      -4.618413      1.134640      0.463299
  C      -6.671993     10.284573     -1.025825
  C      -6.493458      8.965606     -0.306117
  O      -6.689272      7.901497     -0.889235
  C      -6.070382      8.988655      1.126167
  C      -5.690605     10.172154      1.783122
  C      -5.274845     10.139487      3.110573
  C      -5.233479      8.918341      3.778789
  F      -4.848472      8.925495      5.072562
  C      -5.617213      7.717483      3.167083
  C      -5.585983      6.363699      3.814273
  O      -6.489413      5.557718      3.583421
  N      -4.433608      6.123315      4.560479
  C      -4.155182      4.842837      4.681847
  C      -6.040588      7.782442      1.837097
  C     -13.373355     -1.083365      3.231162
  C     -12.334015     -0.896201      4.316678
  O     -12.367939     -1.576132      5.339284
  C     -11.270865      0.131744      4.110296
  C     -11.127918      0.834748      2.901349
  C     -10.119631      1.780351      2.751541
  C      -9.247081      2.018478      3.811049
  F      -8.314071      2.972402      3.637697
  C      -9.345959      1.331781      5.032650
  C      -8.420912      1.537321      6.201965
  O      -8.859459      1.443815      7.354195
  N      -7.102086      1.754546      5.831903
  C      -6.289807      2.142729      6.781539
  C     -10.381147      0.402812      5.158167
  H      -6.695584      4.440616     -1.041694
  H      -5.217070      5.429308     -1.098238
  H      -5.492062      4.116551     -2.298827
  H      -6.493377      2.068315     -2.219644
  H      -6.869899     -0.393521     -2.264890
  H      -3.236326     -1.744075      3.976417
  H      -4.056085      1.577403      1.269922
  H      -7.356272     10.948433     -0.477368
  H      -5.707999     10.810137     -1.109651
  H      -7.065290     10.093833     -2.029883
  H      -5.714079     11.128151      1.259948
  H      -4.984075     11.045966      3.641927
  H      -4.950937      4.160889      4.266777
  H      -6.335311      6.859076      1.336085
  H     -14.130536     -1.793021      3.580945
  H     -12.904101     -1.478196      2.316552
  H     -13.850318     -0.128885      2.965035
  H     -11.805455      0.647143      2.068257
  H      -9.996469      2.348242      1.829105
  H      -6.674498      2.355977      7.795659
  H     -10.494153     -0.132131      6.101874
  N      -2.481919      2.353531      3.002116
  H      -1.505915      2.619261      3.151085
  H      -2.872975      3.011690      2.314090
  H      -2.498534      1.426475      2.558762
  N      -5.311236      1.980668      3.500375
  N      -6.072115      1.599695      2.760587
92
Coordinates from ORCA-job orca E -6780.199590306413
  N      -3.381211      0.171844      4.837600
  Mo     -3.844996      2.195773      4.860602
  N      -4.968294      2.293372      6.600602
  C      -4.217580      2.834431      7.740149
  C      -2.846824      2.180247      7.791787
  N      -2.205784      2.080787      6.430929
  C      -1.551267      0.746986      6.294961
  C      -2.623777     -0.295959      6.002487
  C      -1.242044      3.195814      6.194814
  C      -1.990204      4.505889      5.925889
  N      -3.170056      4.140809      5.171713
  H      -2.151475     -1.270572      5.803714
  H      -3.296265     -0.419718      6.866840
  H      -0.856183      0.795503      5.445236
  H      -0.976452      0.500123      7.204000
  H      -2.272181      5.015763      6.861508
  H      -1.347376      5.201145      5.361674
  H      -0.551998      3.296300      7.049374
  H      -0.648824      2.921957      5.312015
  H      -4.737172      2.639199      8.692438
  H      -4.134119      3.929094      7.637620
  H      -2.968553      1.158642      8.172781
  H      -2.170918      2.713208      8.479335
  C      -5.668884      4.408714     -1.262488
  C      -4.975458      3.452028     -0.327669
  O      -4.267507      3.872596      0.592377
  C      -5.194536      1.985243     -0.507098
  C      -5.998496      1.417871     -1.511023
  C      -6.194597      0.039370     -1.551578
  C      -5.596780     -0.775106     -0.588585
  F      -5.842444     -2.097065     -0.652050
  C      -4.798195     -0.252221      0.439961
  C      -4.186037     -1.064080      1.557093
  O      -3.956452     -2.270651      1.477975
  N      -3.944886     -0.231759      2.644609
  C      -3.519993     -0.676518      3.793183
  C      -4.620696      1.134051      0.438557
  C      -6.642822     10.263854     -1.045231
  C      -6.488173      8.954851     -0.301779
  O      -6.713160      7.884536     -0.862923
  C      -6.051692      8.995574      1.126113
  C      -5.644249     10.183511      1.758196
  C      -5.217145     10.167095      3.082421
  C      -5.191229      8.957328      3.771892
  F      -4.793583      8.980009      5.061768
  C      -5.602061      7.752853      3.185349
  C      -5.588746      6.410502      3.857798
  O      -6.516865      5.622971      3.666067
  N      -4.425873      6.157872      4.581670
  C      -4.154733      4.875707      4.697837
  C      -6.037662      7.801800      1.858679
  C     -13.356109     -1.110926      3.219141
  C     -12.315716     -0.933405      4.305424
  O     -12.336139     -1.636928      5.312451
  C     -11.267418      0.113682      4.118518
  C     -11.146002      0.853790      2.929378
  C     -10.151529      1.816602      2.797122
  C      -9.270388      2.034351      3.853996
  F      -8.351932      3.005385      3.699633
  C      -9.347717      1.310693      5.055905
  C      -8.414229      1.494374      6.221611
  O      -8.833182      1.334447      7.373796
  N      -7.100151      1.734479      5.848191
  C      -6.291594      2.136348      6.793515
  C     -10.369939      0.365163      5.164706
  H      -6.751112      4.400460     -1.054381
  H      -5.296382      5.425925     -1.103495
  H      -5.541061      4.116584     -2.314491
  H      -6.484416      2.043731     -2.260332
  H      -6.821611     -0.423852     -2.313841
  H      -3.268174     -1.739334      3.967832
  H      -4.069410      1.579714      1.251214
  H      -7.308807     10.952520     -0.504693
  H      -5.667990     10.766378     -1.144659
  H      -7.047121     10.063286     -2.043056
  H      -5.655081     11.130423      1.218145
  H      -4.905269     11.077633      3.594760
  H      -4.954640      4.205721      4.276583
  H      -6.355703      6.875857      1.376929
  H     -14.099840     -1.842028      3.553475
  H     -12.883596     -1.473991      2.293019
  H     -13.850488     -0.158242      2.979112
  H     -11.830206      0.682553      2.098060
  H     -10.045825      2.413455      1.890838
  H      -6.678546      2.359103      7.804734
  H     -10.465972     -0.198900      6.093321
  N      -2.499870      2.368727      3.006534
  H      -1.521181      2.631567      3.143157
  H      -2.896387      3.026163      2.321203
  H      -2.526827      1.440237      2.564973
  N      -5.318135      2.000430      3.516662
  N      -6.078219      1.630761      2.769967
92
Coordinates from ORCA-job orca E -6780.201460923234
  N      -3.381980      0.178773      4.817221
  Mo     -3.843716      2.201592      4.868442
  N      -4.970938      2.279441      6.603100
  C      -4.228819      2.822691      7.747587
  C      -2.856799      2.171593      7.800854
  N      -2.215324      2.080580      6.439959
  C      -1.561516      0.746918      6.293172
  C      -2.633844     -0.293711      5.987458
  C      -1.254951      3.199955      6.209479
  C      -2.005201      4.511167      5.951187
  N      -3.182043      4.155619      5.185453
  H      -2.160805     -1.268423      5.790717
  H      -3.313688     -0.418334      6.845938
  H      -0.862914      0.803399      5.446871
  H      -0.990726      0.489965      7.201966
  H      -2.291077      5.010661      6.891219
  H      -1.358679      5.212698      5.398912
  H      -0.563731      3.296752      7.063662
  H      -0.662582      2.933129      5.323989
  H      -4.751846      2.623158      8.697026
  H      -4.148945      3.917615      7.646792
  H      -2.977785      1.147717      8.175984
  H      -2.182206      2.701897      8.491591
  C      -5.685907      4.407329     -1.290798
  C      -4.974991      3.460138     -0.359372
  O      -4.278449      3.888879      0.565196
  C      -5.163667      1.989701     -0.548081
  C      -5.938281      1.410734     -1.568161
  C      -6.105855      0.028691     -1.617409
  C      -5.510496     -0.777706     -0.646307
  F      -5.728262     -2.103843     -0.720727
  C      -4.741713     -0.242863      0.399478
  C      -4.136021     -1.047565      1.522879
  O      -3.895492     -2.252136      1.447226
  N      -3.906562     -0.213427      2.612293
  C      -3.510524     -0.664563      3.768364
  C      -4.589729      1.146150      0.404006
  C      -6.632661     10.217917     -1.069899
  C      -6.499495      8.922525     -0.298832
  O      -6.752802      7.845197     -0.833956
  C      -6.048622      8.985409      1.123642
  C      -5.614201     10.179012      1.726391
  C      -5.174355     10.183024      3.046541
  C      -5.162103      8.987619      3.760951
  F      -4.750212      9.029693      5.045985
  C      -5.599623      7.778568      3.204134
  C      -5.602216      6.450868      3.906006
  O      -6.552849      5.681744      3.756015
  N      -4.429542      6.187605      4.607638
  C      -4.160286      4.904678      4.715865
  C      -6.048498      7.807192      1.881416
  C     -13.412432     -1.080110      3.251765
  C     -12.358448     -0.933953      4.329564
  O     -12.371639     -1.660146      5.320443
  C     -11.305152      0.110272      4.154030
  C     -11.199531      0.884482      2.985224
  C     -10.199396      1.842663      2.862648
  C      -9.297124      2.021712      3.908868
  F      -8.370150      2.985979      3.765035
  C      -9.358554      1.264019      5.090101
  C      -8.401678      1.404759      6.242271
  O      -8.795775      1.203462      7.396584
  N      -7.097422      1.679742      5.858591
  C      -6.293533      2.104358      6.796237
  C     -10.386337      0.323497      5.190082
  H      -6.769417      4.366806     -1.093914
  H      -5.342585      5.432655     -1.118813
  H      -5.539995      4.128827     -2.344230
  H      -6.422118      2.029844     -2.324366
  H      -6.708232     -0.444202     -2.393456
  H      -3.273834     -1.730596      3.944591
  H      -4.056916      1.596564      1.227147
  H      -7.280529     10.931462     -0.539734
  H      -5.648481     10.697967     -1.186487
  H      -7.048255     10.004179     -2.060279
  H      -5.613750     11.114425      1.166622
  H      -4.841662     11.098546      3.536366
  H      -4.959456      4.244648      4.282508
  H      -6.389201      6.877711      1.422378
  H     -14.154525     -1.817342      3.575986
  H     -12.952109     -1.419848      2.310839
  H     -13.906666     -0.120055      3.042726
  H     -11.900306      0.743716      2.162049
  H     -10.104833      2.464797      1.972314
  H      -6.682553      2.330704      7.805784
  H     -10.469406     -0.267366      6.103122
  N      -2.504325      2.394417      3.011099
  H      -1.525217      2.659265      3.140497
  H      -2.906404      3.051598      2.329189
  H      -2.534839      1.465921      2.568135
  N      -5.314285      2.013926      3.521384
  N      -6.069817      1.659777      2.762187
92
Coordinates from ORCA-job orca E -6780.203100567237
  N      -3.399453      0.186425      4.812928
  Mo     -3.848998      2.209878      4.887233
  N      -4.969019      2.277701      6.621542
  C      -4.226562      2.821351      7.766285
  C      -2.855434      2.167373      7.815309
  N      -2.221242      2.078757      6.450615
  C      -1.575729      0.741902      6.292832
  C      -2.655307     -0.291824      5.984392
  C      -1.260263      3.197069      6.216886
  C      -2.008492      4.512095      5.970770
  N      -3.188517      4.169675      5.201552
  H      -2.187909     -1.269497      5.788840
  H      -3.337312     -0.411737      6.841854
  H      -0.879345      0.800279      5.444876
  H      -1.003916      0.474910      7.198073
  H      -2.290681      5.004067      6.915847
  H      -1.358809      5.216048      5.425180
  H      -0.561737      3.288934      7.065788
  H      -0.676008      2.932171      5.325462
  H      -4.748998      2.622462      8.716020
  H      -4.144884      3.915915      7.664594
  H      -2.977458      1.142696      8.187974
  H      -2.176239      2.694165      8.504080
  C      -5.728500      4.403618     -1.309241
  C      -5.005002      3.465295     -0.378621
  O      -4.315214      3.901374      0.547086
  C      -5.174051      1.992244     -0.569505
  C      -5.927255      1.403406     -1.599999
  C      -6.075016      0.019308     -1.652046
  C      -5.482390     -0.779079     -0.672901
  F      -5.680048     -2.107971     -0.751889
  C      -4.735555     -0.234137      0.384096
  C      -4.133486     -1.032871      1.512417
  O      -3.892106     -2.237416      1.442499
  N      -3.902653     -0.195859      2.601098
  C      -3.529651     -0.653668      3.761954
  C      -4.601528      1.156381      0.389319
  C      -6.641416     10.155879     -1.091592
  C      -6.531134      8.879186     -0.286449
  O      -6.827258      7.795529     -0.785513
  C      -6.049036      8.968225      1.124134
  C      -5.571347     10.165923      1.684403
  C      -5.103028     10.194227      2.994329
  C      -5.105332      9.018504      3.740647
  F      -4.662967      9.083618      5.014668
  C      -5.585709      7.806840      3.226990
  C      -5.605273      6.499446      3.966561
  O      -6.585080      5.758124      3.876876
  N      -4.419793      6.220939      4.636849
  C      -4.158696      4.936328      4.739427
  C      -6.062947      7.811223      1.914043
  C     -13.387659     -1.078945      3.208435
  C     -12.332043     -0.958014      4.287716
  O     -12.332228     -1.719721      5.251436
  C     -11.292332      0.104979      4.146673
  C     -11.207639      0.929942      3.011337
  C     -10.219704      1.904063      2.919985
  C      -9.307603      2.047606      3.963162
  F      -8.393422      3.028823      3.852093
  C      -9.348300      1.239205      5.111257
  C      -8.382802      1.341706      6.259470
  O      -8.756586      1.065146      7.404769
  N      -7.085995      1.650802      5.879673
  C      -6.290227      2.090314      6.815491
  C     -10.364999      0.284002      5.181289
  H      -6.812635      4.338457     -1.123230
  H      -5.408534      5.434754     -1.127771
  H      -5.566892      4.134852     -2.363032
  H      -6.408469      2.016329     -2.362858
  H      -6.658930     -0.461810     -2.437021
  H      -3.313361     -1.723729      3.939660
  H      -4.079946      1.611799      1.217369
  H      -7.259070     10.902037     -0.570374
  H      -5.646429     10.604132     -1.238604
  H      -7.080988      9.926744     -2.068020
  H      -5.558865     11.085505      1.099226
  H      -4.736414     11.113608      3.451517
  H      -4.962855      4.289470      4.299593
  H      -6.438126      6.879472      1.487702
  H     -14.116101     -1.840718      3.505546
  H     -12.925402     -1.372696      2.253147
  H     -13.898835     -0.119834      3.039581
  H     -11.915858      0.817358      2.190265
  H     -10.142218      2.565643      2.056930
  H      -6.682770      2.321243      7.822543
  H     -10.431505     -0.346283      6.068882
  N      -2.523064      2.411733      3.018841
  H      -1.541734      2.673924      3.135893
  H      -2.930692      3.069865      2.341479
  H      -2.563886      1.482809      2.576198
  N      -5.325792      2.033454      3.547024
  N      -6.085727      1.701046      2.782306
92
Coordinates from ORCA-job orca E -6780.204501338002
  N      -3.400147      0.195233      4.794581
  Mo     -3.849009      2.215727      4.894952
  N      -4.972899      2.259358      6.624441
  C      -4.238857      2.802478      7.775106
  C      -2.865484      2.153768      7.825135
  N      -2.229631      2.075870      6.460721
  C      -1.584548      0.739972      6.290746
  C      -2.664237     -0.290874      5.969050
  C      -1.272463      3.199207      6.234719
  C      -2.024218      4.514746      6.002432
  N      -3.200367      4.181689      5.221132
  H      -2.196583     -1.268208      5.772268
  H      -3.352421     -0.413653      6.821179
  H      -0.886171      0.806766      5.445028
  H      -1.015165      0.462626      7.194453
  H      -2.311669      4.992549      6.953214
  H      -1.372497      5.227789      5.471093
  H      -0.572045      3.285944      7.082766
  H      -0.689755      2.943766      5.339489
  H      -4.764479      2.597381      8.721719
  H      -4.161389      3.897574      7.677217
  H      -2.984259      1.126433      8.191617
  H      -2.189167      2.679346      8.517596
  C      -5.721555      4.417739     -1.350938
  C      -4.993944      3.488162     -0.414789
  O      -4.318221      3.931235      0.517767
  C      -5.139054      2.012988     -0.611262
  C      -5.859839      1.415626     -1.659345
  C      -5.983409      0.029054     -1.718912
  C      -5.399585     -0.762918     -0.729568
  F      -5.572782     -2.094513     -0.818652
  C      -4.685119     -0.209424      0.346476
  C      -4.091930     -1.005352      1.479739
  O      -3.845918     -2.209072      1.412950
  N      -3.869336     -0.168677      2.572068
  C      -3.522143     -0.637008      3.736990
  C      -4.573897      1.183562      0.358124
  C      -6.645429     10.075672     -1.120393
  C      -6.558024      8.820315     -0.279606
  O      -6.888581      7.730798     -0.743437
  C      -6.054314      8.937288      1.121412
  C      -5.542613     10.139418      1.640724
  C      -5.054197     10.194098      2.942440
  C      -5.069776      9.039623      3.721088
  F      -4.605278      9.129973      4.985793
  C      -5.583756      7.824779      3.248909
  C      -5.617489      6.539549      4.026893
  O      -6.617463      5.821422      3.987451
  N      -4.422258      6.247219      4.669549
  C      -4.163607      4.961903      4.762742
  C      -6.081492      7.802976      1.943732
  C     -13.442705     -1.047165      3.244115
  C     -12.371474     -0.957783      4.311037
  O     -12.360552     -1.744630      5.254431
  C     -11.330074      0.105491      4.183422
  C     -11.264791      0.967312      3.074330
  C     -10.274496      1.940208      2.994852
  C      -9.340373      2.045151      4.023107
  F      -8.423066      3.024759      3.925488
  C      -9.361041      1.199347      5.144331
  C      -8.372101      1.259038      6.275169
  O      -8.718081      0.928410      7.414974
  N      -7.085188      1.598379      5.889840
  C      -6.292731      2.051665      6.819768
  C     -10.380755      0.246441      5.203752
  H      -6.807456      4.326256     -1.187935
  H      -5.429066      5.454347     -1.154894
  H      -5.532341      4.161187     -2.403408
  H      -6.333481      2.023404     -2.431156
  H      -6.540842     -0.459111     -2.518744
  H      -3.321979     -1.710553      3.911348
  H      -4.072538      1.645574      1.195189
  H      -7.239193     10.851465     -0.614719
  H      -5.641460     10.495005     -1.290214
  H      -7.101028      9.829501     -2.085316
  H      -5.518945     11.041932      1.029734
  H      -4.661102     11.117693      3.368240
  H      -4.966235      4.325721      4.307988
  H      -6.484047      6.868875      1.548765
  H     -14.166163     -1.818475      3.528672
  H     -12.994451     -1.310689      2.273372
  H     -13.957443     -0.083996      3.112494
  H     -11.990472      0.885132      2.264884
  H     -10.211849      2.630067      2.152910
  H      -6.686154      2.281608      7.826671
  H     -10.431250     -0.412612      6.071318
  N      -2.524903      2.441197      3.025445
  H      -1.543365      2.704484      3.138791
  H      -2.936285      3.102602      2.353834
  H      -2.568991      1.514321      2.577316
  N      -5.321824      2.049373      3.551126
  N      -6.081660      1.741655      2.775218
92
Coordinates from ORCA-job orca E -6780.205680717790
  N      -3.403110      0.200612      4.791793
  Mo     -3.851294      2.217841      4.906356
  N      -4.971086      2.248017      6.634533
  C      -4.240366      2.795528      7.785600
  C      -2.864047      2.152220      7.834851
  N      -2.231847      2.077001      6.468552
  C      -1.588598      0.741104      6.291440
  C      -2.670198     -0.288395      5.967445
  C      -1.278926      3.203040      6.239408
  C      -2.035217      4.517998      6.017237
  N      -3.211072      4.190485      5.231242
  H      -2.203743     -1.266428      5.771447
  H      -3.360453     -0.409883      6.818051
  H      -0.892421      0.811119      5.444182
  H      -1.017264      0.458803      7.192339
  H      -2.323849      4.986327      6.972378
  H      -1.384088      5.237269      5.493607
  H      -0.572286      3.288999      7.082446
  H      -0.702551      2.951521      5.338978
  H      -4.765486      2.589412      8.732153
  H      -4.166712      3.890588      7.685876
  H      -2.977463      1.124504      8.201917
  H      -2.188051      2.680978      8.525107
  C      -5.739753      4.394561     -1.397440
  C      -5.007010      3.480712     -0.450306
  O      -4.347111      3.937367      0.486610
  C      -5.129505      2.002454     -0.641494
  C      -5.821336      1.390984     -1.700931
  C      -5.921430      0.002701     -1.758832
  C      -5.343331     -0.776665     -0.756506
  F      -5.492085     -2.110935     -0.845991
  C      -4.658007     -0.208704      0.331337
  C      -4.068584     -0.995156      1.472192
  O      -3.821256     -2.198851      1.413628
  N      -3.848607     -0.153598      2.562224
  C      -3.521785     -0.627841      3.730702
  C      -4.569957      1.185540      0.340908
  C      -6.656896     10.041472     -1.127455
  C      -6.588549      8.799116     -0.266058
  O      -6.948921      7.709901     -0.707698
  C      -6.066494      8.928265      1.127036
  C      -5.528977     10.129789      1.620889
  C      -5.023284     10.196871      2.915248
  C      -5.047058      9.054653      3.711256
  F      -4.564197      9.155892      4.968377
  C      -5.586045      7.841186      3.264790
  C      -5.625732      6.570016      4.065940
  O      -6.643802      5.876604      4.078699
  N      -4.423336      6.267138      4.684577
  C      -4.168064      4.981730      4.775359
  C      -6.101440      7.806866      1.966862
  C     -13.459122     -1.001545      3.229110
  C     -12.379453     -0.948908      4.289831
  O     -12.361309     -1.767583      5.205355
  C     -11.338208      0.117495      4.190521
  C     -11.287666      1.024313      3.117125
  C     -10.297626      1.999213      3.063716
  C      -9.348546      2.060763      4.081674
  F      -8.431297      3.043493      4.011955
  C      -9.353904      1.168909      5.166708
  C      -8.350151      1.181644      6.285158
  O      -8.673527      0.786159      7.410694
  N      -7.072398      1.553437      5.904019
  C      -6.287779      2.020652      6.831797
  C     -10.373931      0.215151      5.201423
  H      -6.826147      4.275016     -1.258551
  H      -5.478162      5.437363     -1.191985
  H      -5.521240      4.146261     -2.446321
  H      -6.289496      1.989248     -2.483363
  H      -6.454935     -0.496671     -2.567895
  H      -3.337197     -1.704141      3.904758
  H      -4.085024      1.659504      1.181511
  H      -7.230556     10.837950     -0.630875
  H      -5.646205     10.437324     -1.312458
  H      -7.125464      9.788240     -2.084262
  H      -5.498561     11.022107      0.995543
  H      -4.610161     11.120310      3.321808
  H      -4.971280      4.355005      4.311718
  H      -6.523525      6.873765      1.590419
  H     -14.176889     -1.786429      3.489695
  H     -13.018628     -1.224551      2.244837
  H     -13.979281     -0.036426      3.140001
  H     -12.025467      0.976367      2.316043
  H     -10.246825      2.723818      2.250767
  H      -6.683928      2.249806      7.837791
  H     -10.412065     -0.478933      6.041818
  N      -2.534733      2.455731      3.030075
  H      -1.552522      2.719141      3.135773
  H      -2.951696      3.118175      2.363408
  H      -2.585084      1.529108      2.580780
  N      -5.326037      2.057873      3.566553
  N      -6.091716      1.775627      2.786612
92
Coordinates from ORCA-job orca E -6780.206672467149
  N      -3.399258      0.210769      4.779534
  Mo     -3.854899      2.221899      4.913799
  N      -4.970929      2.226249      6.642235
  C      -4.245105      2.774675      7.796198
  C      -2.863402      2.142897      7.841619
  N      -2.234035      2.079066      6.473649
  C      -1.587042      0.746696      6.284023
  C      -2.666510     -0.283793      5.953600
  C      -1.289324      3.212494      6.246726
  C      -2.054740      4.524659      6.040249
  N      -3.228624      4.200609      5.248380
  H      -2.198113     -1.259973      5.753174
  H      -3.357684     -0.410254      6.802728
  H      -0.893552      0.825762      5.435308
  H      -1.012422      0.458203      7.180882
  H      -2.346734      4.977638      7.001783
  H      -1.407522      5.255405      5.527730
  H      -0.576832      3.296627      7.085138
  H      -0.718379      2.971403      5.339954
  H      -4.768495      2.560409      8.741854
  H      -4.180070      3.870525      7.700462
  H      -2.966738      1.112780      8.205052
  H      -2.190763      2.675295      8.532386
  C      -5.735782      4.397170     -1.442738
  C      -5.004932      3.491672     -0.485935
  O      -4.351875      3.954847      0.452225
  C      -5.111585      2.012165     -0.675385
  C      -5.774072      1.391879     -1.748015
  C      -5.852916      0.002070     -1.808301
  C      -5.282769     -0.769329     -0.795438
  F      -5.408471     -2.105546     -0.889623
  C      -4.627249     -0.191920      0.306534
  C      -4.042409     -0.972089      1.453095
  O      -3.793031     -2.175461      1.401419
  N      -3.825269     -0.126928      2.543181
  C      -3.513858     -0.609930      3.712470
  C      -4.560980      1.203468      0.319003
  C      -6.636348      9.961954     -1.157862
  C      -6.590605      8.740994     -0.264902
  O      -6.966924      7.646819     -0.680525
  C      -6.068717      8.896187      1.125646
  C      -5.518302     10.102785      1.592094
  C      -5.012854     10.194269      2.885153
  C      -5.048435      9.070287      3.706199
  F      -4.565004      9.194317      4.961229
  C      -5.599009      7.852362      3.286731
  C      -5.648128      6.601517      4.119615
  O      -6.672491      5.918134      4.155138
  N      -4.438946      6.285339      4.714127
  C      -4.182669      4.999800      4.797023
  C      -6.116028      7.794290      1.990457
  C     -13.498375     -0.949188      3.241651
  C     -12.404535     -0.938835      4.289042
  O     -12.378064     -1.789739      5.174563
  C     -11.360712      0.127178      4.215056
  C     -11.327072      1.079177      3.180622
  C     -10.335351      2.053391      3.150662
  C      -9.367296      2.068593      4.152313
  F      -8.449988      3.052826      4.109270
  C      -9.354565      1.130256      5.197509
  C      -8.330956      1.094106      6.297018
  O      -8.627807      0.634980      7.405651
  N      -7.063535      1.498254      5.917814
  C      -6.283473      1.973571      6.843382
  C     -10.377092      0.178383      5.210537
  H      -6.822565      4.257330     -1.328244
  H      -5.496810      5.443404     -1.226687
  H      -5.489980      4.158117     -2.487887
  H      -6.233993      1.984048     -2.539965
  H      -6.362244     -0.504467     -2.628465
  H      -3.340423     -1.688765      3.880610
  H      -4.093746      1.687401      1.164047
  H      -7.202150     10.778831     -0.685866
  H      -5.619292     10.339340     -1.346563
  H      -7.102752      9.690801     -2.110868
  H      -5.478130     10.980103      0.946400
  H      -4.590524     11.122339      3.271271
  H      -4.983749      4.380817      4.321513
  H      -6.549943      6.858840      1.634586
  H     -14.212107     -1.744908      3.479673
  H     -13.071967     -1.130349      2.242678
  H     -14.020614      0.018127      3.200393
  H     -12.080448      1.067483      2.392771
  H     -10.298117      2.812896      2.369406
  H      -6.679313      2.192489      7.851793
  H     -10.400976     -0.550929      6.021136
  N      -2.546350      2.485023      3.033511
  H      -1.564106      2.750007      3.134388
  H      -2.969967      3.152182      2.376276
  H      -2.600800      1.561469      2.576826
  N      -5.328922      2.070938      3.575994
  N      -6.100778      1.817824      2.791252
92
Coordinates from ORCA-job orca E -6780.207551793505
  N      -3.386864      0.212686      4.778497
  Mo     -3.852495      2.217732      4.917385
  N      -4.968629      2.206354      6.644391
  C      -4.249644      2.761230      7.799529
  C      -2.862236      2.141888      7.847452
  N      -2.232153      2.081409      6.479979
  C      -1.580416      0.751889      6.287504
  C      -2.656334     -0.282029      5.954128
  C      -1.294959      3.220491      6.251605
  C      -2.069033      4.528479      6.051714
  N      -3.238847      4.202548      5.253587
  H      -2.185226     -1.256977      5.754242
  H      -3.349816     -0.410107      6.801136
  H      -0.887725      0.835217      5.438478
  H      -1.004255      0.463181      7.183339
  H      -2.366811      4.971696      7.016101
  H      -1.425132      5.267751      5.547357
  H      -0.578650      3.307434      7.086594
  H      -0.727305      2.984813      5.341309
  H      -4.772980      2.543408      8.744442
  H      -4.193386      3.857377      7.702554
  H      -2.955583      1.111652      8.213350
  H      -2.195113      2.682580      8.537194
  C      -5.727929      4.356080     -1.513539
  C      -4.997128      3.470612     -0.537801
  O      -4.364625      3.951974      0.405198
  C      -5.083033      1.987541     -0.713373
  C      -5.713444      1.350608     -1.795232
  C      -5.769512     -0.040801     -1.848582
  C      -5.208330     -0.797400     -0.819868
  F      -5.309755     -2.135789     -0.910266
  C      -4.584013     -0.203655      0.292185
  C      -4.005111     -0.971649      1.449673
  O      -3.755719     -2.175438      1.411052
  N      -3.792703     -0.118076      2.535922
  C      -3.495274     -0.604484      3.708271
  C      -4.540990      1.193655      0.298671
  C      -6.661061      9.960969     -1.151851
  C      -6.620571      8.742839     -0.254734
  O      -7.007378      7.650191     -0.665125
  C      -6.091994      8.898436      1.133265
  C      -5.537170     10.104522      1.596095
  C      -5.025157     10.196346      2.886845
  C      -5.058596      9.072562      3.708192
  F      -4.568091      9.194582      4.960876
  C      -5.612579      7.855310      3.291559
  C      -5.656345      6.605446      4.126018
  O      -6.690349      5.939198      4.196841
  N      -4.445767      6.289402      4.713467
  C      -4.188951      5.004847      4.797691
  C      -6.136920      7.796859      1.998731
  C     -13.545930     -0.865608      3.251056
  C     -12.439266     -0.901846      4.284369
  O     -12.411097     -1.782380      5.140518
  C     -11.385563      0.155859      4.233675
  C     -11.360287      1.147969      3.237092
  C     -10.360641      2.114409      3.228959
  C      -9.376474      2.081635      4.214162
  F      -8.452759      3.060269      4.195721
  C      -9.353871      1.101779      5.220508
  C      -8.312500      1.016758      6.300592
  O      -8.588075      0.504263      7.391230
  N      -7.053065      1.446275      5.925259
  C      -6.276978      1.929346      6.848663
  C     -10.384644      0.158435      5.213242
  H      -6.813267      4.186874     -1.429289
  H      -5.521953      5.408366     -1.292239
  H      -5.446617      4.123240     -2.551286
  H      -6.165317      1.931002     -2.600521
  H      -6.253377     -0.559848     -2.676389
  H      -3.330412     -1.684765      3.874600
  H      -4.093030      1.694306      1.144545
  H      -7.223215     10.782366     -0.683154
  H      -5.642474     10.333318     -1.342448
  H      -7.129325      9.688516     -2.103661
  H      -5.498857     10.981137      0.949264
  H      -4.599380     11.123918      3.270522
  H      -4.986483      4.390272      4.311987
  H      -6.574742      6.861999      1.645270
  H     -14.261237     -1.666340      3.466840
  H     -13.133971     -1.008616      2.239893
  H     -14.063328      0.105254      3.255762
  H     -12.127240      1.173609      2.462714
  H     -10.329835      2.904369      2.478122
  H      -6.672614      2.138972      7.859134
  H     -10.400816     -0.602229      5.994779
  N      -2.545662      2.493911      3.036470
  H      -1.563621      2.760146      3.135470
  H      -2.973106      3.163083      2.384154
  H      -2.602811      1.571341      2.576684
  N      -5.322929      2.071734      3.578405
  N      -6.101563      1.846021      2.791429
92
Coordinates from ORCA-job orca E -6780.208376258031
  N      -3.376275      0.217233      4.786602
  Mo     -3.854295      2.215210      4.934650
  N      -4.954636      2.184774      6.668977
  C      -4.234356      2.743948      7.820907
  C      -2.839090      2.139812      7.858285
  N      -2.219627      2.085606      6.485812
  C      -1.562664      0.760385      6.283633
  C      -2.636158     -0.278198      5.955702
  C      -1.292965      3.231014      6.249118
  C      -2.078433      4.534314      6.063078
  N      -3.250999      4.205814      5.269487
  H      -2.163083     -1.250896      5.750140
  H      -3.323746     -0.410123      6.806876
  H      -0.878022      0.849985      5.428763
  H      -0.976954      0.471774      7.173231
  H      -2.373750      4.967236      7.032949
  H      -1.443266      5.282698      5.561274
  H      -0.565879      3.320823      7.074475
  H      -0.736310      3.001649      5.330481
  H      -4.749385      2.518928      8.768694
  H      -4.189740      3.840694      7.725625
  H      -2.917175      1.108933      8.225789
  H      -2.173045      2.688945      8.542346
  C      -5.761379      4.325728     -1.539887
  C      -5.024515      3.452678     -0.557184
  O      -4.394550      3.944628      0.381336
  C      -5.097652      1.967725     -0.722892
  C      -5.706798      1.318645     -1.809956
  C      -5.743495     -0.073119     -1.858601
  C      -5.184250     -0.817707     -0.820232
  F      -5.263821     -2.157505     -0.907786
  C      -4.582039     -0.211115      0.296854
  C      -4.002013     -0.967167      1.461441
  O      -3.755026     -2.171426      1.433593
  N      -3.785247     -0.105515      2.542072
  C      -3.488586     -0.595380      3.713292
  C      -4.559624      1.185830      0.299519
  C      -6.695229      9.883923     -1.164982
  C      -6.658453      8.682364     -0.245864
  O      -7.052221      7.584659     -0.635278
  C      -6.124432      8.859770      1.137266
  C      -5.566705     10.072064      1.579357
  C      -5.049714     10.183165      2.866716
  C      -5.080604      9.071710      3.704580
  F      -4.584571      9.210289      4.953487
  C      -5.636705      7.848978      3.308293
  C      -5.677209      6.612650      4.163025
  O      -6.713759      5.952236      4.253978
  N      -4.460886      6.293950      4.734535
  C      -4.201820      5.009474      4.817170
  C      -6.167137      7.771607      2.019437
  C     -13.527703     -0.743113      3.163191
  C     -12.418892     -0.846373      4.189520
  O     -12.392000     -1.777456      4.990020
  C     -11.361412      0.208530      4.200739
  C     -11.339459      1.263920      3.271177
  C     -10.337844      2.226722      3.320239
  C      -9.348612      2.127533      4.295405
  F      -8.423853      3.104899      4.336181
  C      -9.321850      1.083289      5.234771
  C      -8.274230      0.932299      6.301303
  O      -8.536233      0.345138      7.356586
  N      -7.022357      1.395873      5.946925
  C      -6.255671      1.879572      6.876732
  C     -10.354517      0.144079      5.172010
  H      -6.843677      4.132097     -1.474105
  H      -5.579797      5.381125     -1.312219
  H      -5.458078      4.102878     -2.573708
  H      -6.155180      1.889993     -2.623452
  H      -6.209412     -0.601702     -2.690489
  H      -3.327661     -1.676974      3.874750
  H      -4.123653      1.700088      1.144244
  H      -7.256458     10.715017     -0.712714
  H      -5.675909     10.250961     -1.361182
  H      -7.163192      9.594992     -2.111997
  H      -5.530299     10.938341      0.918822
  H      -4.621813     11.115926      3.234757
  H      -4.999419      4.398654      4.328556
  H      -6.609710      6.833302      1.682181
  H     -14.241081     -1.557825      3.326152
  H     -13.118923     -0.815440      2.143467
  H     -14.046812      0.224024      3.236127
  H     -12.111142      1.341436      2.505158
  H     -10.309656      3.063995      2.622627
  H      -6.651947      2.069281      7.890857
  H     -10.367333     -0.665959      5.902264
  N      -2.565240      2.507370      3.043373
  H      -1.582694      2.773985      3.133446
  H      -3.001580      3.180447      2.401695
  H      -2.628887      1.587125      2.578677
  N      -5.332783      2.077920      3.606963
  N      -6.125149      1.884840      2.824914
92
Coordinates from ORCA-job orca E -6780.209105727500
  N      -3.362020      0.218420      4.797205
  Mo     -3.855518      2.209751      4.948259
  N      -4.940661      2.161652      6.692143
  C      -4.219301      2.725399      7.840129
  C      -2.816050      2.138844      7.866894
  N      -2.206321      2.089829      6.490150
  C      -1.541881      0.769509      6.281281
  C      -2.610965     -0.275231      5.959949
  C      -1.289962      3.241648      6.245718
  C      -2.086308      4.539283      6.070286
  N      -3.260274      4.204345      5.281765
  H      -2.134832     -1.245245      5.749153
  H      -3.291912     -0.411106      6.815877
  H      -0.864600      0.864545      5.421101
  H      -0.946927      0.483832      7.165755
  H      -2.380125      4.964422      7.044177
  H      -1.460419      5.295877      5.569155
  H      -0.553814      3.335573      7.062686
  H      -0.742494      3.017991      5.320128
  H      -4.725102      2.492249      8.791085
  H      -4.188202      3.822856      7.746980
  H      -2.877823      1.107804      8.237215
  H      -2.152469      2.698188      8.545172
  C      -5.787641      4.292027     -1.560622
  C      -5.045287      3.429094     -0.572414
  O      -4.415833      3.929980      0.361465
  C      -5.108172      1.942701     -0.729493
  C      -5.699527      1.283614     -1.819964
  C      -5.721976     -0.108947     -1.862992
  C      -5.166884     -0.844065     -0.815606
  F      -5.231168     -2.184819     -0.900039
  C      -4.582602     -0.227194      0.305882
  C      -4.005563     -0.973038      1.478412
  O      -3.764378     -2.178659      1.463654
  N      -3.784321     -0.102111      2.553092
  C      -3.480022     -0.591888      3.723284
  C      -4.574833      1.170215      0.303204
  C      -6.742152      9.835100     -1.172664
  C      -6.699636      8.641246     -0.243753
  O      -7.093847      7.539762     -0.622311
  C      -6.159577      8.830951      1.135556
  C      -5.604546     10.048211      1.567093
  C      -5.082751     10.170173      2.851746
  C      -5.105862      9.064318      3.697303
  F      -4.605107      9.212308      4.943283
  C      -5.659091      7.836778      3.311691
  C      -5.694279      6.606118      4.175452
  O      -6.731005      5.946977      4.273539
  N      -4.475278      6.288876      4.742614
  C      -4.213328      5.004220      4.827448
  C      -6.194695      7.748723      2.025636
  C     -13.498370     -0.620263      3.065577
  C     -12.394014     -0.786957      4.088278
  O     -12.371029     -1.765132      4.830886
  C     -11.336645      0.265263      4.168677
  C     -11.314634      1.378717      3.309012
  C     -10.313901      2.336962      3.420352
  C      -9.325169      2.174647      4.387010
  F      -8.402664      3.148681      4.492095
  C      -9.297781      1.071873      5.257249
  C      -8.245771      0.860767      6.309891
  O      -8.499001      0.212473      7.330691
  N      -6.998604      1.348739      5.974540
  C      -6.234371      1.827846      6.907229
  C     -10.330472      0.138405      5.135027
  H      -6.866214      4.074458     -1.513453
  H      -5.629427      5.349607     -1.325453
  H      -5.462792      4.081108     -2.590743
  H      -6.144155      1.847279     -2.641006
  H      -6.173508     -0.645420     -2.697904
  H      -3.316483     -1.673580      3.880405
  H      -4.149274      1.696736      1.145787
  H      -7.307377     10.667114     -0.726808
  H      -5.724637     10.205628     -1.372073
  H      -7.209506      9.536589     -2.117114
  H      -5.574382     10.910044      0.900232
  H      -4.657097     11.107292      3.211528
  H      -5.009772      4.392483      4.338704
  H      -6.637484      6.807413      1.697236
  H     -14.208161     -1.447957      3.168459
  H     -13.085062     -0.618799      2.045155
  H     -14.023504      0.336734      3.203527
  H     -12.085924      1.505117      2.548891
  H     -10.285757      3.217441      2.777968
  H      -6.625338      1.993325      7.927704
  H     -10.342857     -0.717223      5.811635
  N      -2.581804      2.512633      3.049485
  H      -1.598454      2.778404      3.133391
  H      -3.023690      3.190299      2.416813
  H      -2.650749      1.594811      2.579713
  N      -5.340883      2.080080      3.629760
  N      -6.146361      1.919760      2.853039
92
Coordinates from ORCA-job orca E -6780.209746405761
  N      -3.368195      0.226469      4.802836
  Mo     -3.868568      2.214909      4.954589
  N      -4.942863      2.157581      6.705883
  C      -4.220220      2.723641      7.850664
  C      -2.812006      2.147183      7.870107
  N      -2.209272      2.097469      6.490587
  C      -1.543422      0.778447      6.278221
  C      -2.611496     -0.268035      5.960966
  C      -1.295770      3.249703      6.241005
  C      -2.095214      4.545936      6.072525
  N      -3.270178      4.209628      5.286824
  H      -2.135575     -1.237279      5.746426
  H      -3.288476     -0.405240      6.819871
  H      -0.870092      0.875268      5.415143
  H      -0.943539      0.493930      7.159776
  H      -2.387724      4.967324      7.048531
  H      -1.472992      5.305823      5.571820
  H      -0.553349      3.343945      7.052362
  H      -0.755036      3.027918      5.310989
  H      -4.719348      2.484723      8.803864
  H      -4.197669      3.821629      7.759537
  H      -2.864234      1.117116      8.244800
  H      -2.148935      2.713788      8.542902
  C      -5.816289      4.272621     -1.576982
  C      -5.066411      3.415808     -0.588739
  O      -4.432263      3.922041      0.338829
  C      -5.126164      1.928354     -0.738882
  C      -5.706194      1.262869     -1.831155
  C      -5.722384     -0.130031     -1.868311
  C      -5.174043     -0.858863     -0.813028
  F      -5.231891     -2.199921     -0.894307
  C      -4.601851     -0.235192      0.311447
  C      -4.033840     -0.973220      1.492637
  O      -3.806947     -2.181947      1.490751
  N      -3.807049     -0.094767      2.560067
  C      -3.494437     -0.582951      3.729683
  C      -4.599516      1.162124      0.302212
  C      -6.710460      9.861416     -1.186527
  C      -6.672076      8.664033     -0.261935
  O      -7.063471      7.563640     -0.646543
  C      -6.139284      8.849483      1.120823
  C      -5.588632     10.065805      1.560380
  C      -5.074218     10.183423      2.848379
  C      -5.099944      9.074289      3.689516
  F      -4.605794      9.217986      4.938564
  C      -5.649482      7.847381      3.296426
  C      -5.691092      6.612920      4.155040
  O      -6.728736      5.953352      4.238469
  N      -4.477276      6.294382      4.733483
  C      -4.220123      5.008454      4.824476
  C      -6.177883      7.763836      2.006853
  C     -13.463696     -0.620445      3.020656
  C     -12.366256     -0.807359      4.047042
  O     -12.335535     -1.810470      4.755387
  C     -11.322063      0.254127      4.170391
  C     -11.312530      1.399657      3.353834
  C     -10.323600      2.365160      3.502568
  C      -9.333002      2.176498      4.462438
  F      -8.420387      3.154865      4.604396
  C      -9.292772      1.040669      5.288982
  C      -8.231586      0.802972      6.326946
  O      -8.468999      0.113939      7.323955
  N      -6.992817      1.316523      5.999641
  C      -6.229236      1.797588      6.929949
  C     -10.315086      0.101558      5.132193
  H      -6.890738      4.033754     -1.544038
  H      -5.678084      5.331059     -1.333032
  H      -5.475557      4.075569     -2.605045
  H      -6.145696      1.821338     -2.658604
  H      -6.164213     -0.671990     -2.704965
  H      -3.328499     -1.664585      3.884561
  H      -4.181172      1.696628      1.143300
  H      -7.283173     10.688988     -0.741704
  H      -5.692655     10.237117     -1.374686
  H      -7.168334      9.565496     -2.136451
  H      -5.556226     10.930407      0.897087
  H      -4.652190     11.120033      3.213926
  H      -5.016718      4.397412      4.336663
  H      -6.618903      6.823712      1.672785
  H     -14.158385     -1.464990      3.081799
  H     -13.041169     -0.567623      2.005385
  H     -14.009227      0.319663      3.193263
  H     -12.084479      1.546265      2.597907
  H     -10.305109      3.269713      2.894094
  H      -6.611288      1.939766      7.957443
  H     -10.317472     -0.780304      5.774632
  N      -2.603047      2.515837      3.051719
  H      -1.617124      2.773123      3.132098
  H      -3.042465      3.200457      2.425037
  H      -2.682057      1.600641      2.577935
  N      -5.360242      2.099776      3.642217
  N      -6.176701      1.972761      2.870594
92
Coordinates from ORCA-job orca E -6780.210386375220
  N      -3.377572      0.236777      4.801986
  Mo     -3.883832      2.224108      4.956880
  N      -4.952541      2.158771      6.711722
  C      -4.230506      2.723859      7.856213
  C      -2.818782      2.154341      7.871300
  N      -2.219319      2.105329      6.490520
  C      -1.552682      0.787102      6.275576
  C      -2.619587     -0.259581      5.957846
  C      -1.305802      3.256944      6.240994
  C      -2.105599      4.553061      6.077023
  N      -3.279679      4.217106      5.290798
  H      -2.143563     -1.228130      5.740637
  H      -3.295381     -0.398539      6.817506
  H      -0.879887      0.886121      5.412364
  H      -0.951625      0.502320      7.156247
  H      -2.399113      4.971695      7.053910
  H      -1.484224      5.314840      5.578148
  H      -0.560826      3.349257      7.050295
  H      -0.767639      3.037457      5.308937
  H      -4.725747      2.478452      8.809875
  H      -4.213972      3.822408      7.769323
  H      -2.865162      1.124715      8.248270
  H      -2.156513      2.725153      8.541263
  C      -5.836553      4.264518     -1.590844
  C      -5.078842      3.411693     -0.605003
  O      -4.437155      3.921295      0.315309
  C      -5.137097      1.923477     -0.751249
  C      -5.707781      1.254473     -1.846146
  C      -5.720052     -0.138372     -1.879802
  C      -5.179163     -0.863728     -0.818321
  F      -5.233722     -2.204903     -0.898607
  C      -4.617092     -0.236519      0.309610
  C      -4.062079     -0.969367      1.499679
  O      -3.850492     -2.181206      1.508540
  N      -3.832160     -0.085720      2.561355
  C      -3.509702     -0.571986      3.729778
  C      -4.616841      1.160794      0.295606
  C      -6.646859      9.917512     -1.201828
  C      -6.614738      8.710889     -0.288997
  O      -7.000839      7.613735     -0.687678
  C      -6.096101      8.884507      1.100652
  C      -5.552077     10.097594      1.557181
  C      -5.051061     10.203855      2.851235
  C      -5.082917      9.087043      3.681951
  F      -4.600991      9.220841      4.936768
  C      -5.626618      7.862870      3.272410
  C      -5.677744      6.619387      4.117666
  O      -6.713844      5.954493      4.173305
  N      -4.473116      6.302447      4.717312
  C      -4.223899      5.015148      4.815968
  C      -6.142103      7.791008      1.976623
  C     -13.451149     -0.675408      3.028395
  C     -12.351272     -0.861509      4.052095
  O     -12.309613     -1.871272      4.750234
  C     -11.322933      0.213660      4.192100
  C     -11.333906      1.373865      3.397283
  C     -10.358913      2.351633      3.559921
  C      -9.360684      2.159216      4.511398
  F      -8.460655      3.147230      4.667504
  C      -9.300068      1.007662      5.315206
  C      -8.226967      0.762333      6.339410
  O      -8.447907      0.051037      7.323935
  N      -6.996472      1.295509      6.013184
  C      -6.232660      1.777338      6.941440
  C     -10.309491      0.057682      5.146326
  H      -6.906600      4.005932     -1.570859
  H      -5.717053      5.323176     -1.337625
  H      -5.482402      4.082252     -2.617381
  H      -6.141736      1.809930     -2.678602
  H      -6.153492     -0.683798     -2.718613
  H      -3.337684     -1.652960      3.882609
  H      -4.206048      1.698808      1.138269
  H      -7.229292     10.737026     -0.754553
  H      -5.628707     10.300384     -1.372633
  H      -7.091482      9.629951     -2.160519
  H      -5.514392     10.968607      0.902592
  H      -4.634536     11.137933      3.229407
  H      -5.019803      4.404060      4.328937
  H      -6.579179      6.853616      1.630042
  H     -14.130165     -1.533642      3.071958
  H     -13.028860     -0.593772      2.014989
  H     -14.014894      0.250570      3.219007
  H     -12.110983      1.523822      2.647328
  H     -10.356271      3.267612      2.968534
  H      -6.606540      1.899861      7.974630
  H     -10.296674     -0.836640      5.771167
  N      -2.620755      2.519779      3.053463
  H      -1.631717      2.765318      3.132959
  H      -3.052802      3.212277      2.430430
  H      -2.710490      1.607692      2.575384
  N      -5.380056      2.126732      3.646444
  N      -6.203923      2.031662      2.878249
92
Coordinates from ORCA-job orca E -6780.211045207446
  N      -3.392764      0.247509      4.799002
  Mo     -3.900721      2.236410      4.961186
  N      -4.965267      2.166069      6.717327
  C      -4.242647      2.727179      7.862612
  C      -2.829775      2.159337      7.874025
  N      -2.232892      2.111086      6.491976
  C      -1.568255      0.792078      6.274651
  C      -2.636095     -0.251747      5.954122
  C      -1.315354      3.259760      6.244177
  C      -2.111051      4.558086      6.082553
  N      -3.285155      4.225163      5.296047
  H      -2.161385     -1.220521      5.735085
  H      -3.312151     -0.391459      6.813537
  H      -0.894219      0.892298      5.412612
  H      -0.968414      0.504980      7.155352
  H      -2.404573      4.976267      7.059573
  H      -1.487995      5.319034      5.584559
  H      -0.569407      3.347598      7.053040
  H      -0.778425      3.040950      5.311271
  H      -4.735572      2.476865      8.816196
  H      -4.227824      3.826162      7.780465
  H      -2.874570      1.129783      8.251505
  H      -2.166368      2.730649      8.542258
  C      -5.854707      4.267791     -1.596732
  C      -5.089399      3.416324     -0.615751
  O      -4.440375      3.926489      0.298882
  C      -5.150283      1.927728     -0.759996
  C      -5.715515      1.258199     -1.857619
  C      -5.727318     -0.134271     -1.889987
  C      -5.193611     -0.859020     -0.824421
  F      -5.248903     -2.200242     -0.905105
  C      -4.638122     -0.231497      0.306524
  C      -4.097878     -0.962190      1.504503
  O      -3.902327     -2.177014      1.521342
  N      -3.864780     -0.075961      2.562238
  C      -3.529999     -0.560738      3.728126
  C      -4.635673      1.165848      0.289666
  C      -6.583145      9.976406     -1.215897
  C      -6.558372      8.761395     -0.313950
  O      -6.944349      7.668638     -0.724240
  C      -6.046235      8.921887      1.079657
  C      -5.501503     10.129748      1.549364
  C      -5.007571     10.223502      2.846820
  C      -5.046570      9.100051      3.668385
  F      -4.571123      9.224182      4.926570
  C      -5.591082      7.880636      3.245930
  C      -5.652498      6.629010      4.078267
  O      -6.686195      5.958580      4.106259
  N      -4.457279      6.313507      4.699658
  C      -4.221021      5.024212      4.807068
  C      -6.099758      7.821742      1.946463
  C     -13.432786     -0.767274      3.045628
  C     -12.334639     -0.932328      4.074610
  O     -12.270610     -1.945742      4.765473
  C     -11.325002      0.160429      4.216840
  C     -11.361206      1.325701      3.431114
  C     -10.403810      2.320690      3.596868
  C      -9.396793      2.139332      4.541469
  F      -8.513349      3.142148      4.701708
  C      -9.310711      0.982041      5.334603
  C      -8.227016      0.741939      6.348921
  O      -8.433112      0.020472      7.329152
  N      -7.004537      1.290529      6.019748
  C      -6.240909      1.770864      6.948711
  C     -10.303326      0.015538      5.163859
  H      -6.920647      3.992811     -1.588157
  H      -5.751071      5.325987     -1.334259
  H      -5.490017      4.100170     -2.622261
  H      -6.144102      1.813074     -2.693191
  H      -6.155135     -0.681014     -2.730769
  H      -3.349197     -1.640599      3.878761
  H      -4.231377      1.702225      1.136980
  H      -7.169239     10.790781     -0.764061
  H      -5.563984     10.361362     -1.374805
  H      -7.020460      9.698360     -2.180616
  H      -5.457930     11.006496      0.902959
  H      -4.591072     11.153434      3.234961
  H      -5.017787      4.413197      4.323205
  H      -6.537871      6.888517      1.590289
  H     -14.088648     -1.643714      3.077574
  H     -13.006906     -0.664494      2.035679
  H     -14.022910      0.141076      3.240875
  H     -12.144489      1.468105      2.686287
  H     -10.421113      3.241314      3.013126
  H      -6.609507      1.878913      7.985533
  H     -10.271918     -0.883590      5.780891
  N      -2.638927      2.522149      3.057077
  H      -1.646119      2.752648      3.135490
  H      -3.060121      3.222595      2.435554
  H      -2.741379      1.613113      2.575618
  N      -5.402542      2.161240      3.651375
  N      -6.231673      2.097532      2.886175
92
Coordinates from ORCA-job orca E -6780.211706680721
  N      -3.407870      0.257832      4.790414
  Mo     -3.918067      2.249344      4.966782
  N      -4.981551      2.172389      6.721089
  C      -4.259273      2.728234      7.868936
  C      -2.846655      2.159905      7.878417
  N      -2.250403      2.115284      6.495575
  C      -1.586977      0.795847      6.275011
  C      -2.654921     -0.244443      5.946867
  C      -1.327952      3.261575      6.252601
  C      -2.118707      4.562317      6.091619
  N      -3.292148      4.232638      5.303461
  H      -2.180221     -1.212979      5.726465
  H      -3.333483     -0.386514      6.803939
  H      -0.909586      0.898870      5.416003
  H      -0.990732      0.504676      7.156695
  H      -2.413321      4.980184      7.068398
  H      -1.493276      5.322237      5.595196
  H      -0.583422      3.343800      7.063195
  H      -0.789953      3.043781      5.320118
  H      -4.752127      2.473831      8.821411
  H      -4.244007      3.827530      7.791654
  H      -2.891854      1.129524      8.253478
  H      -2.182209      2.729093      8.547201
  C      -5.862423      4.283594     -1.600918
  C      -5.094097      3.431709     -0.623022
  O      -4.439398      3.940478      0.288123
  C      -5.155674      1.943198     -0.769537
  C      -5.714428      1.275660     -1.872159
  C      -5.724660     -0.116313     -1.907462
  C      -5.197622     -0.842945     -0.839735
  F      -5.252627     -2.184228     -0.923899
  C      -4.649806     -0.217711      0.295778
  C      -4.124190     -0.949489      1.499734
  O      -3.940281     -2.166348      1.520165
  N      -3.892329     -0.064071      2.557577
  C      -3.544656     -0.548913      3.719754
  C      -4.645743      1.179708      0.280320
  C      -6.520919     10.026019     -1.232160
  C      -6.505284      8.805409     -0.337583
  O      -6.899427      7.718056     -0.754042
  C      -5.994719      8.954582      1.057864
  C      -5.441200     10.155739      1.534924
  C      -4.949471     10.238300      2.833713
  C      -4.999155      9.111121      3.649880
  F      -4.525626      9.227670      4.909427
  C      -5.552504      7.898253      3.220145
  C      -5.625968      6.641653      4.043360
  O      -6.658881      5.969304      4.050741
  N      -4.439341      6.324955      4.683939
  C      -4.218365      5.033445      4.799437
  C      -6.058891      7.851110      1.918986
  C     -13.434374     -0.868297      3.094154
  C     -12.321633     -1.015017      4.110068
  O     -12.243287     -2.018833      4.813109
  C     -11.331218      0.096363      4.243812
  C     -11.395128      1.260556      3.458838
  C     -10.455511      2.273725      3.618334
  C      -9.438674      2.111843      4.555818
  F      -8.572862      3.131306      4.712395
  C      -9.324878      0.956554      5.347351
  C      -8.231691      0.731066      6.354462
  O      -8.424213      0.009438      7.337833
  N      -7.016880      1.291279      6.017668
  C      -6.254050      1.768769      6.950018
  C     -10.299983     -0.028747      5.183352
  H      -6.925021      3.996607     -1.605519
  H      -5.772048      5.340935     -1.330033
  H      -5.486341      4.128800     -2.624474
  H      -6.138178      1.832181     -2.708959
  H      -6.146219     -0.662358     -2.751745
  H      -3.350619     -1.626966      3.866735
  H      -4.250271      1.709402      1.136482
  H      -7.104104     10.839860     -0.775743
  H      -5.499606     10.406916     -1.385750
  H      -6.957125      9.756488     -2.199664
  H      -5.388878     11.035820      0.893903
  H      -4.526483     11.162734      3.227657
  H      -5.015465      4.421672      4.319158
  H      -6.503310      6.923086      1.557379
  H     -14.076123     -1.754624      3.135199
  H     -13.021898     -0.760013      2.079400
  H     -14.036375      0.030844      3.295118
  H     -12.186006      1.389185      2.719708
  H     -10.494436      3.194068      3.035361
  H      -6.621630      1.868066      7.988038
  H     -10.248235     -0.927155      5.799748
  N      -2.656035      2.527133      3.062593
  H      -1.659623      2.742170      3.140403
  H      -3.064827      3.234929      2.441104
  H      -2.770677      1.621278      2.577601
  N      -5.424546      2.196958      3.654715
  N      -6.255555      2.161587      2.890652
92
Coordinates from ORCA-job orca E -6780.212365129992
  N      -3.420574      0.268510      4.776726
  Mo     -3.936169      2.261422      4.974375
  N      -4.999028      2.173880      6.726367
  C      -4.276752      2.724735      7.877028
  C      -2.864667      2.156201      7.883898
  N      -2.269284      2.119190      6.499988
  C      -1.604642      0.801055      6.273096
  C      -2.670758     -0.236984      5.934446
  C      -1.344427      3.265664      6.263253
  C      -2.133089      4.567351      6.103740
  N      -3.305445      4.239549      5.313379
  H      -2.193928     -1.204046      5.711567
  H      -3.352473     -0.384412      6.788087
  H      -0.924161      0.909913      5.417281
  H      -1.011651      0.504468      7.155006
  H      -2.429531      4.983115      7.080899
  H      -1.507001      5.328216      5.609837
  H      -0.601935      3.342878      7.075998
  H      -0.804884      3.050501      5.331101
  H      -4.770026      2.466510      8.828206
  H      -4.260943      3.824239      7.804178
  H      -2.909408      1.123919      8.253592
  H      -2.199565      2.722149      8.554632
  C      -5.875975      4.307200     -1.603230
  C      -5.103543      3.455168     -0.628977
  O      -4.448632      3.962639      0.282590
  C      -5.160732      1.966876     -0.780512
  C      -5.710263      1.301768     -1.889665
  C      -5.714774     -0.089920     -1.931302
  C      -5.192287     -0.819223     -0.862959
  F      -5.242395     -2.160593     -0.952912
  C      -4.654700     -0.196670      0.278344
  C      -4.139216     -0.931217      1.485374
  O      -3.959877     -2.148821      1.505806
  N      -3.912264     -0.048717      2.546799
  C      -3.552174     -0.535219      3.704626
  C      -4.653540      1.201017      0.268299
  C      -6.452175     10.053373     -1.255904
  C      -6.454369      8.833618     -0.360100
  O      -6.862116      7.751133     -0.776086
  C      -5.943172      8.976910      1.035802
  C      -5.372380     10.170462      1.512002
  C      -4.880357     10.246552      2.810996
  C      -4.946786      9.120893      3.628426
  F      -4.472355      9.233674      4.887908
  C      -5.517423      7.915801      3.199302
  C      -5.606859      6.660182      4.021415
  O      -6.643046      5.992694      4.018981
  N      -4.427419      6.336499      4.674941
  C      -4.222135      5.043004      4.795897
  C      -6.023987      7.875755      1.897800
  C     -13.438002     -0.964850      3.143753
  C     -12.319717     -1.089414      4.156581
  O     -12.217205     -2.092859      4.856977
  C     -11.343861      0.035992      4.278647
  C     -11.432400      1.198685      3.493676
  C     -10.507449      2.226459      3.645534
  C      -9.480742      2.081103      4.574466
  F      -8.629829      3.114466      4.726078
  C      -9.341421      0.928860      5.364934
  C      -8.238990      0.718953      6.364758
  O      -8.418737      0.001765      7.354545
  N      -7.031333      1.288611      6.017296
  C      -6.268435      1.763483      6.952947
  C     -10.302281     -0.072397      5.209101
  H      -6.934813      4.007702     -1.621040
  H      -5.800532      5.363202     -1.322649
  H      -5.488578      4.166941     -2.624767
  H      -6.130915      1.860665     -2.726324
  H      -6.128354     -0.634307     -2.780529
  H      -3.342387     -1.610999      3.845898
  H      -4.269414      1.722272      1.134922
  H      -7.026837     10.874437     -0.801713
  H      -5.426003     10.421721     -1.407039
  H      -6.888889      9.788034     -2.224294
  H      -5.306375     11.049328      0.870668
  H      -4.444030     11.164761      3.204790
  H      -5.018905      4.430560      4.318401
  H      -6.481075      6.953714      1.536769
  H     -14.061281     -1.864138      3.186519
  H     -13.031236     -0.847261      2.127767
  H     -14.057323     -0.078470      3.347800
  H     -12.231327      1.315142      2.761292
  H     -10.565997      3.146069      3.063097
  H      -6.636625      1.857315      7.991030
  H     -10.231657     -0.969305      5.825598
  N      -2.675518      2.538353      3.068889
  H      -1.676075      2.739879      3.145312
  H      -3.073997      3.252975      2.448461
  H      -2.801255      1.635930      2.579511
  N      -5.446903      2.229627      3.659946
  N      -6.278417      2.218646      2.896199
92
Coordinates from ORCA-job orca E -6780.213054910958
  N      -3.431705      0.279355      4.762579
  Mo     -3.955056      2.271965      4.985599
  N      -5.016112      2.172361      6.736467
  C      -4.292151      2.719156      7.888904
  C      -2.880548      2.150636      7.891249
  N      -2.287624      2.123274      6.505637
  C      -1.620246      0.807808      6.269887
  C      -2.683245     -0.229560      5.920512
  C      -1.363213      3.271964      6.273919
  C      -2.152944      4.573053      6.116358
  N      -3.324651      4.245348      5.324676
  H      -2.202900     -1.194189      5.693988
  H      -3.367750     -0.384461      6.770579
  H      -0.938243      0.924389      5.416326
  H      -1.028805      0.505276      7.150658
  H      -2.450840      4.986047      7.094324
  H      -1.528299      5.336242      5.624474
  H      -0.622145      3.346081      7.088035
  H      -0.822945      3.059792      5.341561
  H      -4.785285      2.457875      8.839272
  H      -4.275956      3.818746      7.819385
  H      -2.923684      1.115808      8.253818
  H      -2.214542      2.712925      8.564120
  C      -5.899196      4.332338     -1.604066
  C      -5.122446      3.481187     -0.632607
  O      -4.470952      3.988509      0.281364
  C      -5.170840      1.993060     -0.789671
  C      -5.708834      1.329721     -1.905762
  C      -5.703846     -0.061733     -1.955392
  C      -5.183428     -0.793261     -0.887379
  F      -5.223921     -2.134557     -0.984142
  C      -4.657898     -0.172565      0.260023
  C      -4.146465     -0.910254      1.467278
  O      -3.965014     -2.127482      1.484912
  N      -3.926781     -0.031700      2.533966
  C      -3.555291     -0.520286      3.687550
  C      -4.664710      1.225292      0.257914
  C      -6.387366     10.062294     -1.282510
  C      -6.412099      8.848785     -0.378840
  O      -6.842259      7.772009     -0.787135
  C      -5.895035      8.990238      1.015150
  C      -5.298180     10.174601      1.482293
  C      -4.801292     10.248193      2.779656
  C      -4.888776      9.129039      3.604209
  F      -4.408971      9.240403      4.861703
  C      -5.485167      7.933364      3.183533
  C      -5.594232      6.684630      4.012469
  O      -6.638459      6.029727      4.011891
  N      -4.420715      6.347756      4.671543
  C      -4.231890      5.052809      4.795642
  C      -5.996410      7.896377      1.883836
  C     -13.438284     -1.046226      3.181850
  C     -12.311866     -1.158171      4.187250
  O     -12.191529     -2.161664      4.884743
  C     -11.350427     -0.020293      4.305527
  C     -11.459868      1.143807      3.524555
  C     -10.548733      2.183775      3.674928
  C      -9.515502      2.050137      4.597821
  F      -8.678909      3.095748      4.749466
  C      -9.354659      0.898632      5.384180
  C      -8.246343      0.703724      6.379867
  O      -8.415937     -0.009233      7.374985
  N      -7.044865      1.282530      6.023506
  C      -6.282134      1.755920      6.962180
  C     -10.302288     -0.116428      5.230103
  H      -6.954167      4.020758     -1.633963
  H      -5.838890      5.386768     -1.313910
  H      -5.501253      4.206363     -2.623495
  H      -6.127891      1.890765     -2.741727
  H      -6.108085     -0.604145     -2.810336
  H      -3.328888     -1.593484      3.821889
  H      -4.293284      1.738726      1.134775
  H      -6.945869     10.897440     -0.833942
  H      -5.354538     10.409838     -1.437392
  H      -6.830102      9.798439     -2.248598
  H      -5.215448     11.047958      0.835408
  H      -4.344792     11.159151      3.167335
  H      -5.028743      4.440784      4.320253
  H      -6.473390      6.981761      1.529674
  H     -14.047821     -1.954835      3.225728
  H     -13.040587     -0.918869      2.163510
  H     -14.068637     -0.169747      3.394390
  H     -12.264505      1.250768      2.797022
  H     -10.623940      3.104241      3.095752
  H      -6.651675      1.844692      7.999932
  H     -10.215090     -1.013593      5.844029
  N      -2.698317      2.553747      3.076499
  H      -1.696491      2.744422      3.150263
  H      -3.089985      3.274303      2.458616
  H      -2.834024      1.654458      2.582953
  N      -5.470658      2.257284      3.670838
  N      -6.302636      2.265873      2.907924
92
Coordinates from ORCA-job orca E -6780.213831876246
  N      -3.442802      0.290266      4.746734
  Mo     -3.974575      2.281090      4.999107
  N      -5.034459      2.168688      6.749804
  C      -4.307192      2.712239      7.903207
  C      -2.896717      2.143019      7.899987
  N      -2.306970      2.126735      6.512608
  C      -1.636042      0.814830      6.266150
  C      -2.695131     -0.222740      5.904781
  C      -1.385410      3.279609      6.284891
  C      -2.178993      4.578614      6.128414
  N      -3.350094      4.249118      5.335534
  H      -2.210344     -1.184268      5.673864
  H      -3.382959     -0.386815      6.750453
  H      -0.953418      0.940295      5.414357
  H      -1.045303      0.505465      7.144899
  H      -2.478462      4.988778      7.107180
  H      -1.557498      5.345162      5.638015
  H      -0.645860      3.352998      7.100236
  H      -0.844504      3.070215      5.352349
  H      -4.800446      2.449179      8.852964
  H      -4.290081      3.811777      7.835699
  H      -2.938094      1.105058      8.253622
  H      -2.229684      2.700846      8.575653
  C      -5.921332      4.361467     -1.609432
  C      -5.146299      3.510911     -0.635970
  O      -4.502680      4.018358      0.283457
  C      -5.182630      2.023157     -0.799053
  C      -5.706144      1.361763     -1.922938
  C      -5.689819     -0.029571     -1.982171
  C      -5.170749     -0.763596     -0.915072
  F      -5.198168     -2.104434     -1.019867
  C      -4.659047     -0.144695      0.239363
  C      -4.145585     -0.887088      1.443366
  O      -3.954620     -2.102698      1.454711
  N      -3.935815     -0.013870      2.517069
  C      -3.555072     -0.504329      3.667292
  C      -4.677836      1.253190      0.247893
  C      -6.328045     10.058885     -1.310188
  C      -6.381034      8.857325     -0.392279
  O      -6.845747      7.789019     -0.785126
  C      -5.849396      8.998766      0.996292
  C      -5.214412     10.170088      1.445213
  C      -4.705231     10.243585      2.738085
  C      -4.818898      9.136469      3.575567
  F      -4.327011      9.246999      4.828356
  C      -5.452994      7.953973      3.172142
  C      -5.586634      6.718815      4.016358
  O      -6.645136      6.087506      4.031540
  N      -4.418064      6.359057      4.671700
  C      -4.246948      5.063272      4.796156
  C      -5.975785      7.917446      1.877401
  C     -13.438204     -1.122610      3.216016
  C     -12.305060     -1.224893      4.215163
  O     -12.169223     -2.229672      4.908158
  C     -11.356445     -0.076562      4.332138
  C     -11.482323      1.088728      3.554028
  C     -10.583221      2.138479      3.704483
  C      -9.546389      2.014572      4.624184
  F      -8.723212      3.071076      4.776405
  C      -9.368546      0.864390      5.408216
  C      -8.257316      0.687800      6.403378
  O      -8.419669     -0.016745      7.405877
  N      -7.060824      1.274032      6.037271
  C      -6.297084      1.747754      6.977216
  C     -10.304972     -0.162199      5.253954
  H      -6.973475      4.041995     -1.652494
  H      -5.873401      5.414281     -1.310965
  H      -5.511238      4.246650     -2.625406
  H      -6.123529      1.925317     -2.758109
  H      -6.083395     -0.568804     -2.844111
  H      -3.311718     -1.574608      3.794058
  H      -4.320259      1.759125      1.134744
  H      -6.858988     10.916038     -0.869749
  H      -5.286665     10.374147     -1.477070
  H      -6.785225      9.795637     -2.269833
  H      -5.111595     11.033152      0.787372
  H      -4.219116     11.144598      3.112927
  H      -5.044658      4.453689      4.320890
  H      -6.481863      7.013253      1.537031
  H     -14.036407     -2.038769      3.260544
  H     -13.048891     -0.987150      2.195504
  H     -14.076715     -0.254130      3.437049
  H     -12.290818      1.186197      2.829384
  H     -10.671810      3.059200      3.127495
  H      -6.668136      1.832592      8.014424
  H     -10.203940     -1.058771      5.866762
  N      -2.722401      2.574072      3.084670
  H      -1.718890      2.756847      3.155677
  H      -3.110669      3.299940      2.470973
  H      -2.866476      1.677558      2.587045
  N      -5.494593      2.278964      3.685238
  N      -6.326891      2.299408      2.923241
92
Coordinates from ORCA-job orca E -6780.214667153008
  N      -3.451731      0.300550      4.735635
  Mo     -3.993062      2.287503      5.015578
  N      -5.049098      2.162291      6.769341
  C      -4.316502      2.703706      7.921711
  C      -2.906179      2.135250      7.910089
  N      -2.322129      2.129584      6.520349
  C      -1.647463      0.821953      6.262105
  C      -2.702509     -0.217285      5.891656
  C      -1.406564      3.288062      6.293567
  C      -2.207145      4.583424      6.138419
  N      -3.378238      4.250244      5.345595
  H      -2.213186     -1.175164      5.654927
  H      -3.391907     -0.391174      6.734137
  H      -0.966606      0.956444      5.410299
  H      -1.054759      0.506577      7.137334
  H      -2.507536      4.991304      7.117896
  H      -1.590585      5.353850      5.648032
  H      -0.666985      3.364012      7.108515
  H      -0.866266      3.081474      5.360123
  H      -4.807543      2.438372      8.871935
  H      -4.300136      3.803248      7.855967
  H      -2.944244      1.094317      8.255358
  H      -2.237741      2.689672      8.587330
  C      -5.955967      4.381309     -1.615185
  C      -5.180859      3.534195     -0.638401
  O      -4.550734      4.044666      0.288685
  C      -5.201737      2.046640     -0.804876
  C      -5.708405      1.384965     -1.935827
  C      -5.677703     -0.006092     -2.003035
  C      -5.158451     -0.740235     -0.936119
  F      -5.168940     -2.080309     -1.047818
  C      -4.662004     -0.120801      0.224907
  C      -4.141090     -0.865488      1.424531
  O      -3.936780     -2.078768      1.429408
  N      -3.941703      0.003588      2.503751
  C      -3.553556     -0.488147      3.651147
  C      -4.697843      1.276675      0.243225
  C      -6.285535     10.046634     -1.334960
  C      -6.364159      8.859272     -0.400929
  O      -6.863739      7.800100     -0.775670
  C      -5.813357      9.001737      0.980056
  C      -5.139483     10.159044      1.407041
  C      -4.613978     10.234207      2.693588
  C      -4.750857      9.141354      3.545835
  F      -4.243573      9.251353      4.792380
  C      -5.423575      7.972767      3.163460
  C      -5.580780      6.753496      4.025695
  O      -6.654924      6.150164      4.061371
  N      -4.417817      6.368228      4.673578
  C      -4.264351      5.072255      4.796421
  C      -5.961788      7.934770      1.875662
  C     -13.426275     -1.170663      3.219813
  C     -12.290805     -1.273552      4.216548
  O     -12.146513     -2.283959      4.899755
  C     -11.353144     -0.117824      4.345632
  C     -11.488581      1.053732      3.577390
  C     -10.599641      2.109833      3.738931
  C      -9.563875      1.986583      4.659789
  F      -8.752131      3.050527      4.822074
  C      -9.376323      0.831621      5.434754
  C      -8.265551      0.666091      6.431988
  O      -8.424248     -0.035617      7.436584
  N      -7.072877      1.260583      6.062108
  C      -6.307445      1.734538      7.001768
  C     -10.303494     -0.202113      5.269308
  H      -7.003985      4.050349     -1.671248
  H      -5.923538      5.432271     -1.307960
  H      -5.533281      4.279126     -2.627324
  H      -6.124566      1.949062     -2.771377
  H      -6.059216     -0.543190     -2.871743
  H      -3.294533     -1.555622      3.769926
  H      -4.354156      1.780149      1.136958
  H      -6.786776     10.925867     -0.903331
  H      -5.236957     10.328558     -1.516623
  H      -6.759731      9.783474     -2.286485
  H      -5.019406     11.009879      0.736209
  H      -4.097660     11.124960      3.052406
  H      -5.064622      4.467879      4.319633
  H      -6.498061      7.041750      1.552338
  H     -14.016168     -2.092634      3.255924
  H     -13.041064     -1.021207      2.199740
  H     -14.071088     -0.309856      3.452893
  H     -12.297301      1.147802      2.852495
  H     -10.696313      3.034465      3.169464
  H      -6.677338      1.811327      8.039857
  H     -10.193802     -1.102172      5.875763
  N      -2.747726      2.594270      3.093545
  H      -1.743203      2.772220      3.161226
  H      -3.136943      3.324916      2.486510
  H      -2.898674      1.700278      2.592385
  N      -5.518458      2.293978      3.706213
  N      -6.353148      2.321037      2.946497
92
Coordinates from ORCA-job orca E -6780.215548578593
  N      -3.458818      0.307742      4.730720
  Mo     -4.012017      2.289507      5.032484
  N      -5.060476      2.152806      6.792744
  C      -4.321660      2.693789      7.941810
  C      -2.910063      2.128981      7.919374
  N      -2.333992      2.132277      6.526812
  C      -1.654597      0.829416      6.257858
  C      -2.705106     -0.213575      5.883086
  C      -1.427528      3.297638      6.297259
  C      -2.237560      4.587540      6.142227
  N      -3.409002      4.247880      5.351025
  H      -2.210954     -1.167376      5.640180
  H      -3.393266     -0.396636      6.724712
  H      -0.977713      0.972217      5.404300
  H      -1.057212      0.510862      7.128783
  H      -2.538456      4.995064      7.121616
  H      -1.627305      5.361413      5.649408
  H      -0.686694      3.380161      7.110396
  H      -0.888305      3.093788      5.362656
  H      -4.807105      2.425232      8.893982
  H      -4.308828      3.793436      7.877726
  H      -2.943259      1.085717      8.258273
  H      -2.240059      2.681892      8.596431
  C      -5.993442      4.392370     -1.616538
  C      -5.222328      3.548096     -0.633547
  O      -4.602471      4.061777      0.298660
  C      -5.226069      2.061261     -0.804510
  C      -5.714655      1.399348     -1.942730
  C      -5.667785      0.008907     -2.017257
  C      -5.147549     -0.724665     -0.950518
  F      -5.139511     -2.063660     -1.069530
  C      -4.666881     -0.104650      0.217430
  C      -4.136343     -0.849751      1.412764
  O      -3.916262     -2.060279      1.411083
  N      -3.948018      0.016434      2.495851
  C      -3.552019     -0.474967      3.641050
  C      -4.722898      1.291710      0.244904
  C      -6.251801     10.047851     -1.356097
  C      -6.350136      8.870067     -0.411985
  O      -6.881331      7.821505     -0.772940
  C      -5.781945      9.009218      0.962242
  C      -5.074384     10.151913      1.372475
  C      -4.533834     10.225145      2.653056
  C      -4.690310      9.143663      3.515802
  F      -4.168970      9.249543      4.756753
  C      -5.396972      7.989311      3.149999
  C      -5.576431      6.782253      4.025254
  O      -6.665585      6.207672      4.076924
  N      -4.421321      6.372406      4.668817
  C      -4.284510      5.076220      4.790224
  C      -5.949064      7.953309      1.868419
  C     -13.405272     -1.202500      3.205233
  C     -12.271480     -1.310223      4.203551
  O     -12.121703     -2.328735      4.873495
  C     -11.344203     -0.148485      4.352492
  C     -11.485519      1.031436      3.597879
  C     -10.606349      2.092656      3.776774
  C      -9.574216      1.965741      4.701578
  F      -8.773260      3.035177      4.879960
  C      -9.381166      0.802270      5.463402
  C      -8.272363      0.641150      6.463884
  O      -8.430055     -0.061979      7.466750
  N      -7.082627      1.243445      6.095171
  C      -6.314272      1.716415      7.032709
  C     -10.299353     -0.236027      5.280773
  H      -7.037586      4.051823     -1.686101
  H      -5.973670      5.441600     -1.302043
  H      -5.557635      4.300433     -2.624079
  H      -6.129683      1.963181     -2.779175
  H      -6.036500     -0.526338     -2.892635
  H      -3.277195     -1.539391      3.751948
  H      -4.393027      1.796731      1.143048
  H      -6.726173     10.943610     -0.928047
  H      -5.198307     10.301542     -1.550979
  H      -6.742319      9.789008     -2.300598
  H      -4.940070     10.992985      0.692039
  H      -3.991320     11.105423      2.998979
  H      -5.088739      4.478628      4.311540
  H      -6.511628      7.071902      1.558533
  H     -13.987456     -2.129846      3.226440
  H     -13.019815     -1.034902      2.188114
  H     -14.057405     -0.350448      3.450525
  H     -12.292048      1.125581      2.870541
  H     -10.708268      3.023138      3.217843
  H      -6.679113      1.781914      8.073469
  H     -10.184379     -1.141964      5.877708
  N      -2.775676      2.608178      3.101238
  H      -1.770658      2.783877      3.165261
  H      -3.169162      3.342989      2.502559
  H      -2.931809      1.716403      2.597250
  N      -5.544004      2.298509      3.731600
  N      -6.382134      2.327822      2.975605
92
Coordinates from ORCA-job orca E -6780.215784429520
  N      -3.449624      0.311819      4.740213
  Mo     -4.054338      2.277664      5.070536
  N      -5.066711      2.119728      6.852148
  C      -4.308991      2.672991      7.986156
  C      -2.884931      2.131268      7.933159
  N      -2.338570      2.155082      6.527017
  C      -1.629986      0.870541      6.239638
  C      -2.662308     -0.196883      5.879023
  C      -1.463780      3.344758      6.270800
  C      -2.310857      4.611998      6.114045
  N      -3.492372      4.242553      5.345264
  H      -2.148419     -1.138577      5.625914
  H      -3.334645     -0.400514      6.729970
  H      -0.971866      1.035460      5.373510
  H      -1.006748      0.560134      7.097763
  H      -2.604555      5.021231      7.093981
  H      -1.727316      5.396496      5.603131
  H      -0.708975      3.453891      7.071378
  H      -0.935923      3.145986      5.327841
  H      -4.774059      2.397762      8.948498
  H      -4.314090      3.773914      7.917589
  H      -2.892046      1.083048      8.266634
  H      -2.208496      2.692301      8.599129
  C      -6.185274      4.345892     -1.581728
  C      -5.387680      3.509128     -0.605186
  O      -4.797283      4.034569      0.332853
  C      -5.326061      2.014938     -0.783821
  C      -5.774025      1.331579     -1.932807
  C      -5.664433     -0.066046     -2.017273
  C      -5.118363     -0.785404     -0.948763
  F      -5.043935     -2.132433     -1.075046
  C      -4.675723     -0.142345      0.228099
  C      -4.106625     -0.870662      1.421707
  O      -3.823922     -2.074307      1.412254
  N      -3.949506      0.004015      2.507104
  C      -3.529820     -0.471078      3.650746
  C      -4.800219      1.259285      0.266805
  C      -6.215778     10.015147     -1.346804
  C      -6.357130      8.874016     -0.370481
  O      -6.953027      7.846315     -0.691547
  C      -5.746124      9.017777      0.982291
  C      -4.960742     10.127934      1.343795
  C      -4.380522     10.204150      2.603924
  C      -4.577480      9.155636      3.494040
  F      -4.017827      9.259410      4.715349
  C      -5.362871      8.034726      3.176342
  C      -5.590941      6.864199      4.087383
  O      -6.724481      6.356793      4.193688
  N      -4.439426      6.382726      4.691781
  C      -4.362731      5.078498      4.786430
  C      -5.951356      7.996028      1.915547
  C     -13.305137     -1.166745      3.046424
  C     -12.187774     -1.302259      4.047286
  O     -12.036312     -2.354725      4.660196
  C     -11.279721     -0.129222      4.272717
  C     -11.417571      1.088596      3.577876
  C     -10.559076      2.164411      3.821829
  C      -9.549685      2.008683      4.756285
  F      -8.766016      3.087304      5.003744
  C      -9.357863      0.801772      5.467138
  C      -8.257929      0.605261      6.498559
  O      -8.414573     -0.126748      7.510111
  N      -7.076647      1.204092      6.158808
  C      -6.310444      1.668044      7.105247
  C     -10.257342     -0.248980      5.217949
  H      -7.218133      3.961639     -1.665524
  H      -6.212738      5.401641     -1.253904
  H      -5.732634      4.287874     -2.578221
  H      -6.204927      1.884588     -2.771619
  H      -6.001623     -0.615026     -2.902684
  H      -3.213580     -1.526027      3.756211
  H      -4.501515      1.779204      1.175134
  H      -6.630684     10.946937     -0.940794
  H      -5.152024     10.206320     -1.571295
  H      -6.742747      9.753875     -2.269930
  H      -4.796338     10.940570      0.639109
  H      -3.776654     11.060300      2.912885
  H      -5.176761      4.492418      4.311952
  H      -6.574828      7.141495      1.643041
  H     -13.876161     -2.106850      3.011022
  H     -12.907148     -0.937639      2.046037
  H     -13.969650     -0.342035      3.335030
  H     -12.209430      1.202727      2.841853
  H     -10.659482      3.123521      3.308180
  H      -6.673170      1.727577      8.144733
  H     -10.141894     -1.187389      5.774309
  N      -2.863880      2.633110      3.100832
  H      -1.858065      2.823073      3.137053
  H      -3.289277      3.364102      2.517178
  H      -3.024062      1.741779      2.600420
  N      -5.618701      2.279058      3.817845
  N      -6.445313      2.285043      3.061104
92
Coordinates from ORCA-job orca E -6780.215170974680
  N      -3.421219      0.312013      4.759303
  Mo     -4.070508      2.263545      5.100607
  N      -5.047275      2.093147      6.899177
  C      -4.279933      2.660894      8.019325
  C      -2.846011      2.142985      7.942650
  N      -2.325687      2.177876      6.525939
  C      -1.587656      0.910943      6.225890
  C      -2.599586     -0.180658      5.882708
  C      -1.484537      3.387878      6.245186
  C      -2.367417      4.631298      6.089604
  N      -3.556452      4.231786      5.342332
  H      -2.068335     -1.110701      5.620616
  H      -3.252040     -0.399462      6.745862
  H      -0.947933      1.093893      5.348191
  H      -0.941085      0.614252      7.072769
  H      -2.655681      5.042810      7.070174
  H      -1.810354      5.425172      5.561425
  H      -0.718396      3.523667      7.032580
  H      -0.966353      3.196008      5.294369
  H      -4.725684      2.380914      8.990182
  H      -4.303382      3.762206      7.946733
  H      -2.830134      1.094177      8.277323
  H      -2.167243      2.716302      8.596380
  C      -6.339793      4.254397     -1.533543
  C      -5.515034      3.435824     -0.568209
  O      -4.922942      3.976132      0.370759
  C      -5.426152      1.941688     -0.745376
  C      -5.867524      1.249609     -1.887693
  C      -5.734406     -0.144882     -1.968693
  C      -5.165188     -0.852544     -0.905403
  F      -5.068964     -2.193602     -1.027957
  C      -4.722533     -0.202249      0.264158
  C      -4.116509     -0.907502      1.457023
  O      -3.800365     -2.101752      1.450490
  N      -3.958746     -0.014592      2.530978
  C      -3.509810     -0.472649      3.673541
  C      -4.877985      1.194453      0.300111
  C      -6.262939      9.913271     -1.341195
  C      -6.391175      8.808860     -0.319943
  O      -6.993321      7.779991     -0.600499
  C      -5.758494      8.985529      1.026466
  C      -4.962740     10.091221      1.352725
  C      -4.362404     10.191255      2.609148
  C      -4.549310      9.169919      3.530008
  F      -3.970413      9.294050      4.746227
  C      -5.343085      8.055571      3.244966
  C      -5.566778      6.907484      4.173288
  O      -6.697240      6.427826      4.292896
  N      -4.419401      6.389414      4.756197
  C      -4.433209      5.074532      4.795715
  C      -5.952450      7.993713      1.990466
  C     -13.184083     -0.983680      2.819278
  C     -12.075286     -1.192767      3.830755
  O     -11.925909     -2.283823      4.384829
  C     -11.172945     -0.050815      4.145161
  C     -11.296999      1.188794      3.520079
  C     -10.443752      2.235545      3.844268
  C      -9.454608      2.030397      4.791625
  F      -8.682361      3.096003      5.116222
  C      -9.283822      0.805428      5.433640
  C      -8.221281      0.588952      6.474079
  O      -8.408064     -0.122348      7.408907
  N      -7.037250      1.173168      6.193413
  C      -6.284969      1.627055      7.154384
  C     -10.172188     -0.223414      5.108348
  H      -7.358385      3.854620     -1.599734
  H      -6.378959      5.304137     -1.206189
  H      -5.909031      4.206999     -2.534453
  H      -6.313509      1.792854     -2.723773
  H      -6.070048     -0.697911     -2.848807
  H      -3.170013     -1.520972      3.778646
  H      -4.582892      1.723575      1.202269
  H      -6.665846     10.861415     -0.958568
  H      -5.206681     10.085529     -1.587617
  H      -6.805184      9.626811     -2.253895
  H      -4.805444     10.881605      0.622979
  H      -3.750650     11.045172      2.890301
  H      -5.256094      4.509833      4.314900
  H      -6.581937      7.142609      1.744971
  H     -13.750637     -1.911101      2.723673
  H     -12.786303     -0.697178      1.832057
  H     -13.848389     -0.173335      3.152891
  H     -12.077641      1.347711      2.769604
  H     -10.534687      3.212135      3.382964
  H      -6.653884      1.684772      8.188796
  H     -10.071543     -1.173207      5.609396
  N      -2.923701      2.650451      3.100077
  H      -1.921113      2.858866      3.115854
  H      -3.378273      3.376160      2.532037
  H      -3.078416      1.758435      2.601047
  N      -5.667727      2.263303      3.898632
  N      -6.508103      2.236810      3.165129
92
Coordinates from ORCA-job orca E -6780.213790397348
  N      -3.405132      0.312549      4.764273
  Mo     -4.057012      2.259766      5.105554
  N      -5.023757      2.079999      6.908114
  C      -4.266270      2.643468      8.028763
  C      -2.834449      2.133808      7.946132
  N      -2.315914      2.174085      6.531572
  C      -1.574799      0.910405      6.225260
  C      -2.581823     -0.183919      5.880321
  C      -1.490050      3.386226      6.258433
  C      -2.380083      4.623788      6.109921
  N      -3.563066      4.221762      5.357272
  H      -2.052240     -1.111420      5.612672
  H      -3.228819     -0.403999      6.745323
  H      -0.938694      1.097321      5.348427
  H      -0.928221      0.615225      7.068446
  H      -2.673979      5.030237      7.092329
  H      -1.828474      5.422696      5.587627
  H      -0.730046      3.526951      7.043840
  H      -0.969195      3.202384      5.309431
  H      -4.706659      2.356820      8.998367
  H      -4.297121      3.743160      7.963916
  H      -2.815290      1.087307      8.275382
  H      -2.162763      2.706938      8.602685
  C      -6.260108      4.203948     -1.564740
  C      -5.449960      3.415403     -0.583859
  O      -4.854629      3.969674      0.361311
  C      -5.393072      1.936345     -0.746564
  C      -5.842270      1.264158     -1.878539
  C      -5.748076     -0.107622     -1.947464
  C      -5.204258     -0.814202     -0.886272
  F      -5.146025     -2.130854     -1.005722
  C      -4.747605     -0.186863      0.275701
  C      -4.152555     -0.887177      1.466234
  O      -3.869953     -2.076290      1.465937
  N      -3.964974      0.006856      2.526965
  C      -3.511506     -0.460559      3.667267
  C      -4.870924      1.187993      0.302901
  C      -6.396511      9.795571     -1.363970
  C      -6.482268      8.697301     -0.314838
  O      -7.068128      7.644174     -0.563346
  C      -5.830556      8.914054      1.025203
  C      -5.059044     10.048275      1.320482
  C      -4.443677     10.184228      2.576963
  C      -4.590976      9.170347      3.530825
  F      -3.996478      9.327992      4.746159
  C      -5.357128      8.028282      3.276560
  C      -5.542201      6.878919      4.222378
  O      -6.634406      6.387329      4.342664
  N      -4.390574      6.385729      4.806810
  C      -4.444657      5.071464      4.813548
  C      -5.982654      7.930073      2.021022
  C     -13.153800     -0.793060      2.726864
  C     -12.056243     -1.077017      3.741367
  O     -11.930014     -2.184106      4.251600
  C     -11.137406      0.027143      4.111784
  C     -11.237283      1.303708      3.526020
  C     -10.365420      2.306374      3.901998
  C      -9.382735      2.023643      4.863380
  F      -8.587066      3.043655      5.242287
  C      -9.247001      0.769089      5.459185
  C      -8.215024      0.510211      6.492183
  O      -8.456724     -0.282938      7.441178
  N      -7.007038      1.153697      6.206957
  C      -6.258734      1.603167      7.163942
  C     -10.147495     -0.217945      5.085490
  H      -7.272169      3.814241     -1.623894
  H      -6.285658      5.237161     -1.247593
  H      -5.836374      4.137083     -2.578440
  H      -6.267792      1.806860     -2.715618
  H      -6.093010     -0.645819     -2.819517
  H      -3.188821     -1.512338      3.762723
  H      -4.568065      1.714960      1.186640
  H      -6.814759     10.746397     -0.979016
  H      -5.354436      9.986242     -1.632209
  H      -6.944356      9.486136     -2.269338
  H      -4.932738     10.834334      0.567551
  H      -3.851327     11.061541      2.831786
  H      -5.272906      4.532870      4.317250
  H      -6.591508      7.055306      1.800688
  H     -13.734171     -1.698745      2.587221
  H     -12.744128     -0.471570      1.756562
  H     -13.809887      0.017588      3.088982
  H     -12.008197      1.518062      2.770286
  H     -10.432084      3.305111      3.475270
  H      -6.621699      1.637431      8.207967
  H     -10.072574     -1.192935      5.551696
  N      -2.909980      2.653759      3.112712
  H      -1.913058      2.865916      3.138025
  H      -3.365101      3.378860      2.553855
  H      -3.056515      1.761442      2.605906
  N      -5.655293      2.262925      3.905214
  N      -6.522798      2.255961      3.167529
92
Coordinates from ORCA-job orca E -6780.216783094817
  N      -3.394109      0.304746      4.745575
  Mo     -4.066613      2.250065      5.083746
  N      -5.045240      2.065437      6.877690
  C      -4.298861      2.632938      8.004440
  C      -2.866965      2.133347      7.934055
  N      -2.336452      2.178533      6.526641
  C      -1.585669      0.919858      6.230004
  C      -2.581558     -0.183012      5.871923
  C      -1.515614      3.400282      6.265494
  C      -2.406956      4.633316      6.106920
  N      -3.577320      4.223682      5.343408
  H      -2.041672     -1.106410      5.610585
  H      -3.236842     -0.408748      6.729402
  H      -0.940877      1.111851      5.363230
  H      -0.948265      0.630762      7.081061
  H      -2.714160      5.037936      7.084711
  H      -1.854400      5.436018      5.592339
  H      -0.767518      3.545291      7.059881
  H      -0.983045      3.220610      5.325160
  H      -4.743429      2.343638      8.969594
  H      -4.334082      3.731840      7.940111
  H      -2.845818      1.087470      8.261105
  H      -2.202651      2.709451      8.596348
  C      -6.243264      4.285425     -1.546090
  C      -5.434985      3.461023     -0.573187
  O      -4.880312      3.985513      0.372209
  C      -5.349947      1.983497     -0.770411
  C      -5.770407      1.309737     -1.929397
  C      -5.642868     -0.073461     -2.017048
  C      -5.100237     -0.786755     -0.948727
  F      -5.004776     -2.121274     -1.088732
  C      -4.676452     -0.155290      0.238210
  C      -4.091657     -0.870522      1.428523
  O      -3.789952     -2.060055      1.413156
  N      -3.932598      0.003843      2.508837
  C      -3.479704     -0.468231      3.644832
  C      -4.826704      1.231556      0.282490
  C      -6.274568      9.909915     -1.337830
  C      -6.422412      8.795832     -0.324232
  O      -7.058927      7.761706     -0.583224
  C      -5.764866      8.972464      0.994698
  C      -4.934377     10.079375      1.283539
  C      -4.311651     10.181844      2.512711
  C      -4.511888      9.163979      3.449328
  F      -3.908615      9.293543      4.641051
  C      -5.342288      8.048741      3.209158
  C      -5.590422      6.903052      4.165173
  O      -6.757720      6.442665      4.328903
  N      -4.440048      6.367252      4.748983
  C      -4.456850      5.058902      4.786863
  C      -5.971048      7.983764      1.973528
  C     -13.270254     -0.986906      2.914668
  C     -12.158871     -1.212462      3.915310
  O     -12.019204     -2.306776      4.465428
  C     -11.242793     -0.063413      4.218578
  C     -11.364191      1.205331      3.584220
  C     -10.496905      2.248185      3.897853
  C      -9.498564      2.015244      4.840117
  F      -8.705421      3.058013      5.156103
  C      -9.331234      0.757822      5.490223
  C      -8.258274      0.499300      6.523298
  O      -8.460976     -0.275615      7.489471
  N      -7.053370      1.129842      6.199228
  C      -6.282914      1.589953      7.136248
  C     -10.236803     -0.252317      5.168634
  H      -7.270040      3.873327     -1.633802
  H      -6.292950      5.329226     -1.204542
  H      -5.784723      4.251682     -2.558647
  H      -6.195827      1.857672     -2.771937
  H      -5.960187     -0.619496     -2.908902
  H      -3.140587     -1.516261      3.732541
  H      -4.549190      1.758181      1.187167
  H      -6.648962     10.864163     -0.944443
  H      -5.210013     10.067749     -1.602858
  H      -6.834776      9.639161     -2.226408
  H      -4.767623     10.868084      0.544835
  H      -3.672692     11.036691      2.763134
  H      -5.271702      4.508452      4.293777
  H      -6.629582      7.133191      1.757174
  H     -13.851602     -1.914998      2.816086
  H     -12.861867     -0.698253      1.935115
  H     -13.934105     -0.172241      3.249907
  H     -12.139699      1.370201      2.851761
  H     -10.578654      3.239629      3.434759
  H      -6.632969      1.636603      8.184765
  H     -10.143152     -1.231531      5.676099
  N      -2.905523      2.640815      3.105143
  H      -1.909009      2.856369      3.135444
  H      -3.355235      3.361683      2.536383
  H      -3.046077      1.747166      2.599942
  N      -5.639513      2.233698      3.868783
  N      -6.496725      2.240406      3.106756
92
Coordinates from ORCA-job orca E -6780.215508104474
  N      -3.357892      0.299948      4.736887
  Mo     -4.062134      2.239684      5.073313
  N      -5.043687      2.049583      6.867167
  C      -4.300716      2.626260      7.994761
  C      -2.860078      2.139806      7.926338
  N      -2.329824      2.189893      6.517136
  C      -1.558596      0.942221      6.220686
  C      -2.537356     -0.175768      5.863000
  C      -1.526041      3.425881      6.251945
  C      -2.439707      4.646265      6.090931
  N      -3.604697      4.221531      5.325503
  H      -1.981349     -1.090932      5.601102
  H      -3.190234     -0.413333      6.720929
  H      -0.916111      1.145325      5.351652
  H      -0.914950      0.662094      7.072905
  H      -2.754302      5.049282      7.067550
  H      -1.897404      5.457075      5.574036
  H      -0.777622      3.583699      7.048375
  H      -0.988902      3.252565      5.310034
  H      -4.745242      2.333882      8.961138
  H      -4.345721      3.726664      7.928587
  H      -2.826513      1.091335      8.255832
  H      -2.199325      2.724240      8.587620
  C      -6.366944      4.264899     -1.545634
  C      -5.527358      3.444851     -0.570031
  O      -4.944420      3.976336      0.384596
  C      -5.407255      1.957603     -0.767106
  C      -5.824221      1.260836     -1.926936
  C      -5.647742     -0.136902     -2.014284
  C      -5.061694     -0.840315     -0.945307
  F      -4.917765     -2.190639     -1.080289
  C      -4.644538     -0.185029      0.239756
  C      -4.021142     -0.891663      1.426167
  O      -3.683130     -2.079430      1.405975
  N      -3.882011     -0.017324      2.511076
  C      -3.427688     -0.479550      3.644103
  C      -4.843983      1.215549      0.282259
  C      -6.144165      9.971644     -1.358452
  C      -6.294793      8.863365     -0.358293
  O      -6.870520      7.852964     -0.672944
  C      -5.707814      9.017069      1.006579
  C      -4.928109     10.107399      1.368271
  C      -4.362955     10.183894      2.635130
  C      -4.570425      9.158011      3.533689
  F      -4.022272      9.257402      4.760160
  C      -5.354637      8.062074      3.222345
  C      -5.601949      6.909831      4.137723
  O      -6.739662      6.451679      4.235932
  N      -4.466197      6.364361      4.737139
  C      -4.484575      5.056088      4.768879
  C      -5.925954      8.021034      1.950787
  C     -13.316091     -1.013027      2.959108
  C     -12.202805     -1.203302      3.951498
  O     -12.077420     -2.256017      4.509716
  C     -11.271033     -0.063379      4.228410
  C     -11.379492      1.163593      3.580427
  C     -10.500431      2.207813      3.866417
  C      -9.503361      2.011991      4.794816
  F      -8.706522      3.068374      5.072571
  C      -9.339946      0.787105      5.467560
  C      -8.250675      0.533951      6.508761
  O      -8.430780     -0.194215      7.494229
  N      -7.058131      1.112131      6.190569
  C      -6.283428      1.568709      7.130090
  C     -10.259593     -0.227140      5.172941
  H      -7.396712      3.843804     -1.624664
  H      -6.424026      5.315559     -1.206635
  H      -5.920841      4.232964     -2.559006
  H      -6.279507      1.798331     -2.769826
  H      -5.959093     -0.699848     -2.905174
  H      -3.073038     -1.522679      3.737605
  H      -4.566817      1.752383      1.187844
  H      -6.560630     10.901074     -0.982005
  H      -5.077992     10.145322     -1.563383
  H      -6.657762      9.703527     -2.289053
  H      -4.752491     10.902667      0.657608
  H      -3.760511     11.024806      2.940303
  H      -5.291445      4.506624      4.266787
  H      -6.545128      7.181121      1.678402
  H     -13.906776     -1.941894      2.886049
  H     -12.912664     -0.754116      1.977007
  H     -13.966861     -0.197345      3.273201
  H     -12.164573      1.319256      2.843673
  H     -10.578758      3.179036      3.383781
  H      -6.634328      1.625841      8.177521
  H     -10.171868     -1.178766      5.695065
  N      -2.904089      2.646960      3.085667
  H      -1.907644      2.874577      3.111975
  H      -3.366043      3.367983      2.515439
  H      -3.035475      1.752860      2.581234
  N      -5.637513      2.207436      3.865370
  N      -6.495806      2.167201      3.143539
92
Coordinates from ORCA-job orca E -6780.212896671153
  N      -3.377259      0.300559      4.739867
  Mo     -4.069649      2.245491      5.081667
  N      -5.043464      2.055386      6.878782
  C      -4.298258      2.622315      8.007368
  C      -2.858140      2.127151      7.931209
  N      -2.333182      2.178086      6.518394
  C      -1.569775      0.927119      6.213549
  C      -2.554804     -0.183340      5.858414
  C      -1.528082      3.407005      6.254583
  C      -2.439602      4.630820      6.103494
  N      -3.609398      4.217060      5.338755
  H      -2.005378     -1.100186      5.589965
  H      -3.202599     -0.419114      6.720167
  H      -0.930457      1.129261      5.340532
  H      -0.923244      0.641717      7.062262
  H      -2.749007      5.032516      7.083409
  H      -1.896162      5.440458      5.587486
  H      -0.775193      3.560369      7.048719
  H      -0.993671      3.234840      5.308302
  H      -4.740553      2.328042      8.975229
  H      -4.339561      3.723182      7.947629
  H      -2.828590      1.076788      8.256566
  H      -2.193474      2.704562      8.593007
  C      -6.320704      4.238911     -1.545711
  C      -5.503160      3.442693     -0.566795
  O      -4.927558      3.994446      0.391226
  C      -5.394145      1.956790     -0.753061
  C      -5.810836      1.272443     -1.906891
  C      -5.655079     -0.113514     -1.992327
  C      -5.087264     -0.819231     -0.929620
  F      -4.968051     -2.154846     -1.067049
  C      -4.666362     -0.179272      0.249621
  C      -4.056084     -0.886346      1.433654
  O      -3.736432     -2.077302      1.414066
  N      -3.906979     -0.010851      2.513349
  C      -3.457524     -0.475968      3.646847
  C      -4.848303      1.210793      0.291055
  C      -6.257523      9.898488     -1.366588
  C      -6.386623      8.796170     -0.326299
  O      -7.003155      7.759647     -0.585962
  C      -5.744577      8.986530      1.018999
  C      -4.939345     10.096981      1.334193
  C      -4.335327     10.200826      2.596503
  C      -4.527920      9.182153      3.533545
  F      -3.939909      9.307376      4.753313
  C      -5.331055      8.068228      3.261663
  C      -5.566675      6.916482      4.194287
  O      -6.677524      6.460282      4.301694
  N      -4.428061      6.384117      4.784105
  C      -4.485622      5.069993      4.788936
  C      -5.941349      8.000507      1.998660
  C     -13.282288     -0.958280      2.904230
  C     -12.162499     -1.177567      3.904849
  O     -12.019827     -2.315806      4.491106
  C     -11.233520     -0.038345      4.192911
  C     -11.342938      1.196611      3.548555
  C     -10.461690      2.229589      3.850919
  C      -9.461466      2.015828      4.793468
  F      -8.661973      3.068150      5.088643
  C      -9.306287      0.799462      5.451295
  C      -8.234845      0.556916      6.480985
  O      -8.423378     -0.157130      7.421475
  N      -7.044578      1.133020      6.185279
  C      -6.282680      1.580096      7.136540
  C     -10.220042     -0.219636      5.150968
  H      -7.327938      3.831185     -1.634742
  H      -6.376622      5.281730     -1.213372
  H      -5.872354      4.188206     -2.540316
  H      -6.252107      1.811168     -2.745176
  H      -5.969047     -0.664898     -2.877220
  H      -3.113042     -1.521724      3.742298
  H      -4.566861      1.739941      1.191556
  H      -6.651444     10.863248     -0.981446
  H      -5.202862     10.061123     -1.627366
  H      -6.809060      9.605693     -2.276691
  H      -4.777049     10.887419      0.596381
  H      -3.715242     11.058161      2.865971
  H      -5.307343      4.543298      4.278228
  H      -6.576810      7.143829      1.764421
  H     -13.870224     -1.884115      2.831449
  H     -12.883044     -0.690807      1.905186
  H     -13.936012     -0.128615      3.230267
  H     -12.131828      1.372206      2.797258
  H     -10.537942      3.203651      3.374051
  H      -6.637067      1.628517      8.183930
  H     -10.136292     -1.169263      5.664667
  N      -2.912107      2.647749      3.093352
  H      -1.913859      2.868813      3.122111
  H      -3.369818      3.375752      2.527802
  H      -3.047935      1.755411      2.583956
  N      -5.657736      2.233854      3.872869
  N      -6.508115      2.193458      3.158734
92
Coordinates from ORCA-job orca E -6780.217173584516
  N      -3.376027      0.291615      4.748597
  Mo     -4.074088      2.231092      5.089137
  N      -5.036679      2.037758      6.890220
  C      -4.290300      2.606493      8.015603
  C      -2.851675      2.121673      7.933535
  N      -2.332077      2.176849      6.521306
  C      -1.565392      0.929491      6.217384
  C      -2.548323     -0.186215      5.865957
  C      -1.534963      3.410572      6.255048
  C      -2.447582      4.628636      6.103046
  N      -3.616304      4.206314      5.343403
  H      -1.997392     -1.101107      5.598154
  H      -3.191268     -0.422226      6.729829
  H      -0.929761      1.132858      5.345354
  H      -0.916857      0.649065      7.063964
  H      -2.755269      5.029973      7.082206
  H      -1.910380      5.439549      5.585805
  H      -0.782977      3.569877      7.045743
  H      -1.003427      3.240419      5.310088
  H      -4.725145      2.309663      8.983580
  H      -4.338058      3.705524      7.956547
  H      -2.817064      1.073931      8.256313
  H      -2.188553      2.701594      8.593580
  C      -6.228039      4.240298     -1.538046
  C      -5.440906      3.443038     -0.555147
  O      -4.902448      3.988956      0.389659
  C      -5.349288      1.967228     -0.746441
  C      -5.758112      1.306238     -1.902376
  C      -5.631825     -0.062604     -1.995159
  C      -5.099730     -0.776367     -0.937191
  F      -5.010204     -2.093328     -1.091283
  C      -4.682070     -0.162171      0.249311
  C      -4.096603     -0.879491      1.431699
  O      -3.793284     -2.067292      1.407316
  N      -3.934396     -0.009121      2.512536
  C      -3.466220     -0.479478      3.647692
  C      -4.834022      1.212543      0.300258
  C      -6.342326      9.850803     -1.355079
  C      -6.468885      8.746022     -0.319463
  O      -7.110413      7.690019     -0.553842
  C      -5.794733      8.949767      0.999413
  C      -4.965594     10.070432      1.276046
  C      -4.329649     10.189230      2.510179
  C      -4.513272      9.175483      3.463191
  F      -3.894554      9.319943      4.657389
  C      -5.343829      8.049611      3.232987
  C      -5.586449      6.904535      4.188098
  O      -6.745111      6.456870      4.355576
  N      -4.442528      6.361257      4.771208
  C      -4.498093      5.050375      4.790854
  C      -5.983805      7.968569      1.994069
  C     -13.245825     -0.871136      2.850634
  C     -12.139819     -1.128093      3.859006
  O     -12.009768     -2.218945      4.390348
  C     -11.216207     -0.013525      4.193021
  C     -11.325802      1.256000      3.579395
  C     -10.449609      2.270863      3.923828
  C      -9.453068      2.008738      4.877786
  F      -8.647701      3.027759      5.230475
  C      -9.305508      0.764510      5.495739
  C      -8.247812      0.500306      6.511429
  O      -8.466235     -0.279158      7.450770
  N      -7.037662      1.118394      6.206504
  C      -6.271221      1.562908      7.148653
  C     -10.211898     -0.229862      5.153502
  H      -7.233066      3.831825     -1.640137
  H      -6.281051      5.278882     -1.207680
  H      -5.761666      4.190866     -2.527540
  H      -6.175476      1.855104     -2.739335
  H      -5.942383     -0.599137     -2.885145
  H      -3.117504     -1.524657      3.731903
  H      -4.560840      1.732167      1.203052
  H      -6.721456     10.813436     -0.962098
  H      -5.287342     10.012891     -1.633496
  H      -6.913748      9.565950     -2.241230
  H      -4.812175     10.855626      0.526733
  H      -3.692770     11.053202      2.750472
  H      -5.323099      4.520130      4.287248
  H      -6.638678      7.108585      1.787528
  H     -13.828931     -1.772730      2.728092
  H     -12.834820     -0.568275      1.881702
  H     -13.904680     -0.059046      3.191511
  H     -12.099666      1.447323      2.837528
  H     -10.517981      3.261533      3.480958
  H      -6.617429      1.603290      8.196281
  H     -10.133250     -1.200280      5.637066
  N      -2.923417      2.628871      3.107772
  H      -1.926904      2.852021      3.136544
  H      -3.378733      3.347438      2.544282
  H      -3.057844      1.735170      2.599483
  N      -5.650886      2.209416      3.881374
  N      -6.520537      2.211385      3.132336
92
Coordinates from ORCA-job orca E -6780.217302737828
  N      -3.346831      0.297240      4.741633
  Mo     -4.073510      2.227305      5.074270
  N      -5.043400      2.029939      6.870435
  C      -4.305148      2.611882      7.996791
  C      -2.860513      2.144518      7.923183
  N      -2.336559      2.200466      6.513900
  C      -1.550192      0.964718      6.216451
  C      -2.515632     -0.167004      5.863334
  C      -1.554880      3.446933      6.244891
  C      -2.483825      4.652216      6.083833
  N      -3.644796      4.213245      5.319986
  H      -1.949047     -1.073736      5.599198
  H      -3.159007     -0.412418      6.725396
  H      -0.914951      1.176533      5.346371
  H      -0.900183      0.695944      7.066304
  H      -2.800738      5.054306      7.059317
  H      -1.954080      5.468184      5.565000
  H      -0.808350      3.620094      7.038467
  H      -1.017270      3.280250      5.303629
  H      -4.740522      2.313028      8.963607
  H      -4.364657      3.710647      7.933974
  H      -2.814722      1.098541      8.250839
  H      -2.204527      2.735348      8.582717
  C      -6.368212      4.258121     -1.537468
  C      -5.533664      3.444312     -0.553831
  O      -4.961506      3.975342      0.400552
  C      -5.408824      1.964890     -0.756277
  C      -5.814729      1.282043     -1.919938
  C      -5.636828     -0.101464     -2.014214
  C      -5.060431     -0.805373     -0.949268
  F      -4.918031     -2.141942     -1.096080
  C      -4.653339     -0.165294      0.241070
  C      -4.034691     -0.874369      1.423443
  O      -3.699206     -2.056215      1.393961
  N      -3.893651     -0.009093      2.511257
  C      -3.422564     -0.475807      3.642462
  C      -4.854367      1.221692      0.291164
  C      -6.123861      9.966018     -1.364585
  C      -6.288503      8.857931     -0.362481
  O      -6.881350      7.845902     -0.668647
  C      -5.693311      9.012696      0.994186
  C      -4.893534     10.100044      1.339668
  C      -4.318982     10.177606      2.597008
  C      -4.537141      9.156472      3.505674
  F      -3.975074      9.257212      4.722406
  C      -5.344011      8.064800      3.213236
  C      -5.607890      6.918227      4.138273
  O      -6.760624      6.475752      4.249358
  N      -4.480023      6.356403      4.736245
  C      -4.524416      5.050333      4.762426
  C      -5.923049      8.021918      1.948456
  C     -13.306743     -0.990090      2.953374
  C     -12.191084     -1.224874      3.952454
  O     -12.055272     -2.321593      4.508930
  C     -11.263077     -0.084528      4.242565
  C     -11.374278      1.180562      3.593042
  C     -10.497549      2.225284      3.889200
  C      -9.501574      2.001808      4.826529
  F      -8.701166      3.059738      5.119064
  C      -9.341813      0.741772      5.494855
  C      -8.263203      0.473439      6.524888
  O      -8.470744     -0.298816      7.515494
  N      -7.053583      1.082532      6.198727
  C      -6.278479      1.543507      7.132160
  C     -10.254839     -0.272780      5.191662
  H      -7.394860      3.830382     -1.623470
  H      -6.430352      5.302426     -1.201142
  H      -5.913313      4.228903     -2.552748
  H      -6.262692      1.822393     -2.760916
  H      -5.939061     -0.657023     -2.907874
  H      -3.059010     -1.516581      3.725876
  H      -4.586127      1.753604      1.197788
  H      -6.525615     10.903338     -0.986895
  H      -5.054705     10.126263     -1.577003
  H      -6.645009      9.703873     -2.286644
  H      -4.708666     10.891638      0.620956
  H      -3.699619     11.015204      2.887944
  H      -5.338454      4.516717      4.253331
  H      -6.557363      7.185845      1.687789
  H     -13.897702     -1.922273      2.868124
  H     -12.894753     -0.709636      1.952376
  H     -13.966459     -0.151892      3.289781
  H     -12.152241      1.351357      2.857999
  H     -10.572206      3.217780      3.412159
  H      -6.622123      1.592503      8.180772
  H     -10.171674     -1.247197      5.708279
  N      -2.921906      2.637076      3.091298
  H      -1.929093      2.872691      3.119899
  H      -3.386222      3.351460      2.524302
  H      -3.044699      1.741652      2.586369
  N      -5.649200      2.180665      3.872953
  N      -6.528736      2.151039      3.138327
92
Coordinates from ORCA-job orca E -6780.215911044713
  N      -3.334770      0.295364      4.722771
  Mo     -4.069502      2.227703      5.059515
  N      -5.050652      2.022400      6.850861
  C      -4.320543      2.596634      7.985931
  C      -2.873495      2.127127      7.917643
  N      -2.341393      2.190519      6.509264
  C      -1.550156      0.956875      6.207131
  C      -2.508746     -0.173464      5.843995
  C      -1.562550      3.437709      6.252518
  C      -2.497218      4.641760      6.096059
  N      -3.653772      4.207264      5.320997
  H      -1.938039     -1.077587      5.575801
  H      -3.154690     -0.425289      6.703052
  H      -0.910676      1.174066      5.338431
  H      -0.903157      0.685072      7.059449
  H      -2.821215      5.037127      7.073890
  H      -1.966808      5.463566      5.585131
  H      -0.820209      3.608397      7.051869
  H      -1.017104      3.277989      5.311383
  H      -4.762769      2.292730      8.950530
  H      -4.379597      3.696807      7.930406
  H      -2.827946      1.076882      8.239767
  H      -2.223187      2.714100      8.585582
  C      -6.338467      4.269119     -1.546077
  C      -5.512114      3.457856     -0.565160
  O      -4.955250      3.997745      0.412234
  C      -5.365218      1.974265     -0.772797
  C      -5.751526      1.283474     -1.947680
  C      -5.552278     -0.110390     -2.044136
  C      -4.973019     -0.814968     -0.972497
  F      -4.811811     -2.159401     -1.117281
  C      -4.584019     -0.166518      0.225025
  C      -3.968440     -0.875339      1.408164
  O      -3.622594     -2.061356      1.379284
  N      -3.849597     -0.010785      2.499828
  C      -3.395465     -0.476953      3.628649
  C      -4.808141      1.230389      0.276952
  C      -6.181904      9.937152     -1.350450
  C      -6.344227      8.831152     -0.328257
  O      -6.969521      7.823940     -0.605958
  C      -5.714613      8.995177      1.013281
  C      -4.889334     10.083692      1.333382
  C      -4.293052     10.167521      2.588667
  C      -4.515846      9.151261      3.513814
  F      -3.931915      9.255844      4.727158
  C      -5.340898      8.061237      3.241041
  C      -5.605491      6.916650      4.176609
  O      -6.723621      6.481253      4.286887
  N      -4.474223      6.367239      4.765846
  C      -4.530454      5.055610      4.765776
  C      -5.942586      8.010535      1.982316
  C     -13.385552     -0.980670      3.035408
  C     -12.262978     -1.178679      4.013893
  O     -12.145402     -2.231839      4.578555
  C     -11.313396     -0.051820      4.265155
  C     -11.413245      1.160259      3.607441
  C     -10.517270      2.191202      3.869023
  C      -9.511518      1.994971      4.785077
  F      -8.701688      3.044312      5.035162
  C      -9.356008      0.785771      5.468599
  C      -8.266952      0.536839      6.486846
  O      -8.451465     -0.174846      7.449669
  N      -7.069495      1.092987      6.165700
  C      -6.293303      1.539955      7.109077
  C     -10.292054     -0.220428      5.198740
  H      -7.350226      3.844000     -1.658849
  H      -6.418539      5.312220     -1.195836
  H      -5.867619      4.242073     -2.545468
  H      -6.199694      1.819058     -2.791098
  H      -5.840259     -0.668266     -2.941604
  H      -3.029514     -1.516192      3.717530
  H      -4.551123      1.763738      1.189562
  H      -6.557135     10.904639     -0.964394
  H      -5.119120     10.082246     -1.602928
  H      -6.729439      9.658937     -2.260251
  H      -4.701619     10.874624      0.603328
  H      -3.654187     11.008920      2.861028
  H      -5.345929      4.536246      4.243062
  H      -6.596083      7.168763      1.744990
  H     -13.992878     -1.895642      2.977343
  H     -12.995308     -0.740422      2.051858
  H     -14.014776     -0.158849      3.342125
  H     -12.206687      1.325247      2.874915
  H     -10.590978      3.151934      3.375226
  H      -6.642051      1.589624      8.160780
  H     -10.212742     -1.165229      5.730618
  N      -2.902027      2.647539      3.084852
  H      -1.909303      2.882306      3.125053
  H      -3.363408      3.373725      2.515694
  H      -3.019923      1.754987      2.571430
  N      -5.648570      2.192734      3.843759
  N      -6.487131      2.128380      3.126481
92
Coordinates from ORCA-job orca E -6780.219679176989
  N      -3.347115      0.284328      4.740000
  Mo     -4.080153      2.216152      5.079405
  N      -5.032725      2.012445      6.885465
  C      -4.288070      2.586013      8.010098
  C      -2.841345      2.120826      7.920917
  N      -2.328979      2.187172      6.505659
  C      -1.541541      0.953058      6.197072
  C      -2.505756     -0.179837      5.850515
  C      -1.556041      3.436476      6.236566
  C      -2.492577      4.637965      6.087185
  N      -3.657194      4.199133      5.329193
  H      -1.939200     -1.084618      5.578204
  H      -3.138614     -0.428843      6.718442
  H      -0.912889      1.169180      5.321777
  H      -0.883600      0.683955      7.040953
  H      -2.804726      5.034928      7.066437
  H      -1.970613      5.458835      5.568510
  H      -0.803880      3.611306      7.025551
  H      -1.022550      3.276844      5.289861
  H      -4.714914      2.279878      8.979834
  H      -4.350583      3.685374      7.955838
  H      -2.790800      1.071206      8.240978
  H      -2.182633      2.707552      8.579647
  C      -6.264163      4.216000     -1.532330
  C      -5.466029      3.423230     -0.548297
  O      -4.936248      3.978223      0.400774
  C      -5.353740      1.946309     -0.744019
  C      -5.749757      1.280823     -1.905768
  C      -5.601693     -0.091008     -1.999754
  C      -5.061709     -0.802063     -0.938486
  F      -4.952622     -2.121574     -1.094269
  C      -4.657821     -0.182831      0.252299
  C      -4.063571     -0.897495      1.434867
  O      -3.746137     -2.087766      1.407718
  N      -3.910836     -0.029642      2.518054
  C      -3.429518     -0.490562      3.645132
  C      -4.832289      1.194772      0.303304
  C      -6.279710      9.883016     -1.366416
  C      -6.407341      8.778619     -0.347748
  O      -7.016271      7.736597     -0.619338
  C      -5.770458      8.970187      0.997511
  C      -4.965876     10.082094      1.316868
  C      -4.356282     10.187032      2.571529
  C      -4.543393      9.169017      3.501192
  F      -3.950715      9.298344      4.715410
  C      -5.356709      8.055251      3.232485
  C      -5.611707      6.908660      4.168140
  O      -6.771287      6.475515      4.325368
  N      -4.477010      6.353878      4.757882
  C      -4.539629      5.042061      4.775734
  C      -5.968627      7.986575      1.972723
  C     -13.288329     -0.850931      2.871107
  C     -12.174817     -1.111457      3.876773
  O     -12.042550     -2.229838      4.417678
  C     -11.243757      0.010823      4.204347
  C     -11.348083      1.265952      3.595122
  C     -10.460872      2.274297      3.938049
  C      -9.454030      2.006782      4.891444
  F      -8.636003      3.007470      5.243738
  C      -9.309750      0.780067      5.504153
  C      -8.237908      0.499335      6.514238
  O      -8.434493     -0.257422      7.436406
  N      -7.037883      1.095874      6.206662
  C      -6.266403      1.534022      7.148800
  C     -10.231244     -0.205444      5.162374
  H      -7.264409      3.796416     -1.640620
  H      -6.328321      5.253903     -1.199634
  H      -5.796281      4.177568     -2.518769
  H      -6.171877      1.825777     -2.743882
  H      -5.900735     -0.631333     -2.891684
  H      -3.061600     -1.529416      3.729756
  H      -4.569140      1.715266      1.209610
  H      -6.683919     10.821243     -0.974526
  H      -5.226527     10.062390     -1.606017
  H      -6.827717      9.604576     -2.276293
  H      -4.807988     10.871517      0.587272
  H      -3.737955     11.043984      2.843075
  H      -5.364524      4.519743      4.267694
  H      -6.605463      7.132694      1.735154
  H     -13.873058     -1.762008      2.757090
  H     -12.883176     -0.550727      1.890133
  H     -13.945485     -0.029322      3.216378
  H     -12.128093      1.460652      2.853120
  H     -10.526916      3.258391      3.495119
  H      -6.605214      1.570602      8.200309
  H     -10.155776     -1.169321      5.644161
  N      -2.931160      2.625401      3.100824
  H      -1.935290      2.858850      3.131028
  H      -3.393006      3.344008      2.536805
  H      -3.056625      1.732128      2.591069
  N      -5.660709      2.180848      3.879457
  N      -6.525686      2.168557      3.157956
92
Coordinates from ORCA-job orca E -6780.216871069226
  N      -3.339124      0.291505      4.736378
  Mo     -4.089153      2.216853      5.079999
  N      -5.052926      1.998625      6.879394
  C      -4.316919      2.576586      8.008840
  C      -2.866489      2.124439      7.925660
  N      -2.346809      2.197446      6.514313
  C      -1.544139      0.973198      6.206688
  C      -2.496887     -0.169295      5.850932
  C      -1.583129      3.455096      6.249668
  C      -2.526966      4.650244      6.096403
  N      -3.685639      4.205238      5.331149
  H      -1.919125     -1.066844      5.578116
  H      -3.132387     -0.429277      6.715452
  H      -0.914120      1.199273      5.334833
  H      -0.887614      0.707344      7.053138
  H      -2.846291      5.045150      7.075044
  H      -2.007662      5.475243      5.580352
  H      -0.837654      3.634147      7.042947
  H      -1.043910      3.299885      5.306449
  H      -4.746098      2.264221      8.975172
  H      -4.389253      3.675690      7.957018
  H      -2.809253      1.075223      8.243826
  H      -2.214260      2.714985      8.588279
  C      -6.345273      4.263200     -1.539128
  C      -5.530118      3.463345     -0.543977
  O      -4.973698      3.999079      0.416837
  C      -5.399205      1.989488     -0.750082
  C      -5.788650      1.321336     -1.918736
  C      -5.606748     -0.050510     -2.024823
  C      -5.043195     -0.759105     -0.966643
  F      -4.896621     -2.084904     -1.129414
  C      -4.651979     -0.135636      0.230524
  C      -4.040344     -0.854048      1.407364
  O      -3.706037     -2.033520      1.366895
  N      -3.900646     -0.000509      2.502978
  C      -3.415909     -0.474467      3.629970
  C      -4.855983      1.241388      0.293194
  C      -6.113065      9.954604     -1.409980
  C      -6.311793      8.848488     -0.367940
  O      -6.977469      7.818018     -0.621494
  C      -5.681033      9.015769      0.977321
  C      -4.830221     10.100620      1.284291
  C      -4.235068     10.184154      2.539268
  C      -4.480811      9.170185      3.483213
  F      -3.893301      9.275795      4.694017
  C      -5.334355      8.081707      3.224022
  C      -5.624092      6.940813      4.169627
  O      -6.785483      6.524955      4.294387
  N      -4.500686      6.358512      4.759749
  C      -4.563106      5.051489      4.776082
  C      -5.934699      8.034845      1.964394
  C     -13.313680     -1.019142      2.981564
  C     -12.202554     -1.242175      3.978198
  O     -12.066875     -2.339287      4.538360
  C     -11.271667     -0.106889      4.268672
  C     -11.381413      1.158540      3.617915
  C     -10.503903      2.203605      3.912036
  C      -9.511022      1.990397      4.842863
  F      -8.710221      3.060351      5.131696
  C      -9.352118      0.727608      5.510834
  C      -8.271532      0.457723      6.529209
  O      -8.475876     -0.323662      7.512647
  N      -7.060871      1.059120      6.206146
  C      -6.286283      1.512852      7.140626
  C     -10.262720     -0.290453      5.213926
  H      -7.362903      3.834251     -1.642726
  H      -6.414224      5.302790     -1.205899
  H      -5.872937      4.229480     -2.543047
  H      -6.227285      1.866957     -2.756764
  H      -5.895647     -0.596570     -2.924701
  H      -3.042743     -1.512407      3.700740
  H      -4.599346      1.762247      1.205213
  H      -6.471344     10.938915     -1.033469
  H      -5.034227     10.069146     -1.664463
  H      -6.666195      9.692761     -2.313641
  H      -4.625899     10.884844      0.541030
  H      -3.579721     11.018575      2.802091
  H      -5.383323      4.532067      4.257531
  H      -6.603751      7.202128      1.731431
  H     -13.908262     -1.930620      2.886457
  H     -12.901470     -0.744538      2.006963
  H     -13.963559     -0.199422      3.302925
  H     -12.160317      1.331159      2.882502
  H     -10.576343      3.196277      3.435862
  H      -6.626804      1.553849      8.190092
  H     -10.181670     -1.257646      5.726069
  N      -2.941424      2.643569      3.098213
  H      -1.948969      2.884090      3.129278
  H      -3.407832      3.360473      2.536199
  H      -3.058397      1.750644      2.585419
  N      -5.664838      2.171026      3.875847
  N      -6.554849      2.161808      3.128336
92
Coordinates from ORCA-job orca E -6780.218518993447
  N      -3.313607      0.285640      4.726996
  Mo     -4.075129      2.205341      5.051848
  N      -5.047628      1.996862      6.845739
  C      -4.318833      2.579529      7.978092
  C      -2.867986      2.131385      7.905609
  N      -2.341587      2.199965      6.497718
  C      -1.531187      0.980717      6.198703
  C      -2.473353     -0.166654      5.844676
  C      -1.585568      3.459601      6.234360
  C      -2.536869      4.646159      6.072962
  N      -3.689403      4.192960      5.301228
  H      -1.889800     -1.061389      5.576264
  H      -3.109047     -0.426319      6.708513
  H      -0.899528      1.204993      5.328522
  H      -0.876653      0.724609      7.049482
  H      -2.864239      5.041876      7.048424
  H      -2.019997      5.472999      5.558462
  H      -0.846090      3.648401      7.031478
  H      -1.038905      3.304158      5.295116
  H      -4.751756      2.270265      8.943413
  H      -4.392650      3.677840      7.923994
  H      -2.808393      1.084066      8.227768
  H      -2.222915      2.727662      8.570976
  C      -6.299366      4.257671     -1.524012
  C      -5.505250      3.443331     -0.545069
  O      -4.992096      3.973941      0.433205
  C      -5.342920      1.966441     -0.767679
  C      -5.699761      1.284937     -1.955603
  C      -5.489104     -0.100658     -2.063824
  C      -4.927146     -0.806578     -0.991603
  F      -4.753546     -2.143789     -1.150957
  C      -4.564833     -0.168061      0.219529
  C      -3.960443     -0.879553      1.402858
  O      -3.612157     -2.058844      1.368056
  N      -3.850195     -0.019976      2.499667
  C      -3.378499     -0.485535      3.630240
  C      -4.800753      1.220445      0.284205
  C      -6.203749      9.935735     -1.316881
  C      -6.346515      8.834978     -0.324725
  O      -6.954247      7.832174     -0.622502
  C      -5.713676      8.994807      1.009326
  C      -4.890444     10.077782      1.335231
  C      -4.285884     10.156606      2.577379
  C      -4.501689      9.141808      3.488821
  F      -3.910746      9.241691      4.692035
  C      -5.331991      8.058682      3.214530
  C      -5.608668      6.921575      4.147339
  O      -6.745098      6.502913      4.265424
  N      -4.489025      6.348908      4.737809
  C      -4.563292      5.040077      4.740810
  C      -5.936174      8.011925      1.964387
  C     -13.410520     -0.924914      3.051214
  C     -12.277366     -1.162649      4.034861
  O     -12.147633     -2.216496      4.591115
  C     -11.334146     -0.045691      4.290318
  C     -11.449740      1.198011      3.621692
  C     -10.555421      2.217258      3.888421
  C      -9.539678      1.995759      4.810551
  F      -8.730205      3.043573      5.063792
  C      -9.374020      0.760223      5.498353
  C      -8.278546      0.498799      6.506607
  O      -8.471084     -0.252657      7.495207
  N      -7.070824      1.065950      6.173144
  C      -6.286918      1.514305      7.107511
  C     -10.303338     -0.239912      5.228775
  H      -7.295673      3.827153     -1.672878
  H      -6.398161      5.298835     -1.161697
  H      -5.796692      4.239860     -2.501526
  H      -6.135780      1.824046     -2.801578
  H      -5.755025     -0.653913     -2.972768
  H      -2.998442     -1.520401      3.711778
  H      -4.564292      1.750342      1.206103
  H      -6.583421     10.876391     -0.923670
  H      -5.153293     10.100092     -1.554573
  H      -6.747588      9.662657     -2.224820
  H      -4.709965     10.867280      0.615598
  H      -3.646229     10.992454      2.853154
  H      -5.383561      4.528098      4.216621
  H      -6.592319      7.176936      1.722934
  H     -14.008641     -1.853917      2.994157
  H     -13.014403     -0.663904      2.027961
  H     -14.061026     -0.068926      3.384786
  H     -12.247898      1.378990      2.888333
  H     -10.635472      3.188421      3.395524
  H      -6.625505      1.559191      8.160687
  H     -10.214920     -1.202499      5.763571
  N      -2.914300      2.629496      3.080246
  H      -1.924849      2.873133      3.121830
  H      -3.378426      3.348818      2.512919
  H      -3.024893      1.735363      2.567892
  N      -5.652958      2.151409      3.846221
  N      -6.508860      2.093443      3.107446
92
Coordinates from ORCA-job orca E -6780.218392661132
  N      -3.314144      0.291788      4.727901
  Mo     -4.083435      2.211333      5.064138
  N      -5.041468      1.996104      6.864866
  C      -4.307203      2.575818      7.993745
  C      -2.854655      2.130858      7.908881
  N      -2.338649      2.207485      6.496923
  C      -1.526613      0.990310      6.187776
  C      -2.466066     -0.159701      5.836526
  C      -1.589900      3.470740      6.233210
  C      -2.547842      4.654095      6.081889
  N      -3.702803      4.198998      5.316648
  H      -1.881132     -1.051921      5.561275
  H      -3.094143     -0.424255      6.703176
  H      -0.900746      1.219850      5.314367
  H      -0.866172      0.733343      7.032667
  H      -2.870913      5.045058      7.059928
  H      -2.038388      5.484950      5.567061
  H      -0.845916      3.660254      7.025840
  H      -1.047976      3.321635      5.289876
  H      -4.732703      2.261424      8.960866
  H      -4.384280      3.674467      7.944068
  H      -2.790174      1.081435      8.226079
  H      -2.207178      2.725297      8.571930
  C      -6.357548      4.231811     -1.533956
  C      -5.521135      3.434052     -0.545233
  O      -4.960436      3.989313      0.420377
  C      -5.382304      1.953524     -0.746415
  C      -5.775541      1.277287     -1.911906
  C      -5.590322     -0.102772     -2.008575
  C      -5.018505     -0.809783     -0.945589
  F      -4.876345     -2.137214     -1.098196
  C      -4.621449     -0.178190      0.247496
  C      -4.004606     -0.888120      1.426693
  O      -3.669912     -2.075293      1.395999
  N      -3.869798     -0.023433      2.513896
  C      -3.382056     -0.480820      3.634224
  C      -4.831996      1.206033      0.299653
  C      -6.156450      9.930870     -1.370339
  C      -6.323799      8.823848     -0.356229
  O      -6.930463      7.815208     -0.649151
  C      -5.713564      8.988989      0.997633
  C      -4.897089     10.076598      1.329556
  C      -4.306848     10.161227      2.588950
  C      -4.528114      9.146764      3.508980
  F      -3.949665      9.253130      4.726332
  C      -5.354521      8.059689      3.230165
  C      -5.636010      6.921032      4.165840
  O      -6.791570      6.505041      4.309235
  N      -4.511017      6.353202      4.754948
  C      -4.582103      5.043007      4.761098
  C      -5.947409      8.008167      1.965116
  C     -13.341758     -0.900581      2.938844
  C     -12.229066     -1.148453      3.928956
  O     -12.116714     -2.258785      4.469957
  C     -11.277378     -0.029214      4.238069
  C     -11.360097      1.207341      3.625994
  C     -10.457753      2.225021      3.945208
  C      -9.456385      1.973032      4.882790
  F      -8.626917      2.979878      5.210571
  C      -9.329618      0.756690      5.504554
  C      -8.261250      0.482553      6.503346
  O      -8.468821     -0.257758      7.425351
  N      -7.054015      1.071222      6.185684
  C      -6.278545      1.513566      7.125978
  C     -10.269947     -0.231774      5.180047
  H      -7.367790      3.798139     -1.632409
  H      -6.431158      5.272065     -1.200897
  H      -5.901589      4.204549     -2.536181
  H      -6.219678      1.816408     -2.749435
  H      -5.884262     -0.650304     -2.900604
  H      -2.997049     -1.513753      3.716479
  H      -4.573172      1.732414      1.206902
  H      -6.550947     10.878172     -0.986586
  H      -5.089400     10.087976     -1.593952
  H      -6.689445      9.663656     -2.291191
  H      -4.709328     10.865626      0.604662
  H      -3.675104     11.001131      2.868360
  H      -5.404296      4.530862      4.242083
  H      -6.594787      7.170042      1.718961
  H     -13.947784     -1.804138      2.835556
  H     -12.942198     -0.621346      1.967462
  H     -13.973009     -0.083533      3.272952
  H     -12.134729      1.391655      2.895969
  H     -10.513175      3.204972      3.491059
  H      -6.618053      1.548168      8.178559
  H     -10.207584     -1.192169      5.671551
  N      -2.928982      2.638732      3.094051
  H      -1.937834      2.882904      3.134274
  H      -3.394108      3.357255      2.529940
  H      -3.040237      1.746280      2.580380
  N      -5.665437      2.158726      3.865215
  N      -6.517943      2.104750      3.165401
92
Coordinates from ORCA-job orca E -6780.218960440302
  N      -3.309457      0.276068      4.728420
  Mo     -4.093590      2.195337      5.075980
  N      -5.050222      1.956445      6.879593
  C      -4.316954      2.534464      8.010868
  C      -2.857986      2.102914      7.919250
  N      -2.343592      2.193156      6.505148
  C      -1.519774      0.982567      6.189198
  C      -2.453873     -0.175626      5.834317
  C      -1.601502      3.465203      6.242933
  C      -2.566433      4.646256      6.095896
  N      -3.721170      4.189143      5.330592
  H      -1.860989     -1.062041      5.553159
  H      -3.079370     -0.452043      6.701530
  H      -0.896358      1.223758      5.314152
  H      -0.854383      0.724659      7.032241
  H      -2.890207      5.033623      7.076366
  H      -2.060871      5.482074      5.581389
  H      -0.856359      3.653873      7.035692
  H      -1.060493      3.322802      5.297256
  H      -4.738993      2.208214      8.977512
  H      -4.405073      3.634202      7.968579
  H      -2.784372      1.050085      8.230762
  H      -2.211760      2.697592      8.583302
  C      -6.279673      4.250944     -1.523531
  C      -5.496559      3.458498     -0.527621
  O      -4.989174      4.003154      0.440332
  C      -5.349114      1.987392     -0.741392
  C      -5.713360      1.331769     -1.918858
  C      -5.524378     -0.032863     -2.036671
  C      -4.976366     -0.748264     -0.981927
  F      -4.824988     -2.064929     -1.162181
  C      -4.605711     -0.139984      0.224883
  C      -4.004464     -0.867441      1.399793
  O      -3.666153     -2.052996      1.355135
  N      -3.873364     -0.020930      2.502860
  C      -3.378408     -0.490223      3.622591
  C      -4.818408      1.232721      0.299169
  C      -6.173917      9.928642     -1.425416
  C      -6.359937      8.824417     -0.377960
  O      -7.043725      7.787053     -0.616206
  C      -5.709320      8.998375      0.966200
  C      -4.846181     10.082048      1.269858
  C      -4.239184     10.167895      2.531485
  C      -4.485843      9.156656      3.483765
  F      -3.887764      9.264260      4.700008
  C      -5.351159      8.071019      3.226003
  C      -5.652761      6.933460      4.174069
  O      -6.812963      6.530964      4.296864
  N      -4.531289      6.345052      4.762767
  C      -4.599559      5.036458      4.774762
  C      -5.962191      8.022161      1.961337
  C     -13.372991     -0.936776      3.007603
  C     -12.245579     -1.173269      3.999234
  O     -12.102169     -2.281163      4.563425
  C     -11.311816     -0.043222      4.281419
  C     -11.434719      1.208877      3.638167
  C     -10.548983      2.234940      3.931251
  C      -9.530619      1.998695      4.861303
  F      -8.717249      3.029455      5.157652
  C      -9.358110      0.750936      5.518466
  C      -8.253089      0.453492      6.527957
  O      -8.419577     -0.298466      7.472198
  N      -7.058597      1.027378      6.205088
  C      -6.281606      1.467071      7.143388
  C     -10.279086     -0.244464      5.222493
  H      -7.278901      3.814238     -1.664568
  H      -6.371540      5.283095     -1.178022
  H      -5.778130      4.225025     -2.505677
  H      -6.140416      1.881761     -2.754107
  H      -5.795678     -0.568871     -2.943434
  H      -2.988351     -1.522093      3.688215
  H      -4.575891      1.743158      1.216541
  H      -6.521484     10.914108     -1.038571
  H      -5.103172     10.046931     -1.691435
  H      -6.741695      9.663208     -2.325580
  H      -4.642896     10.864525      0.525590
  H      -3.577610     11.001006      2.791915
  H      -5.419425      4.522992      4.250225
  H      -6.639525      7.191371      1.733486
  H     -13.957765     -1.849266      2.920354
  H     -12.973904     -0.659459      2.024355
  H     -14.029177     -0.112903      3.335978
  H     -12.231371      1.399539      2.903567
  H     -10.632088      3.223153      3.457575
  H      -6.616994      1.498922      8.195669
  H     -10.185104     -1.204313      5.730045
  N      -2.943857      2.640477      3.098920
  H      -1.951059      2.889289      3.134297
  H      -3.413280      3.360088      2.538910
  H      -3.051983      1.750431      2.580703
  N      -5.668508      2.143952      3.873039
  N      -6.526731      2.142625      3.122260
92
Coordinates from ORCA-job orca E -6780.218340993856
  N      -3.315289      0.286200      4.732563
  Mo     -4.088956      2.198554      5.059418
  N      -5.050623      1.985398      6.858097
  C      -4.317553      2.568613      7.987994
  C      -2.865868      2.130942      7.905778
  N      -2.347754      2.205718      6.495810
  C      -1.528103      0.995976      6.192360
  C      -2.462492     -0.159637      5.843356
  C      -1.605069      3.471899      6.229149
  C      -2.564630      4.649545      6.071553
  N      -3.719007      4.190216      5.304480
  H      -1.873293     -1.047789      5.569586
  H      -3.088664     -0.426304      6.711595
  H      -0.904417      1.226223      5.319573
  H      -0.866453      0.746308      7.039480
  H      -2.889158      5.043552      7.048422
  H      -2.057165      5.479419      5.555026
  H      -0.864354      3.668230      7.023646
  H      -1.060939      3.320289      5.288161
  H      -4.741671      2.253813      8.954625
  H      -4.398800      3.665139      7.938344
  H      -2.798167      1.085071      8.224251
  H      -2.220273      2.729315      8.569394
  C      -6.328134      4.259585     -1.522065
  C      -5.530385      3.447914     -0.532244
  O      -5.013849      3.973063      0.443341
  C      -5.373725      1.977204     -0.757318
  C      -5.729182      1.303539     -1.945057
  C      -5.520087     -0.072719     -2.056088
  C      -4.963118     -0.777985     -0.986397
  F      -4.789492     -2.107547     -1.150451
  C      -4.604735     -0.147071      0.226293
  C      -4.002066     -0.862201      1.408496
  O      -3.659163     -2.037696      1.366624
  N      -3.882159     -0.010011      2.506147
  C      -3.390452     -0.480198      3.631820
  C      -4.837175      1.231836      0.293536
  C      -6.142149      9.956084     -1.353022
  C      -6.313192      8.855969     -0.344915
  O      -6.950935      7.843149     -0.628540
  C      -5.679511      9.014291      0.991936
  C      -4.834962     10.088701      1.311306
  C      -4.230594     10.163116      2.553709
  C      -4.465314      9.152112      3.473585
  F      -3.871743      9.247862      4.675959
  C      -5.319789      8.077540      3.206994
  C      -5.619101      6.946552      4.147603
  O      -6.780107      6.548696      4.280003
  N      -4.506165      6.350424      4.735999
  C      -4.590288      5.042943      4.745411
  C      -5.923682      8.036544      1.956428
  C     -13.376888     -0.983997      3.016814
  C     -12.264478     -1.208462      4.008692
  O     -12.144899     -2.291933      4.567003
  C     -11.317477     -0.078984      4.290293
  C     -11.408681      1.165673      3.639655
  C     -10.510402      2.190386      3.931136
  C      -9.516638      1.981918      4.853234
  F      -8.698344      3.034294      5.133410
  C      -9.376867      0.749416      5.519014
  C      -8.292000      0.480877      6.531134
  O      -8.499889     -0.308550      7.534177
  N      -7.074865      1.060564      6.195748
  C      -6.287305      1.507538      7.124096
  C     -10.307627     -0.257905      5.229034
  H      -7.329382      3.826265     -1.666003
  H      -6.422028      5.298027     -1.168960
  H      -5.826447      4.242396     -2.505112
  H      -6.162040      1.845068     -2.790688
  H      -5.783201     -0.622731     -2.966924
  H      -3.004207     -1.513550      3.703773
  H      -4.603819      1.756230      1.217602
  H      -6.506840     10.912074     -0.966446
  H      -5.081618     10.096068     -1.593723
  H      -6.689213      9.691108     -2.259453
  H      -4.639703     10.872988      0.586043
  H      -3.576020     10.990379      2.824592
  H      -5.417601      4.539502      4.221446
  H      -6.594687      7.211274      1.717903
  H     -13.984343     -1.908701      2.933775
  H     -12.964839     -0.717586      2.020812
  H     -14.016292     -0.146728      3.342916
  H     -12.188768      1.337745      2.905343
  H     -10.569193      3.153137      3.458934
  H      -6.618890      1.548122      8.178147
  H     -10.237453     -1.213996      5.745086
  N      -2.939993      2.628614      3.085205
  H      -1.949853      2.874881      3.125013
  H      -3.406904      3.346692      2.521842
  H      -3.049932      1.734527      2.570311
  N      -5.673734      2.140663      3.859440
  N      -6.567102      2.102821      3.118080
92
Coordinates from ORCA-job orca E -6780.216985015656
  N      -3.287120      0.294849      4.721440
  Mo     -4.088532      2.203908      5.057163
  N      -5.043835      1.972826      6.857048
  C      -4.315733      2.558564      7.987134
  C      -2.856102      2.135158      7.899323
  N      -2.341631      2.224207      6.487552
  C      -1.508327      1.021876      6.176253
  C      -2.427642     -0.144256      5.825910
  C      -1.614823      3.500311      6.225766
  C      -2.592479      4.667716      6.075643
  N      -3.741472      4.197757      5.308655
  H      -1.826937     -1.024887      5.546997
  H      -3.047760     -0.422435      6.694396
  H      -0.887159      1.263985      5.302832
  H      -0.842317      0.775344      7.019940
  H      -2.922761      5.052439      7.054153
  H      -2.096255      5.508122      5.562031
  H      -0.874903      3.701019      7.019078
  H      -1.068495      3.362320      5.283272
  H      -4.734660      2.233403      8.953714
  H      -4.409526      3.656579      7.942492
  H      -2.775807      1.085630      8.213571
  H      -2.216858      2.736765      8.563706
  C      -6.387802      4.238249     -1.530596
  C      -5.544044      3.440869     -0.537864
  O      -4.979391      3.994545      0.436643
  C      -5.392421      1.961696     -0.745685
  C      -5.776407      1.284266     -1.918383
  C      -5.570918     -0.095998     -2.021319
  C      -4.990446     -0.801883     -0.958350
  F      -4.827009     -2.130737     -1.114439
  C      -4.605591     -0.168783      0.240442
  C      -3.983703     -0.876782      1.417934
  O      -3.641431     -2.058201      1.383576
  N      -3.857251     -0.015467      2.508733
  C      -3.350609     -0.473361      3.624461
  C      -4.834561      1.214654      0.299035
  C      -6.059390      9.956224     -1.379039
  C      -6.252893      8.847138     -0.373164
  O      -6.854572      7.856248     -0.684326
  C      -5.670345      8.997573      0.991646
  C      -4.855711     10.074494      1.337091
  C      -4.285922     10.149572      2.601855
  C      -4.524524      9.137153      3.513914
  F      -3.962126      9.234891      4.736653
  C      -5.350980      8.061299      3.222873
  C      -5.646280      6.924789      4.150758
  O      -6.799238      6.520002      4.285748
  N      -4.534030      6.349518      4.748063
  C      -4.619097      5.040653      4.748833
  C      -5.924522      8.018758      1.952000
  C     -13.379620     -0.934719      3.008531
  C     -12.254939     -1.188823      3.992607
  O     -12.136846     -2.242166      4.520684
  C     -11.307029     -0.075602      4.277734
  C     -11.410437      1.198558      3.628478
  C     -10.511962      2.225385      3.923645
  C      -9.495831      1.957309      4.867885
  F      -8.671795      2.987426      5.166880
  C      -9.350463      0.708838      5.522352
  C      -8.274899      0.435307      6.514002
  O      -8.491335     -0.312149      7.454513
  N      -7.058510      1.030912      6.181012
  C      -6.281032      1.482565      7.117140
  C     -10.284442     -0.293888      5.224362
  H      -7.394187      3.800500     -1.636389
  H      -6.467045      5.277211     -1.195682
  H      -5.928949      4.218450     -2.531658
  H      -6.225737      1.822367     -2.755832
  H      -5.854955     -0.644161     -2.917648
  H      -2.946991     -1.500194      3.697187
  H      -4.585063      1.740180      1.212205
  H      -6.456571     10.903293     -1.000031
  H      -4.986246     10.102450     -1.579747
  H      -6.574718      9.701258     -2.311923
  H      -4.652805     10.863372      0.615303
  H      -3.653806     10.982377      2.891881
  H      -5.439979      4.534734      4.223808
  H      -6.570159      7.187160      1.693162
  H     -13.980915     -1.832168      2.920078
  H     -12.988536     -0.661265      2.021885
  H     -14.018106     -0.104253      3.342693
  H     -12.195838      1.393966      2.894890
  H     -10.584399      3.233842      3.440734
  H      -6.618386      1.513961      8.170518
  H     -10.210334     -1.274298      5.738991
  N      -2.933083      2.645186      3.092143
  H      -1.946055      2.897316      3.137549
  H      -3.400936      3.361416      2.527718
  H      -3.033046      1.753508      2.576111
  N      -5.667009      2.139499      3.857325
  N      -6.535080      2.077269      3.153888
92
Coordinates from ORCA-job orca E -6780.218678059773
  N      -3.280053      0.276632      4.710600
  Mo     -4.093706      2.184818      5.052781
  N      -5.057065      1.940596      6.848732
  C      -4.334648      2.521843      7.984992
  C      -2.873161      2.105052      7.900350
  N      -2.353390      2.204280      6.490999
  C      -1.511470      1.006496      6.177472
  C      -2.423988     -0.163898      5.816766
  C      -1.630587      3.486055      6.237087
  C      -2.611079      4.651866      6.087013
  N      -3.754895      4.181531      5.313420
  H      -1.816829     -1.040686      5.535326
  H      -3.047508     -0.451360      6.680455
  H      -0.887567      1.256461      5.306464
  H      -0.847838      0.758969      7.022809
  H      -2.945944      5.032540      7.065483
  H      -2.115275      5.496131      5.578619
  H      -0.895245      3.685850      7.034055
  H      -1.080811      3.352799      5.296389
  H      -4.757793      2.190028      8.947798
  H      -4.432138      3.620583      7.946301
  H      -2.789489      1.052393      8.208301
  H      -2.238711      2.704922      8.569971
  C      -6.285987      4.249549     -1.521303
  C      -5.488223      3.452793     -0.529157
  O      -4.984148      4.003683      0.447730
  C      -5.319279      1.979133     -0.748363
  C      -5.670690      1.319772     -1.932046
  C      -5.459967     -0.051289     -2.054168
  C      -4.904225     -0.767955     -0.997542
  F      -4.733619     -2.087792     -1.180909
  C      -4.546507     -0.155952      0.215004
  C      -3.941942     -0.880890      1.388278
  O      -3.591170     -2.068440      1.345534
  N      -3.829431     -0.030575      2.492581
  C      -3.331406     -0.490625      3.608584
  C      -4.780666      1.222505      0.293605
  C      -6.139318      9.939871     -1.401026
  C      -6.332312      8.831591     -0.381445
  O      -6.987620      7.822307     -0.656603
  C      -5.706393      8.989153      0.969212
  C      -4.854478     10.065080      1.292762
  C      -4.260652     10.141772      2.556919
  C      -4.512763      9.130087      3.489432
  F      -3.927984      9.227729      4.709236
  C      -5.370083      8.054510      3.214217
  C      -5.677124      6.920205      4.152641
  O      -6.828586      6.522899      4.277165
  N      -4.562697      6.334870      4.745824
  C      -4.631687      5.026058      4.752446
  C      -5.966358      8.012074      1.945874
  C     -13.433772     -0.872983      3.078126
  C     -12.294131     -1.128883      4.046802
  O     -12.152449     -2.250095      4.604156
  C     -11.345381     -0.023156      4.320897
  C     -11.460265      1.204165      3.699378
  C     -10.564233      2.212725      3.978039
  C      -9.538636      1.973489      4.880908
  F      -8.719928      2.989010      5.163730
  C      -9.371884      0.747715      5.519439
  C      -8.264606      0.454570      6.492582
  O      -8.434416     -0.286252      7.419990
  N      -7.070211      1.019194      6.163931
  C      -6.292082      1.452466      7.106227
  C     -10.306356     -0.230000      5.235299
  H      -7.281420      3.804704     -1.665335
  H      -6.389081      5.283662     -1.171068
  H      -5.786242      4.238473     -2.501903
  H      -6.103036      1.867299     -2.766761
  H      -5.720848     -0.587277     -2.963583
  H      -2.924121     -1.515485      3.676767
  H      -4.550318      1.735278      1.214473
  H      -6.500823     10.906872     -1.009880
  H      -5.068589     10.069167     -1.641751
  H      -6.690284      9.683489     -2.313539
  H      -4.645541     10.850701      0.561156
  H      -3.604269     10.971025      2.831458
  H      -5.448075      4.517040      4.220772
  H      -6.638142      7.184619      1.704512
  H     -14.032994     -1.778234      2.994922
  H     -13.047219     -0.594656      2.089407
  H     -14.073107     -0.043943      3.420966
  H     -12.259911      1.390956      2.990186
  H     -10.645300      3.192085      3.513162
  H      -6.630276      1.481900      8.158145
  H     -10.216730     -1.184686      5.733885
  N      -2.931199      2.641643      3.092722
  H      -1.942933      2.897103      3.141509
  H      -3.398621      3.359407      2.529761
  H      -3.027512      1.752483      2.571973
  N      -5.659588      2.120925      3.842604
  N      -6.491385      2.081968      3.123424
92
Coordinates from ORCA-job orca E -6780.216416962829
  N      -3.314637      0.282493      4.736313
  Mo     -4.097502      2.191398      5.064289
  N      -5.047843      1.972618      6.869113
  C      -4.310701      2.552918      7.997675
  C      -2.856898      2.122519      7.904827
  N      -2.346625      2.205107      6.491266
  C      -1.519990      1.002142      6.182239
  C      -2.449989     -0.159146      5.839429
  C      -1.614158      3.477240      6.223858
  C      -2.583154      4.648463      6.074368
  N      -3.740543      4.186726      5.310720
  H      -1.857592     -1.042665      5.560022
  H      -3.066552     -0.430474      6.713467
  H      -0.902062      1.237723      5.306169
  H      -0.851091      0.756965      7.026612
  H      -2.905498      5.037401      7.054745
  H      -2.083959      5.483634      5.557506
  H      -0.870487      3.677274      7.016914
  H      -1.071328      3.332947      5.279487
  H      -4.726352      2.230275      8.966272
  H      -4.397647      3.648712      7.954756
  H      -2.782862      1.076292      8.219640
  H      -2.209478      2.720912      8.567494
  C      -6.348595      4.238601     -1.503525
  C      -5.545558      3.435905     -0.514786
  O      -5.026717      3.958183      0.451492
  C      -5.392752      1.970965     -0.741902
  C      -5.745846      1.305400     -1.928325
  C      -5.539415     -0.060433     -2.041500
  C      -4.987611     -0.765218     -0.976174
  F      -4.817669     -2.086281     -1.145849
  C      -4.632155     -0.143664      0.236065
  C      -4.032683     -0.861353      1.420557
  O      -3.693736     -2.038933      1.373511
  N      -3.906171     -0.014136      2.516835
  C      -3.398310     -0.483055      3.635529
  C      -4.862439      1.226654      0.304862
  C      -6.117810      9.970074     -1.386699
  C      -6.296706      8.869429     -0.361291
  O      -6.952799      7.827604     -0.629541
  C      -5.657422      9.039774      0.981185
  C      -4.801152     10.119110      1.298921
  C      -4.194818     10.194124      2.549304
  C      -4.437865      9.179252      3.480193
  F      -3.842017      9.276197      4.688574
  C      -5.306412      8.100961      3.213620
  C      -5.621714      6.966005      4.152624
  O      -6.801358      6.584196      4.296009
  N      -4.512947      6.355641      4.746759
  C      -4.610834      5.046122      4.754018
  C      -5.909921      8.061568      1.955861
  C     -13.370819     -1.022008      2.989373
  C     -12.258238     -1.238965      3.991562
  O     -12.137416     -2.354254      4.576460
  C     -11.309175     -0.087191      4.272960
  C     -11.400587      1.164855      3.614733
  C     -10.499462      2.197185      3.914559
  C      -9.495346      1.974349      4.859349
  F      -8.668987      3.028019      5.147202
  C      -9.361806      0.746950      5.524152
  C      -8.277301      0.472339      6.544340
  O      -8.472673     -0.303670      7.527946
  N      -7.068309      1.053773      6.211438
  C      -6.281535      1.497571      7.138879
  C     -10.295581     -0.265888      5.226215
  H      -7.348340      3.800528     -1.637892
  H      -6.438610      5.272963     -1.157269
  H      -5.853117      4.225616     -2.491419
  H      -6.175305      1.848782     -2.772511
  H      -5.800775     -0.607196     -2.953048
  H      -3.003368     -1.513750      3.703022
  H      -4.633946      1.743837      1.232240
  H      -6.483982     10.935229     -1.002730
  H      -5.058017     10.104718     -1.629680
  H      -6.665929      9.704297     -2.295422
  H      -4.600340     10.902254      0.568597
  H      -3.534236     11.021299      2.818870
  H      -5.444915      4.552785      4.230136
  H      -6.586207      7.236217      1.716894
  H     -13.979807     -1.945818      2.903692
  H     -12.963721     -0.763161      2.000841
  H     -14.002779     -0.190495      3.304806
  H     -12.186935      1.351924      2.857703
  H     -10.557791      3.166976      3.436795
  H      -6.606776      1.531386      8.195413
  H     -10.225479     -1.229906      5.747609
  N      -2.955046      2.628805      3.089178
  H      -1.961990      2.875534      3.129053
  H      -3.423637      3.350226      2.529433
  H      -3.064313      1.736924      2.569298
  N      -5.693043      2.143890      3.867329
  N      -6.614401      2.123412      3.150535
92
Coordinates from ORCA-job orca E -6780.221143191562
  N      -3.264279      0.283166      4.708532
  Mo     -4.095802      2.182600      5.049720
  N      -5.055179      1.929095      6.848205
  C      -4.334077      2.515463      7.983450
  C      -2.867739      2.113078      7.893751
  N      -2.351408      2.221197      6.483039
  C      -1.496415      1.033407      6.167089
  C      -2.396570     -0.148231      5.810836
  C      -1.645384      3.512934      6.228651
  C      -2.641161      4.666720      6.080731
  N      -3.781589      4.183561      5.308603
  H      -1.780138     -1.017643      5.526422
  H      -3.012768     -0.442842      6.678244
  H      -0.876968      1.290296      5.294854
  H      -0.826911      0.792988      7.010406
  H      -2.980330      5.041979      7.060436
  H      -2.156991      5.518926      5.572441
  H      -0.911421      3.721745      7.024801
  H      -1.093445      3.388242      5.287778
  H      -4.750421      2.177412      8.947745
  H      -4.443489      3.613691      7.946885
  H      -2.771811      1.060519      8.199815
  H      -2.239055      2.719100      8.563745
  C      -6.324210      4.249085     -1.542642
  C      -5.512245      3.451579     -0.542257
  O      -4.988506      3.996334      0.441105
  C      -5.342488      1.978979     -0.763298
  C      -5.689632      1.310841     -1.953160
  C      -5.466201     -0.063559     -2.072235
  C      -4.903564     -0.773686     -1.008487
  F      -4.717700     -2.098632     -1.181177
  C      -4.554943     -0.150169      0.208012
  C      -3.945495     -0.866594      1.384395
  O      -3.590644     -2.044266      1.344540
  N      -3.836457     -0.014297      2.488578
  C      -3.319305     -0.478719      3.602938
  C      -4.801653      1.227841      0.285017
  C      -6.026030      9.973259     -1.408824
  C      -6.245882      8.862277     -0.398347
  O      -6.873955      7.865908     -0.707414
  C      -5.665178      9.004336      0.971376
  C      -4.830808     10.072090      1.317827
  C      -4.267388     10.138333      2.588079
  C      -4.530353      9.125537      3.506001
  F      -3.971891      9.213586      4.732874
  C      -5.375503      8.058236      3.212810
  C      -5.688935      6.923738      4.145044
  O      -6.848189      6.538084      4.277004
  N      -4.581464      6.330599      4.741536
  C      -4.658692      5.023975      4.744056
  C      -5.943802      8.025390      1.937082
  C     -13.446573     -0.919849      3.127770
  C     -12.306079     -1.172954      4.085497
  O     -12.166553     -2.240857      4.620276
  C     -11.360655     -0.064079      4.342617
  C     -11.468518      1.184335      3.704790
  C     -10.571645      2.206779      3.974055
  C      -9.554101      1.966163      4.875746
  F      -8.724039      2.972958      5.158355
  C      -9.393322      0.722488      5.530806
  C      -8.289664      0.423232      6.513874
  O      -8.485806     -0.351013      7.490697
  N      -7.075602      0.999982      6.171832
  C      -6.292338      1.439552      7.107827
  C     -10.331932     -0.263819      5.251907
  H      -7.323720      3.803382     -1.687725
  H      -6.424263      5.286830     -1.195491
  H      -5.824790      4.237357     -2.527061
  H      -6.125339      1.853803     -2.793619
  H      -5.721978     -0.604806     -2.983941
  H      -2.899839     -1.499621      3.659931
  H      -4.579155      1.745905      1.210146
  H      -6.408732     10.934057     -1.031540
  H      -4.943007     10.097623     -1.609875
  H      -6.544059      9.727928     -2.342304
  H      -4.609888     10.859254      0.592422
  H      -3.621665     10.962485      2.879778
  H      -5.474553      4.518087      4.213255
  H      -6.603585      7.202024      1.676029
  H     -14.040205     -1.830259      3.061986
  H     -13.051981     -0.641317      2.123064
  H     -14.109782     -0.077202      3.475125
  H     -12.249032      1.348271      3.009407
  H     -10.646020      3.184496      3.504484
  H      -6.627490      1.467328      8.162302
  H     -10.253190     -1.213918      5.752428
  N      -2.940689      2.646755      3.089206
  H      -1.956052      2.907260      3.139487
  H      -3.412000      3.363420      2.526226
  H      -3.029920      1.757643      2.567513
  N      -5.660600      2.107086      3.843337
  N      -6.537586      2.070227      3.096918
92
Coordinates from ORCA-job orca E -6780.218697834391
  N      -3.272708      0.284703      4.708071
  Mo     -4.098458      2.186007      5.047427
  N      -5.051964      1.941873      6.849426
  C      -4.323643      2.527774      7.981086
  C      -2.860678      2.119910      7.888770
  N      -2.350074      2.221231      6.476597
  C      -1.499783      1.032248      6.160664
  C      -2.403623     -0.146348      5.807800
  C      -1.639852      3.507939      6.217274
  C      -2.629626      4.662867      6.068375
  N      -3.776260      4.184687      5.299861
  H      -1.790695     -1.016800      5.522730
  H      -3.016729     -0.438817      6.676687
  H      -0.884005      1.285869      5.286278
  H      -0.828538      0.793546      7.003099
  H      -2.961599      5.042530      7.047403
  H      -2.143585      5.508895      5.556551
  H      -0.902524      3.717022      7.012009
  H      -1.092092      3.377229      5.274682
  H      -4.737489      2.193466      8.946831
  H      -4.427502      3.624848      7.943155
  H      -2.769247      1.069803      8.197140
  H      -2.224588      2.723957      8.555052
  C      -6.278489      4.259154     -1.525556
  C      -5.490826      3.462745     -0.529579
  O      -4.986766      4.020199      0.453998
  C      -5.328147      1.987436     -0.748341
  C      -5.678701      1.328833     -1.936264
  C      -5.472254     -0.042876     -2.054654
  C      -4.920714     -0.760352     -0.990848
  F      -4.753838     -2.078809     -1.169453
  C      -4.564540     -0.148541      0.223759
  C      -3.963651     -0.872426      1.400694
  O      -3.624223     -2.056636      1.357556
  N      -3.843436     -0.025346      2.502020
  C      -3.330423     -0.482728      3.610907
  C      -4.796022      1.229522      0.297738
  C      -6.100515      9.931719     -1.369488
  C      -6.295150      8.832023     -0.369935
  O      -6.936745      7.846729     -0.660974
  C      -5.678204      8.983533      0.975720
  C      -4.829380     10.050007      1.304961
  C      -4.239632     10.124454      2.561657
  C      -4.494510      9.121844      3.480329
  F      -3.913686      9.217179      4.694964
  C      -5.350777      8.057496      3.201835
  C      -5.664789      6.933806      4.137927
  O      -6.812126      6.546589      4.261090
  N      -4.561591      6.340240      4.731346
  C      -4.648743      5.033310      4.737586
  C      -5.941480      8.014903      1.938797
  C     -13.456210     -0.932723      3.058718
  C     -12.333680     -1.163304      4.039441
  O     -12.220488     -2.245070      4.585729
  C     -11.368507     -0.058558      4.328264
  C     -11.467476      1.189517      3.686673
  C     -10.554783      2.196723      3.982300
  C      -9.539253      1.962473      4.903836
  F      -8.709556      3.002100      5.194518
  C      -9.387633      0.723456      5.558895
  C      -8.285812      0.440051      6.540375
  O      -8.460982     -0.293083      7.461710
  N      -7.083155      1.011958      6.191504
  C      -6.289144      1.457484      7.118732
  C     -10.330826     -0.274017      5.271600
  H      -7.269226      3.821426     -1.678082
  H      -6.376827      5.291321     -1.173650
  H      -5.778970      4.247593     -2.500600
  H      -6.106580      1.876371     -2.773905
  H      -5.732536     -0.577207     -2.964372
  H      -2.914667     -1.504620      3.678024
  H      -4.568248      1.737452      1.221506
  H      -6.459088     10.887476     -0.978504
  H      -5.036282     10.063503     -1.600911
  H      -6.647317      9.675083     -2.281114
  H      -4.618849     10.831098      0.581832
  H      -3.582956     10.948321      2.840446
  H      -5.473174      4.533480      4.207862
  H      -6.614274      7.193000      1.693634
  H     -14.067937     -1.838079      2.967698
  H     -13.068027     -0.666667      2.081612
  H     -14.073871     -0.113216      3.387739
  H     -12.272757      1.397223      2.944725
  H     -10.620602      3.180500      3.509467
  H      -6.614457      1.492037      8.174371
  H     -10.252556     -1.243024      5.785342
  N      -2.940715      2.643468      3.086930
  H      -1.952207      2.899681      3.136664
  H      -3.408076      3.359778      2.524006
  H      -3.036418      1.753944      2.566169
  N      -5.678908      2.117710      3.846993
  N      -6.522771      2.071404      3.143210
92
Coordinates from ORCA-job orca E -6780.221246001293
  N      -3.262770      0.279240      4.723097
  Mo     -4.104351      2.172052      5.057952
  N      -5.055970      1.925778      6.857836
  C      -4.330634      2.514183      7.989438
  C      -2.865506      2.116428      7.894845
  N      -2.355080      2.223024      6.483902
  C      -1.492740      1.043481      6.169085
  C      -2.386322     -0.143837      5.820574
  C      -1.657496      3.516532      6.223372
  C      -2.658034      4.663432      6.075133
  N      -3.801506      4.177253      5.307467
  H      -1.766147     -1.008255      5.534397
  H      -2.994779     -0.440821      6.691610
  H      -0.879510      1.301590      5.294729
  H      -0.818468      0.812407      7.011079
  H      -2.993912      5.040622      7.054727
  H      -2.178936      5.514485      5.563290
  H      -0.922789      3.732426      7.017604
  H      -1.107417      3.390440      5.282025
  H      -4.741459      2.175689      8.954267
  H      -4.441478      3.610389      7.954146
  H      -2.767660      1.067048      8.201549
  H      -2.234039      2.724312      8.561293
  C      -6.443101      4.232081     -1.480225
  C      -5.589870      3.427786     -0.497577
  O      -5.054450      3.960054      0.476820
  C      -5.390506      1.957260     -0.729105
  C      -5.728737      1.288157     -1.917272
  C      -5.473349     -0.082764     -2.045439
  C      -4.892353     -0.788445     -0.989120
  F      -4.675437     -2.112760     -1.175090
  C      -4.554628     -0.163623      0.228359
  C      -3.932496     -0.879533      1.402508
  O      -3.566393     -2.058253      1.350995
  N      -3.834811     -0.031926      2.505895
  C      -3.316461     -0.486433      3.619937
  C      -4.829668      1.211719      0.310822
  C      -6.050531      9.973227     -1.410136
  C      -6.275576      8.872099     -0.376263
  O      -6.954302      7.857066     -0.642170
  C      -5.650317      9.026577      0.973147
  C      -4.772826     10.088109      1.292188
  C      -4.180714     10.153605      2.551087
  C      -4.458501      9.145989      3.484870
  F      -3.873599      9.231985      4.700056
  C      -5.344708      8.085376      3.214938
  C      -5.683441      6.955924      4.155782
  O      -6.869011      6.594022      4.303436
  N      -4.580507      6.335478      4.745037
  C      -4.673443      5.027244      4.745206
  C      -5.937401      8.055175      1.951272
  C     -13.418678     -0.892933      3.025344
  C     -12.277662     -1.177374      4.010756
  O     -12.141112     -2.291495      4.559718
  C     -11.325880     -0.059600      4.295931
  C     -11.426519      1.190472      3.669707
  C     -10.520073      2.193408      3.974011
  C      -9.496433      1.928523      4.900940
  F      -8.669530      2.960400      5.195087
  C      -9.358075      0.712804      5.523926
  C      -8.269359      0.433175      6.494036
  O      -8.465827     -0.338117      7.450238
  N      -7.066097      1.008103      6.179117
  C      -6.289619      1.445999      7.117601
  C     -10.295777     -0.271902      5.225401
  H      -7.447943      3.764939     -1.597703
  H      -6.556799      5.268841     -1.131257
  H      -5.959891      4.246091     -2.479779
  H      -6.180636      1.829472     -2.753304
  H      -5.718646     -0.630068     -2.960390
  H      -2.886992     -1.503109      3.681293
  H      -4.614912      1.733304      1.239469
  H      -6.398698     10.956773     -1.032444
  H      -4.975932     10.077049     -1.651374
  H      -6.599046      9.719326     -2.322527
  H      -4.544101     10.867251      0.557732
  H      -3.504339     10.969511      2.822387
  H      -5.496841      4.528550      4.214330
  H      -6.628010      7.241313      1.710292
  H     -14.018071     -1.800119      2.938128
  H     -13.034514     -0.610583      2.019858
  H     -14.058340     -0.047820      3.374435
  H     -12.231062      1.410743      2.926370
  H     -10.590777      3.187203      3.508757
  H      -6.623446      1.472942      8.169304
  H     -10.214494     -1.249981      5.729786
  N      -2.960186      2.641507      3.089255
  H      -1.973065      2.903602      3.134631
  H      -3.436752      3.358762      2.532161
  H      -3.051669      1.752196      2.566256
  N      -5.682627      2.098920      3.862618
  N      -6.547849      2.043334      3.150679
92
Coordinates from ORCA-job orca E -6780.220746609412
  N      -3.279072      0.277940      4.707863
  Mo     -4.107119      2.173810      5.044250
  N      -5.063325      1.926358      6.843052
  C      -4.338419      2.508398      7.979006
  C      -2.876788      2.104550      7.886521
  N      -2.362463      2.212367      6.476209
  C      -1.506374      1.029231      6.160963
  C      -2.406147     -0.151826      5.807405
  C      -1.658471      3.502438      6.222271
  C      -2.651450      4.653392      6.074039
  N      -3.795176      4.173534      5.301166
  H      -1.790971     -1.019114      5.520993
  H      -3.017481     -0.446317      6.677693
  H      -0.889683      1.284997      5.288567
  H      -0.835512      0.792721      7.004883
  H      -2.988051      5.029503      7.054658
  H      -2.167951      5.503783      5.566100
  H      -0.925689      3.713286      7.019862
  H      -1.105950      3.375989      5.281809
  H      -4.751858      2.169166      8.943069
  H      -4.445101      3.604216      7.946924
  H      -2.783841      1.054580      8.189702
  H      -2.245272      2.707843      8.557800
  C      -6.264807      4.258069     -1.522786
  C      -5.487674      3.457133     -0.527176
  O      -5.001825      3.984904      0.455293
  C      -5.319907      1.995663     -0.763015
  C      -5.642283      1.344063     -1.964513
  C      -5.424865     -0.018331     -2.093222
  C      -4.891101     -0.733779     -1.028693
  F      -4.707846     -2.047920     -1.215188
  C      -4.564391     -0.128083      0.198994
  C      -3.978543     -0.853945      1.379635
  O      -3.634499     -2.030102      1.334077
  N      -3.867425     -0.011141      2.488079
  C      -3.344514     -0.480980      3.601042
  C      -4.806464      1.239558      0.285440
  C      -6.045614      9.972867     -1.411580
  C      -6.245832      8.871145     -0.400155
  O      -6.885208      7.861191     -0.700500
  C      -5.640578      9.022904      0.961443
  C      -4.793891     10.089863      1.300923
  C      -4.213254     10.158114      2.566792
  C      -4.473575      9.147957      3.489930
  F      -3.901736      9.238135      4.713449
  C      -5.332723      8.082085      3.203018
  C      -5.656973      6.951773      4.137886
  O      -6.821242      6.583453      4.270644
  N      -4.558669      6.337824      4.735141
  C      -4.662190      5.029954      4.734536
  C      -5.913140      8.048001      1.930203
  C     -13.461092     -1.005425      3.169144
  C     -12.323856     -1.230029      4.129664
  O     -12.182996     -2.325720      4.694056
  C     -11.380688     -0.089231      4.371929
  C     -11.495918      1.156460      3.719058
  C     -10.608096      2.203520      3.966746
  C      -9.585089      1.980064      4.867841
  F      -8.764959      3.011940      5.124788
  C      -9.413874      0.730655      5.544059
  C      -8.301319      0.440411      6.529209
  O      -8.482560     -0.332389      7.508568
  N      -7.091344      1.013591      6.177075
  C      -6.301143      1.452425      7.106182
  C     -10.349736     -0.267118      5.278825
  H      -7.251179      3.820697     -1.692219
  H      -6.370332      5.286236     -1.164250
  H      -5.741748      4.253931     -2.492711
  H      -6.057275      1.894406     -2.807136
  H      -5.662892     -0.550320     -3.015671
  H      -2.924955     -1.502141      3.654024
  H      -4.601364      1.744490      1.221074
  H      -6.419486     10.929558     -1.029724
  H      -4.979196     10.102924     -1.627228
  H      -6.576930      9.718116     -2.337047
  H      -4.577748     10.872626      0.575197
  H      -3.559045     10.979211      2.852309
  H      -5.490034      4.538389      4.199936
  H      -6.583111      7.228350      1.676004
  H     -14.065037     -1.915474      3.100590
  H     -13.072777     -0.744133      2.181766
  H     -14.099690     -0.179299      3.497305
  H     -12.278934      1.307367      3.023658
  H     -10.689750      3.176676      3.486100
  H      -6.628987      1.482454      8.163183
  H     -10.262910     -1.216915      5.791422
  N      -2.952936      2.636692      3.084861
  H      -1.965509      2.891260      3.137938
  H      -3.419254      3.357536      2.524214
  H      -3.047238      1.747560      2.558955
  N      -5.684729      2.110768      3.838424
  N      -6.581769      2.093167      3.091530
92
Coordinates from ORCA-job orca E -6780.219433059068
  N      -3.243755      0.292476      4.714397
  Mo     -4.098005      2.183578      5.060666
  N      -5.037880      1.921952      6.871195
  C      -4.305342      2.511094      8.000300
  C      -2.833632      2.122779      7.892476
  N      -2.334232      2.239530      6.474706
  C      -1.464995      1.065105      6.149419
  C      -2.353856     -0.129037      5.803184
  C      -1.645180      3.540528      6.212300
  C      -2.656024      4.681452      6.071847
  N      -3.804078      4.191345      5.309040
  H      -1.729087     -0.988618      5.508598
  H      -2.952997     -0.435127      6.679062
  H      -0.858890      1.332384      5.269944
  H      -0.781272      0.834482      6.986886
  H      -2.987588      5.054391      7.054667
  H      -2.185363      5.537496      5.557417
  H      -0.904225      3.759241      7.004305
  H      -1.099388      3.422097      5.264967
  H      -4.706311      2.162408      8.969311
  H      -4.425915      3.608425      7.970316
  H      -2.726079      1.070210      8.195668
  H      -2.198229      2.730597      8.557231
  C      -6.363268      4.249482     -1.534402
  C      -5.540581      3.460374     -0.525252
  O      -4.999900      4.018354      0.457805
  C      -5.377139      1.985974     -0.741409
  C      -5.731588      1.323612     -1.929966
  C      -5.513347     -0.044946     -2.045674
  C      -4.948369     -0.756583     -0.979353
  F      -4.765168     -2.074498     -1.153868
  C      -4.593343     -0.139567      0.234682
  C      -3.976816     -0.857567      1.414895
  O      -3.630000     -2.036406      1.370522
  N      -3.848152     -0.012186      2.513122
  C      -3.307814     -0.469626      3.612882
  C      -4.836938      1.234026      0.305626
  C      -6.010954      9.933539     -1.390923
  C      -6.252952      8.837224     -0.374974
  O      -6.919291      7.857110     -0.662331
  C      -5.647653      8.985241      0.976556
  C      -4.781020     10.041849      1.298359
  C      -4.199047     10.116413      2.556837
  C      -4.477270      9.122398      3.485581
  F      -3.900122      9.216801      4.700831
  C      -5.351437      8.067489      3.215945
  C      -5.682689      6.953131      4.163645
  O      -6.842599      6.585187      4.302686
  N      -4.583078      6.346160      4.749481
  C      -4.676737      5.041839      4.751343
  C      -5.937154      8.025075      1.951102
  C     -13.462216     -0.955235      3.005599
  C     -12.349012     -1.173815      4.005715
  O     -12.247500     -2.224905      4.556241
  C     -11.380488     -0.074021      4.304229
  C     -11.468683      1.158844      3.654322
  C     -10.549875      2.164248      3.959778
  C      -9.541327      1.948296      4.892851
  F      -8.696883      2.961999      5.197513
  C      -9.394342      0.707541      5.569214
  C      -8.284307      0.404981      6.588952
  O      -8.455598     -0.351503      7.537598
  N      -7.074851      0.981346      6.227710
  C      -6.276247      1.434188      7.148038
  C     -10.347855     -0.282233      5.266010
  H      -7.367835      3.802437     -1.664291
  H      -6.453237      5.285176     -1.197870
  H      -5.880078      4.239948     -2.524635
  H      -6.167371      1.868753     -2.769668
  H      -5.772397     -0.582549     -2.955005
  H      -2.876979     -1.486563      3.667597
  H      -4.610882      1.741854      1.230652
  H      -6.353199     10.910425     -1.013880
  H      -4.930586     10.030643     -1.616256
  H      -6.551492      9.684576     -2.306668
  H      -4.550005     10.815536      0.566094
  H      -3.528742     10.933253      2.829205
  H      -5.503578      4.549175      4.223949
  H      -6.621894      7.210269      1.709992
  H     -14.069605     -1.896151      2.925213
  H     -13.061200     -0.691719      1.991014
  H     -14.092907     -0.103091      3.339944
  H     -12.261435      1.345067      2.911142
  H     -10.604768      3.113867      3.491151
  H      -6.596479      1.466851      8.207221
  H     -10.282089     -1.221757      5.774426
  N      -2.954949      2.661256      3.091844
  H      -1.966679      2.923873      3.137069
  H      -3.432965      3.379199      2.533790
  H      -3.046250      1.774385      2.566749
  N      -5.687153      2.110442      3.870039
  N      -6.579734      2.070935      3.159917
92
Coordinates from ORCA-job orca E -6780.221499914175
  N      -3.249533      0.282327      4.700998
  Mo     -4.114352      2.166879      5.039108
  N      -5.065471      1.908105      6.838229
  C      -4.344295      2.497438      7.972568
  C      -2.876423      2.113483      7.876340
  N      -2.367156      2.231020      6.466448
  C      -1.490663      1.062610      6.147919
  C      -2.368082     -0.133910      5.794761
  C      -1.684572      3.532472      6.212509
  C      -2.696575      4.668166      6.066940
  N      -3.834625      4.174524      5.295164
  H      -1.737322     -0.989481      5.503875
  H      -2.971399     -0.442580      6.664513
  H      -0.880346      1.330615      5.274629
  H      -0.814859      0.837635      6.989284
  H      -3.036980      5.038401      7.047042
  H      -2.226530      5.525958      5.559317
  H      -0.954620      3.753887      7.008690
  H      -1.131398      3.415532      5.272160
  H      -4.751362      2.150032      8.935418
  H      -4.464964      3.592884      7.943649
  H      -2.768499      1.063327      8.177871
  H      -2.250926      2.723305      8.546145
  C      -6.360821      4.249738     -1.488261
  C      -5.549581      3.449044     -0.504921
  O      -5.043444      3.994898      0.477601
  C      -5.353356      1.977403     -0.739123
  C      -5.678936      1.316994     -1.935749
  C      -5.428183     -0.054783     -2.069127
  C      -4.860907     -0.769733     -1.010724
  F      -4.647118     -2.090388     -1.204036
  C      -4.532334     -0.155454      0.213502
  C      -3.920097     -0.877293      1.385956
  O      -3.557092     -2.058390      1.335522
  N      -3.823544     -0.031340      2.491751
  C      -3.295988     -0.482078      3.599387
  C      -4.805561      1.221598      0.302552
  C      -5.992623      9.971315     -1.416351
  C      -6.227636      8.870995     -0.400208
  O      -6.886392      7.883310     -0.689525
  C      -5.631413      9.014187      0.960504
  C      -4.767799     10.067334      1.299970
  C      -4.198968     10.128796      2.568576
  C      -4.488413      9.125524      3.489848
  F      -3.926602      9.207155      4.715340
  C      -5.361350      8.074338      3.200981
  C      -5.708900      6.950488      4.136003
  O      -6.881903      6.589883      4.262792
  N      -4.613658      6.331276      4.730796
  C      -4.705638      5.024117      4.731160
  C      -5.931295      8.046063      1.927256
  C     -13.465367     -0.915413      3.119447
  C     -12.322330     -1.182906      4.080891
  O     -12.189324     -2.281337      4.618439
  C     -11.366586     -0.076431      4.356940
  C     -11.472886      1.183986      3.728597
  C     -10.559762      2.181858      4.023260
  C      -9.535709      1.927091      4.928065
  F      -8.703914      2.955550      5.217677
  C      -9.390961      0.703305      5.550893
  C      -8.290937      0.413771      6.505697
  O      -8.475315     -0.340666      7.434012
  N      -7.088150      0.987038      6.168571
  C      -6.302291      1.424967      7.101578
  C     -10.328777     -0.292761      5.271593
  H      -7.348870      3.795822     -1.636455
  H      -6.475475      5.282571     -1.128823
  H      -5.861160      4.259107     -2.465138
  H      -6.118142      1.863104     -2.771702
  H      -5.665403     -0.592347     -2.988204
  H      -2.855263     -1.493898      3.658278
  H      -4.598679      1.732915      1.234993
  H      -6.347491     10.943483     -1.037897
  H      -4.916267     10.079823     -1.635115
  H      -6.526023      9.722441     -2.339673
  H      -4.529342     10.846482      0.574419
  H      -3.532048     10.940770      2.855496
  H      -5.527510      4.528407      4.195896
  H      -6.613414      7.236159      1.671905
  H     -14.067751     -1.809802      3.035372
  H     -13.087490     -0.636445      2.129932
  H     -14.095200     -0.083790      3.468656
  H     -12.284570      1.406522      2.997985
  H     -10.633914      3.186059      3.555719
  H      -6.631583      1.451846      8.155317
  H     -10.241672     -1.279806      5.778592
  N      -2.963061      2.649504      3.080478
  H      -1.978174      2.914668      3.133765
  H      -3.437696      3.365691      2.522520
  H      -3.047685      1.762374      2.554155
  N      -5.690263      2.089923      3.840400
  N      -6.533456      2.027244      3.142568
92
Coordinates from ORCA-job orca E -6780.219712917727
  N      -3.247457      0.277205      4.713115
  Mo     -4.102331      2.164268      5.048747
  N      -5.056144      1.904219      6.844997
  C      -4.336116      2.487219      7.983078
  C      -2.870238      2.100579      7.888560
  N      -2.356673      2.220446      6.480068
  C      -1.484522      1.049925      6.163849
  C      -2.367571     -0.142491      5.809081
  C      -1.668436      3.519574      6.229663
  C      -2.673914      4.659200      6.080483
  N      -3.812764      4.171196      5.304780
  H      -1.740593     -1.000312      5.520377
  H      -2.973181     -0.447869      6.679241
  H      -0.870578      1.315781      5.293244
  H      -0.811460      0.821724      7.007579
  H      -3.015929      5.029648      7.061013
  H      -2.199194      5.515822      5.574917
  H      -0.940862      3.737595      7.028833
  H      -1.111961      3.401301      5.291701
  H      -4.744943      2.137771      8.944589
  H      -4.454009      3.581947      7.956781
  H      -2.764979      1.050633      8.187615
  H      -2.245220      2.706770      8.562270
  C      -6.345559      4.242338     -1.509526
  C      -5.520071      3.440479     -0.512671
  O      -5.003796      3.966550      0.465565
  C      -5.340221      1.978207     -0.747249
  C      -5.664593      1.321575     -1.945967
  C      -5.427279     -0.042345     -2.073507
  C      -4.874485     -0.753899     -1.009783
  F      -4.673739     -2.070528     -1.194573
  C      -4.551092     -0.143005      0.216200
  C      -3.950902     -0.866939      1.395062
  O      -3.598086     -2.046271      1.344920
  N      -3.844308     -0.025509      2.502062
  C      -3.307748     -0.484873      3.608804
  C      -4.811798      1.226839      0.300698
  C      -6.070364      9.965564     -1.394031
  C      -6.274941      8.867883     -0.386229
  O      -6.946499      7.856128     -0.672095
  C      -5.643274      9.020038      0.960619
  C      -4.769775     10.080793      1.288628
  C      -4.171647     10.146173      2.544534
  C      -4.443030      9.139605      3.469820
  F      -3.854204      9.226483      4.684032
  C      -5.329342      8.080750      3.193342
  C      -5.670880      6.956326      4.132114
  O      -6.846984      6.597539      4.268650
  N      -4.576577      6.334992      4.730668
  C      -4.676963      5.027518      4.734289
  C      -5.923326      8.049761      1.929500
  C     -13.460131     -0.943732      3.094610
  C     -12.327145     -1.176725      4.072120
  O     -12.187876     -2.311722      4.650606
  C     -11.380466     -0.045419      4.339420
  C     -11.502687      1.190993      3.703494
  C     -10.615204      2.226029      3.968804
  C      -9.574436      1.973386      4.887167
  F      -8.745377      2.982055      5.167824
  C      -9.396801      0.726689      5.545339
  C      -8.278590      0.421706      6.530489
  O      -8.442977     -0.365230      7.492111
  N      -7.077485      0.994169      6.174776
  C      -6.290364      1.427440      7.105334
  C     -10.334913     -0.240244      5.256322
  H      -7.343876      3.782299     -1.655199
  H      -6.455976      5.273699     -1.157056
  H      -5.842656      4.256072     -2.502160
  H      -6.092772      1.868419     -2.789128
  H      -5.664517     -0.579332     -2.995051
  H      -2.872655     -1.499634      3.661756
  H      -4.612488      1.734575      1.239200
  H      -6.414112     10.929259     -1.002192
  H      -5.011054     10.084035     -1.632218
  H      -6.624780      9.713431     -2.303085
  H      -4.547597     10.859423      0.562782
  H      -3.496920     10.960844      2.821375
  H      -5.503617      4.537328      4.198848
  H      -6.614781      7.237432      1.684363
  H     -14.064656     -1.850122      3.002975
  H     -13.077638     -0.672109      2.114070
  H     -14.081393     -0.123102      3.427993
  H     -12.290199      1.337411      3.010223
  H     -10.702523      3.214616      3.491747
  H      -6.617470      1.453212      8.161368
  H     -10.240286     -1.194650      5.762647
  N      -2.945905      2.640243      3.092550
  H      -1.959791      2.898375      3.147492
  H      -3.415192      3.359048      2.532131
  H      -3.035122      1.752361      2.565370
  N      -5.680308      2.096766      3.845513
  N      -6.577122      2.070892      3.140966
92
Coordinates from ORCA-job orca E -6780.221725383407
  N      -3.269784      0.284086      4.703327
  Mo     -4.122924      2.170114      5.043784
  N      -5.069588      1.909658      6.846607
  C      -4.344307      2.493976      7.981705
  C      -2.877466      2.107497      7.879867
  N      -2.371128      2.227220      6.467439
  C      -1.499113      1.057125      6.145180
  C      -2.382847     -0.136751      5.793588
  C      -1.685890      3.527708      6.214699
  C      -2.693995      4.665247      6.072041
  N      -3.835990      4.175746      5.300983
  H      -1.756775     -0.993851      5.499060
  H      -2.982858     -0.443965      6.667184
  H      -0.889947      1.324398      5.270310
  H      -0.820620      0.828858      6.985398
  H      -3.031453      5.034815      7.054240
  H      -2.223219      5.522954      5.564904
  H      -0.953536      3.747287      7.011192
  H      -1.133606      3.411587      5.272442
  H      -4.747997      2.143508      8.946196
  H      -4.464189      3.589054      7.956802
  H      -2.770902      1.057035      8.178685
  H      -2.248923      2.714367      8.551001
  C      -6.282431      4.262482     -1.518831
  C      -5.503236      3.468132     -0.519298
  O      -5.019099      4.005935      0.464021
  C      -5.333511      2.005325     -0.753849
  C      -5.649839      1.359167     -1.957263
  C      -5.431375     -0.000376     -2.088706
  C      -4.903166     -0.718975     -1.024954
  F      -4.717674     -2.028018     -1.217079
  C      -4.583381     -0.119737      0.205595
  C      -3.999120     -0.848266      1.385490
  O      -3.659423     -2.026416      1.337691
  N      -3.881871     -0.007363      2.492963
  C      -3.338897     -0.473415      3.597083
  C      -4.826195      1.245227      0.294532
  C      -5.966515      9.988168     -1.443320
  C      -6.201231      8.885719     -0.425762
  O      -6.863668      7.885865     -0.722060
  C      -5.604842      9.029298      0.941444
  C      -4.741968     10.085630      1.281198
  C      -4.171399     10.149221      2.553526
  C      -4.457757      9.144195      3.481899
  F      -3.892989      9.229068      4.710194
  C      -5.332203      8.089198      3.194085
  C      -5.679017      6.965067      4.133085
  O      -6.847719      6.609708      4.259712
  N      -4.588925      6.340902      4.733585
  C      -4.701432      5.033726      4.734438
  C      -5.903433      8.059644      1.915545
  C     -13.461826     -1.022725      3.161276
  C     -12.326452     -1.265189      4.127417
  O     -12.196663     -2.344769      4.669654
  C     -11.376899     -0.135906      4.392893
  C     -11.483348      1.120770      3.759346
  C     -10.583160      2.158072      4.034075
  C      -9.571681      1.941061      4.924608
  F      -8.751524      2.996531      5.195880
  C      -9.414545      0.693121      5.570749
  C      -8.308228      0.403915      6.535798
  O      -8.490538     -0.374567      7.480804
  N      -7.099267      0.988072      6.187937
  C      -6.307559      1.431472      7.113498
  C     -10.347990     -0.325626      5.299304
  H      -7.267331      3.816003     -1.691103
  H      -6.393543      5.291456     -1.161774
  H      -5.758571      4.263387     -2.486646
  H      -6.059734      1.911505     -2.798889
  H      -5.663858     -0.526649     -3.012588
  H      -2.906669     -1.489440      3.643413
  H      -4.627903      1.744032      1.232276
  H      -6.322863     10.959102     -1.063443
  H      -4.887786     10.094209     -1.656709
  H      -6.498992      9.744709     -2.370075
  H      -4.505540     10.864830      0.551773
  H      -3.505590     10.962731      2.839294
  H      -5.532674      4.548516      4.200073
  H      -6.584787      7.248232      1.660379
  H     -14.059468     -1.953362      3.084343
  H     -13.066491     -0.736788      2.149102
  H     -14.112771     -0.176656      3.517786
  H     -12.281802      1.308859      3.044175
  H     -10.654240      3.130514      3.574855
  H      -6.631063      1.458850      8.170688
  H     -10.266294     -1.286729      5.798337
  N      -2.975032      2.645612      3.084949
  H      -1.986991      2.903730      3.138167
  H      -3.445107      3.364786      2.526281
  H      -3.065854      1.758539      2.556591
  N      -5.707532      2.104947      3.846505
  N      -6.612881      2.098569      3.111548
92
Coordinates from ORCA-job orca E -6780.219644181455
  N      -3.216117      0.285390      4.698992
  Mo     -4.104541      2.160913      5.037325
  N      -5.053140      1.890456      6.838817
  C      -4.334007      2.486357      7.972955
  C      -2.859650      2.119166      7.873098
  N      -2.354123      2.245742      6.461386
  C      -1.462138      1.088219      6.140276
  C      -2.324712     -0.121343      5.788736
  C      -1.687418      3.557902      6.207869
  C      -2.714882      4.681447      6.062692
  N      -3.848859      4.174897      5.291139
  H      -1.682951     -0.968332      5.493987
  H      -2.920902     -0.440318      6.660754
  H      -0.856340      1.365501      5.265057
  H      -0.780645      0.871632      6.980759
  H      -3.059732      5.047204      7.042980
  H      -2.255624      5.546443      5.554810
  H      -0.959039      3.788406      7.005184
  H      -1.131965      3.449257      5.266698
  H      -4.734932      2.131976      8.937326
  H      -4.467525      3.581730      7.946376
  H      -2.738643      1.068239      8.173534
  H      -2.239200      2.735481      8.543126
  C      -6.363752      4.262798     -1.504021
  C      -5.548422      3.462097     -0.513001
  O      -5.036786      4.015108      0.481080
  C      -5.346574      1.986519     -0.746161
  C      -5.664682      1.322474     -1.949932
  C      -5.404567     -0.052367     -2.082454
  C      -4.836518     -0.767082     -1.016271
  F      -4.610387     -2.090778     -1.206112
  C      -4.518596     -0.148225      0.213366
  C      -3.905913     -0.869024      1.389479
  O      -3.544099     -2.047545      1.341661
  N      -3.809600     -0.026125      2.497134
  C      -3.263302     -0.476441      3.596744
  C      -4.800211      1.230620      0.301031
  C      -5.951502      9.978380     -1.399449
  C      -6.198763      8.874337     -0.404084
  O      -6.841683      7.913381     -0.718645
  C      -5.621320      8.999733      0.959844
  C      -4.762543     10.042389      1.311912
  C      -4.204978     10.095336      2.579519
  C      -4.501892      9.094356      3.486856
  F      -3.950016      9.167837      4.712693
  C      -5.370562      8.053957      3.188627
  C      -5.722516      6.934834      4.120106
  O      -6.884145      6.576939      4.239481
  N      -4.631377      6.322535      4.717276
  C      -4.719639      5.018829      4.722784
  C      -5.930910      8.031564      1.914410
  C     -13.524852     -0.924887      3.150011
  C     -12.381358     -1.165164      4.105864
  O     -12.251514     -2.219215      4.639919
  C     -11.420770     -0.072558      4.369399
  C     -11.528237      1.179871      3.725962
  C     -10.606083      2.169864      4.010326
  C      -9.569259      1.912965      4.919143
  F      -8.729487      2.932046      5.193800
  C      -9.415100      0.692233      5.562915
  C      -8.294902      0.394247      6.527707
  O      -8.465605     -0.366576      7.480801
  N      -7.090366      0.957031      6.180320
  C      -6.293534      1.401405      7.107761
  C     -10.369631     -0.294504      5.289464
  H      -7.353702      3.806283     -1.661090
  H      -6.482605      5.296037     -1.142659
  H      -5.857393      4.276647     -2.478888
  H      -6.102592      1.867721     -2.789618
  H      -5.633770     -0.590697     -3.004133
  H      -2.808304     -1.482709      3.645813
  H      -4.602232      1.740640      1.236656
  H      -6.304648     10.944714     -1.016927
  H      -4.870554     10.085673     -1.599537
  H      -6.473138      9.739459     -2.330564
  H      -4.516106     10.823132      0.594707
  H      -3.539186     10.901585      2.875906
  H      -5.539284      4.523278      4.189891
  H      -6.612053      7.226979      1.650180
  H     -14.129653     -1.812532      3.076355
  H     -13.156972     -0.664745      2.170529
  H     -14.148810     -0.101486      3.482161
  H     -12.347581      1.401996      2.991602
  H     -10.680472      3.145716      3.539823
  H      -6.617251      1.432430      8.163851
  H     -10.283187     -1.262251      5.801669
  N      -2.955994      2.653004      3.079343
  H      -1.971641      2.923484      3.133406
  H      -3.434650      3.367802      2.518702
  H      -3.034260      1.766949      2.552971
  N      -5.682393      2.074845      3.842304
  N      -6.548950      2.020995      3.130554
92
Coordinates from ORCA-job orca E -6780.217092118090
  N      -3.239289      0.285235      4.701498
  Mo     -4.110508      2.165198      5.041358
  N      -5.057181      1.899374      6.840061
  C      -4.336554      2.484870      7.976670
  C      -2.868840      2.107903      7.876060
  N      -2.362209      2.233483      6.466070
  C      -1.479219      1.072955      6.143472
  C      -2.350263     -0.126672      5.790431
  C      -1.687220      3.538170      6.217238
  C      -2.705183      4.668153      6.076313
  N      -3.843382      4.174048      5.302686
  H      -1.716096     -0.976677      5.495323
  H      -2.946837     -0.440392      6.662793
  H      -0.872365      1.345722      5.270208
  H      -0.800741      0.851516      6.984255
  H      -3.046529      5.032687      7.059439
  H      -2.240882      5.530465      5.571742
  H      -0.958960      3.760829      7.015529
  H      -1.132225      3.427592      5.276152
  H      -4.739039      2.130468      8.938654
  H      -4.461601      3.578657      7.954835
  H      -2.755939      1.058400      8.172587
  H      -2.245034      2.716834      8.548672
  C      -6.379073      4.240550     -1.488858
  C      -5.551459      3.447370     -0.501559
  O      -5.020035      3.994203      0.479344
  C      -5.367903      1.977580     -0.729513
  C      -5.702456      1.318981     -1.921087
  C      -5.459136     -0.047971     -2.049568
  C      -4.889330     -0.760839     -0.990717
  F      -4.685054     -2.078374     -1.177205
  C      -4.554671     -0.149609      0.228669
  C      -3.942242     -0.873135      1.401039
  O      -3.593052     -2.055965      1.349598
  N      -3.836640     -0.031625      2.504291
  C      -3.293751     -0.479876      3.602735
  C      -4.820923      1.224301      0.313003
  C      -6.000949      9.970011     -1.418252
  C      -6.231507      8.874120     -0.392006
  O      -6.912131      7.868595     -0.661508
  C      -5.612799      9.027662      0.961235
  C      -4.730707     10.080741      1.292308
  C      -4.148468     10.141996      2.557278
  C      -4.442227      9.139782      3.483874
  F      -3.867580      9.222217      4.705748
  C      -5.335078      8.089942      3.201638
  C      -5.698173      6.967809      4.137052
  O      -6.885972      6.621515      4.273482
  N      -4.607886      6.338395      4.735124
  C      -4.710864      5.030679      4.736913
  C      -5.915311      8.063133      1.932263
  C     -13.469077     -0.961420      3.086652
  C     -12.334699     -1.199383      4.062092
  O     -12.202812     -2.319376      4.628942
  C     -11.379657     -0.062747      4.330766
  C     -11.483500      1.178614      3.697821
  C     -10.581422      2.202796      3.976766
  C      -9.540943      1.938284      4.906928
  F      -8.698366      2.946153      5.199905
  C      -9.386205      0.701346      5.552468
  C      -8.280378      0.404339      6.525495
  O      -8.452064     -0.348300      7.458134
  N      -7.080442      0.980533      6.174224
  C      -6.292899      1.418861      7.103998
  C     -10.332752     -0.272677      5.261408
  H      -7.367867      3.786508     -1.623200
  H      -6.484000      5.268964     -1.138804
  H      -5.896143      4.245588     -2.476974
  H      -6.142954      1.864544     -2.758747
  H      -5.704135     -0.585934     -2.965602
  H      -2.846165     -1.489005      3.658568
  H      -4.611566      1.730074      1.246494
  H      -6.342135     10.950677     -1.034937
  H      -4.933571     10.073031     -1.651627
  H      -6.547494      9.719225     -2.334702
  H      -4.490967     10.856597      0.563848
  H      -3.468577     10.950892      2.839056
  H      -5.538529      4.542271      4.202049
  H      -6.611453      7.256754      1.682863
  H     -14.071288     -1.891565      3.008129
  H     -13.068758     -0.681914      2.084274
  H     -14.107944     -0.125962      3.428965
  H     -12.272892      1.341811      2.990483
  H     -10.648541      3.193792      3.506633
  H      -6.619145      1.442833      8.160148
  H     -10.255068     -1.231876      5.763307
  N      -2.960907      2.654710      3.085060
  H      -1.975467      2.917430      3.141590
  H      -3.433651      3.373951      2.528596
  H      -3.044915      1.768880      2.553509
  N      -5.699941      2.096307      3.844674
  N      -6.549652      2.037897      3.177532
92
Coordinates from ORCA-job orca E -6780.217358910442
  N      -3.243747      0.278462      4.704663
  Mo     -4.120594      2.153742      5.040742
  N      -5.067920      1.884055      6.842052
  C      -4.348792      2.474586      7.978135
  C      -2.876960      2.105576      7.876927
  N      -2.370053      2.233515      6.465757
  C      -1.482229      1.075458      6.145021
  C      -2.349998     -0.131286      5.793984
  C      -1.701559      3.544469      6.213356
  C      -2.724487      4.668821      6.068494
  N      -3.860560      4.165747      5.296396
  H      -1.712220     -0.979527      5.498400
  H      -2.945580     -0.447348      6.667883
  H      -0.875911      1.350652      5.270824
  H      -0.800758      0.856586      6.985393
  H      -3.068097      5.034203      7.050012
  H      -2.264122      5.533231      5.561749
  H      -0.973411      3.774172      7.010769
  H      -1.146043      3.436097      5.272654
  H      -4.748943      2.117965      8.941884
  H      -4.481396      3.568769      7.954599
  H      -2.758186      1.055545      8.174567
  H      -2.256592      2.719284      8.549441
  C      -6.303368      4.254201     -1.507751
  C      -5.517452      3.453186     -0.505632
  O      -5.040890      3.973964      0.475901
  C      -5.330783      1.996079     -0.749042
  C      -5.633732      1.351860     -1.957442
  C      -5.394685     -0.004519     -2.095958
  C      -4.860781     -0.721150     -1.034101
  F      -4.652342     -2.029402     -1.232658
  C      -4.555563     -0.123034      0.202241
  C      -3.965464     -0.852665      1.379998
  O      -3.614169     -2.029354      1.328796
  N      -3.860011     -0.014772      2.492612
  C      -3.305411     -0.477864      3.594764
  C      -4.817820      1.238659      0.298448
  C      -5.963176      9.998412     -1.438867
  C      -6.208560      8.896452     -0.427824
  O      -6.892885      7.886456     -0.728283
  C      -5.606468      9.033110      0.938130
  C      -4.730203     10.081383      1.280790
  C      -4.157140     10.137290      2.551360
  C      -4.453356      9.132382      3.476376
  F      -3.885995      9.209261      4.702954
  C      -5.341994      8.084408      3.184550
  C      -5.698811      6.963283      4.121218
  O      -6.880633      6.616820      4.250126
  N      -4.615080      6.325304      4.722137
  C      -4.727206      5.018947      4.726069
  C      -5.914734      8.064313      1.907919
  C     -13.492302     -0.960835      3.167474
  C     -12.347649     -1.222403      4.132947
  O     -12.205303     -2.361621      4.700815
  C     -11.387895     -0.111805      4.401759
  C     -11.502937      1.140252      3.769361
  C     -10.599053      2.159447      4.042661
  C      -9.580879      1.939921      4.924719
  F      -8.753872      2.972562      5.195835
  C      -9.416669      0.688035      5.573174
  C      -8.300763      0.379226      6.539397
  O      -8.478667     -0.414196      7.497951
  N      -7.091218      0.964614      6.183985
  C      -6.302596      1.403927      7.107329
  C     -10.351044     -0.311696      5.302775
  H      -7.291063      3.793793     -1.688902
  H      -6.427727      5.284289     -1.146495
  H      -5.770394      4.266287     -2.476375
  H      -6.048851      1.904655     -2.799695
  H      -5.615396     -0.530573     -3.025938
  H      -2.857656     -1.487474      3.633950
  H      -4.630296      1.739292      1.240528
  H      -6.307216     10.966120     -1.057263
  H      -4.883736     10.093019     -1.651102
  H      -6.499132      9.766146     -2.363131
  H      -4.487441     10.857493      0.554723
  H      -3.482524     10.942701      2.839009
  H      -5.556018      4.533032      4.190961
  H      -6.605346      7.261993      1.649498
  H     -14.099832     -1.862431      3.082280
  H     -13.114380     -0.682181      2.172407
  H     -14.122288     -0.127564      3.516579
  H     -12.305681      1.332853      3.061855
  H     -10.678885      3.141840      3.576589
  H      -6.626602      1.428026      8.164692
  H     -10.262654     -1.276289      5.803763
  N      -2.974041      2.643449      3.085741
  H      -1.989808      2.909808      3.142621
  H      -3.448604      3.359445      2.527583
  H      -3.054917      1.756945      2.556123
  N      -5.698958      2.072039      3.846617
  N      -6.603250      2.066583      3.096813
92
Coordinates from ORCA-job orca E -6780.221023300574
  N      -3.236437      0.280696      4.701710
  Mo     -4.108685      2.159438      5.039836
  N      -5.064333      1.896176      6.834691
  C      -4.347003      2.483125      7.973620
  C      -2.878460      2.105850      7.877994
  N      -2.367142      2.230331      6.469021
  C      -1.480731      1.070403      6.149419
  C      -2.348963     -0.132327      5.792487
  C      -1.692567      3.535796      6.222707
  C      -2.709044      4.665017      6.077586
  N      -3.844573      4.169099      5.300664
  H      -1.712408     -0.981516      5.497247
  H      -2.947446     -0.448943      6.663042
  H      -0.871669      1.344648      5.277119
  H      -0.804624      0.850230      6.992323
  H      -3.052972      5.031488      7.058130
  H      -2.243203      5.526301      5.573888
  H      -0.968306      3.759501      7.023660
  H      -1.134577      3.424303      5.284339
  H      -4.753039      2.129774      8.934562
  H      -4.471902      3.577213      7.951571
  H      -2.767508      1.056042      8.175002
  H      -2.256673      2.715082      8.552403
  C      -6.309954      4.275987     -1.509298
  C      -5.514555      3.474431     -0.512198
  O      -5.002165      4.013342      0.483453
  C      -5.335091      2.007152     -0.748870
  C      -5.651928      1.356680     -1.953698
  C      -5.411005     -0.009269     -2.088032
  C      -4.863717     -0.728870     -1.023979
  F      -4.655925     -2.043414     -1.217210
  C      -4.548153     -0.123380      0.207349
  C      -3.955596     -0.851616      1.387071
  O      -3.611160     -2.030540      1.337354
  N      -3.849321     -0.014068      2.496644
  C      -3.297737     -0.475862      3.595613
  C      -4.809377      1.246746      0.295995
  C      -5.987432      9.985190     -1.403282
  C      -6.211378      8.880701     -0.409351
  O      -6.874854      7.903891     -0.713683
  C      -5.604302      9.013128      0.944653
  C      -4.731640     10.061836      1.282278
  C      -4.154016     10.119781      2.545761
  C      -4.446279      9.117898      3.466042
  F      -3.877784      9.198536      4.689041
  C      -5.327278      8.070483      3.180038
  C      -5.682673      6.950243      4.119044
  O      -6.839789      6.599136      4.238722
  N      -4.598304      6.332689      4.724488
  C      -4.706787      5.026720      4.729958
  C      -5.903388      8.043803      1.907994
  C     -13.498866     -1.033174      3.194060
  C     -12.366321     -1.234057      4.146929
  O     -12.238201     -2.280280      4.690567
  C     -11.420463     -0.088370      4.382277
  C     -11.528656      1.153115      3.732980
  C     -10.620591      2.179606      3.989660
  C      -9.579134      1.924958      4.901495
  F      -8.744735      2.958689      5.160231
  C      -9.423562      0.712120      5.551357
  C      -8.303365      0.426243      6.510458
  O      -8.472816     -0.336985      7.464669
  N      -7.098920      0.982900      6.165612
  C      -6.305675      1.420432      7.096415
  C     -10.378237     -0.274410      5.285697
  H      -7.303167      3.836010     -1.666043
  H      -6.412626      5.300716     -1.151173
  H      -5.801904      4.281197     -2.491317
  H      -6.074235      1.908085     -2.792912
  H      -5.639278     -0.539143     -3.011499
  H      -2.850713     -1.485570      3.638994
  H      -4.614605      1.746288      1.234857
  H      -6.330351     10.951254     -1.007475
  H      -4.921148     10.099569     -1.627010
  H      -6.527939      9.739916     -2.323721
  H      -4.493304     10.842404      0.559501
  H      -3.478925     10.929822      2.830789
  H      -5.535498      4.542651      4.192424
  H      -6.595728      7.235998      1.656076
  H     -14.099867     -1.969281      3.134633
  H     -13.097276     -0.765723      2.193129
  H     -14.147317     -0.199413      3.528839
  H     -12.331438      1.329679      3.022588
  H     -10.703926      3.169058      3.502318
  H      -6.632800      1.455737      8.149911
  H     -10.286087     -1.243323      5.808522
  N      -2.955238      2.644726      3.086703
  H      -1.968281      2.905013      3.146043
  H      -3.424256      3.364301      2.525579
  H      -3.039352      1.759095      2.556121
  N      -5.689629      2.090686      3.835550
  N      -6.602136      2.064884      3.115401
92
Coordinates from ORCA-job orca E -6780.222666733024
  N      -3.216763      0.288288      4.695199
  Mo     -4.115179      2.157773      5.031524
  N      -5.057064      1.883875      6.835230
  C      -4.337315      2.478778      7.969152
  C      -2.862432      2.119653      7.863432
  N      -2.361661      2.251830      6.450670
  C      -1.461239      1.102920      6.126497
  C      -2.315635     -0.111477      5.779202
  C      -1.705245      3.568187      6.197550
  C      -2.741629      4.683682      6.057972
  N      -3.876485      4.173633      5.288066
  H      -1.669121     -0.952304      5.480268
  H      -2.903389     -0.435038      6.654936
  H      -0.860917      1.384296      5.249461
  H      -0.775064      0.892518      6.965360
  H      -3.085715      5.045192      7.041070
  H      -2.290363      5.552936      5.550161
  H      -0.976702      3.802504      6.994402
  H      -1.150392      3.465746      5.254392
  H      -4.732196      2.118221      8.933846
  H      -4.476703      3.572694      7.948048
  H      -2.735616      1.069428      8.160974
  H      -2.242958      2.736738      8.533642
  C      -6.389619      4.253771     -1.475366
  C      -5.564942      3.453051     -0.492365
  O      -5.059840      4.000710      0.496795
  C      -5.360700      1.981355     -0.731124
  C      -5.676363      1.322772     -1.934562
  C      -5.416118     -0.047024     -2.071447
  C      -4.847716     -0.762946     -1.010673
  F      -4.625676     -2.081434     -1.205477
  C      -4.529654     -0.151494      0.218872
  C      -3.917822     -0.874067      1.393271
  O      -3.558303     -2.054146      1.343053
  N      -3.822237     -0.031879      2.500255
  C      -3.266340     -0.475908      3.596134
  C      -4.813446      1.224360      0.311289
  C      -5.906902      9.998226     -1.431392
  C      -6.164191      8.897284     -0.417947
  O      -6.816347      7.921748     -0.723422
  C      -5.586298      9.029082      0.952423
  C      -4.715944     10.069413      1.306092
  C      -4.160847     10.119859      2.580549
  C      -4.470716      9.118863      3.493770
  F      -3.921012      9.190968      4.725130
  C      -5.353027      8.081338      3.192570
  C      -5.726597      6.961570      4.121164
  O      -6.909528      6.622529      4.245247
  N      -4.641764      6.329888      4.721185
  C      -4.746860      5.023768      4.721546
  C      -5.909035      8.063308      1.912930
  C     -13.528282     -0.930919      3.129835
  C     -12.375353     -1.208438      4.108737
  O     -12.243228     -2.289642      4.660139
  C     -11.409074     -0.117534      4.380708
  C     -11.514701      1.132577      3.737372
  C     -10.601967      2.145904      4.013599
  C      -9.569306      1.906134      4.920871
  F      -8.732059      2.935499      5.193668
  C      -9.407762      0.655383      5.581107
  C      -8.297597      0.366348      6.544540
  O      -8.474376     -0.389081      7.489662
  N      -7.092163      0.947626      6.184082
  C      -6.295862      1.396106      7.107353
  C     -10.356211     -0.338175      5.308349
  H      -7.374924      3.788693     -1.627733
  H      -6.514773      5.287396     -1.114568
  H      -5.890407      4.273360     -2.451159
  H      -6.115555      1.869674     -2.771830
  H      -5.646529     -0.582588     -2.994296
  H      -2.802182     -1.478144      3.645443
  H      -4.617251      1.729316      1.250469
  H      -6.261405     10.975375     -1.055084
  H      -4.826732     10.097771     -1.629931
  H      -6.424513      9.757157     -2.368868
  H      -4.459890     10.847256      0.585182
  H      -3.487489     10.921883      2.878352
  H      -5.572092      4.534170      4.188016
  H      -6.597558      7.263353      1.646636
  H     -14.134268     -1.813470      3.051416
  H     -13.175115     -0.668853      2.132112
  H     -14.136636     -0.090058      3.469606
  H     -12.320046      1.322559      3.016108
  H     -10.665107      3.100377      3.555944
  H      -6.616015      1.421004      8.166988
  H     -10.280029     -1.282162      5.806540
  N      -2.971176      2.660937      3.073816
  H      -1.987111      2.932832      3.130053
  H      -3.451320      3.378153      2.517112
  H      -3.046408      1.776431      2.542231
  N      -5.700521      2.075625      3.840472
  N      -6.559797      2.009637      3.151547
92
Coordinates from ORCA-job orca E -6780.222887630619
  N      -3.223513      0.282614      4.689319
  Mo     -4.118205      2.151955      5.031228
  N      -5.069038      1.870224      6.828005
  C      -4.355590      2.458590      7.968552
  C      -2.882105      2.100101      7.867953
  N      -2.373969      2.239912      6.459416
  C      -1.473863      1.091750      6.134755
  C      -2.327232     -0.121947      5.776401
  C      -1.717621      3.558174      6.216323
  C      -2.750526      4.674178      6.074456
  N      -3.880283      4.165273      5.297480
  H      -1.679900     -0.961779      5.476538
  H      -2.919706     -0.449286      6.647732
  H      -0.868807      1.376245      5.262953
  H      -0.792958      0.876856      6.975438
  H      -3.099477      5.032361      7.056686
  H      -2.297432      5.545252      5.572725
  H      -0.995217      3.790005      7.017015
  H      -1.158123      3.459242      5.277383
  H      -4.755305      2.094112      8.929033
  H      -4.495168      3.552257      7.952001
  H      -2.755738      1.048584      8.158691
  H      -2.268328      2.713952      8.545223
  C      -6.305093      4.259423     -1.507492
  C      -5.501189      3.461755     -0.506420
  O      -5.000552      3.997087      0.477617
  C      -5.320723      2.000080     -0.744112
  C      -5.634871      1.356688     -1.948275
  C      -5.398040     -0.001487     -2.087259
  C      -4.854053     -0.721818     -1.028091
  F      -4.650466     -2.030055     -1.227206
  C      -4.538851     -0.126381      0.204627
  C      -3.944033     -0.858556      1.377562
  O      -3.600002     -2.038490      1.326303
  N      -3.837246     -0.022496      2.488790
  C      -3.275737     -0.475938      3.582789
  C      -4.799216      1.238828      0.301437
  C      -5.934886      9.993514     -1.431770
  C      -6.193474      8.891713     -0.426197
  O      -6.881597      7.898624     -0.723590
  C      -5.596936      9.021925      0.938455
  C      -4.713868     10.060281      1.286627
  C      -4.149285     10.110415      2.558066
  C      -4.460824      9.110088      3.475754
  F      -3.902053      9.181432      4.703666
  C      -5.354354      8.072756      3.177599
  C      -5.724682      6.956457      4.109554
  O      -6.912479      6.614724      4.234421
  N      -4.644837      6.319512      4.715372
  C      -4.746993      5.015071      4.723856
  C      -5.919583      8.057367      1.901442
  C     -13.507116     -0.987509      3.205607
  C     -12.370931     -1.198093      4.146130
  O     -12.223887     -2.332094      4.714774
  C     -11.414656     -0.078649      4.401119
  C     -11.533347      1.169136      3.767962
  C     -10.623594      2.169039      4.039048
  C      -9.589801      1.934799      4.922268
  F      -8.750363      2.933622      5.197127
  C      -9.425364      0.705244      5.562218
  C      -8.299136      0.388796      6.523574
  O      -8.463290     -0.386325      7.477571
  N      -7.095979      0.958203      6.163517
  C      -6.304757      1.390954      7.090207
  C     -10.365598     -0.282412      5.299124
  H      -7.296725      3.803097     -1.666537
  H      -6.416638      5.288681     -1.152869
  H      -5.798317      4.267146     -2.487743
  H      -6.056342      1.910226     -2.787375
  H      -5.627566     -0.525594     -3.013911
  H      -2.815359     -1.479854      3.623196
  H      -4.605836      1.734589      1.241879
  H      -6.269263     10.964140     -1.047197
  H      -4.852188     10.081416     -1.641480
  H      -6.470461      9.766899     -2.355546
  H      -4.459777     10.834672      0.564873
  H      -3.469536     10.908764      2.851920
  H      -5.571094      4.525737      4.187544
  H      -6.615926      7.262190      1.638614
  H     -14.110891     -1.918706      3.135657
  H     -13.097438     -0.704194      2.223110
  H     -14.162749     -0.170122      3.549954
  H     -12.347905      1.370365      3.058189
  H     -10.710833      3.169757      3.563033
  H      -6.630299      1.415687      8.146494
  H     -10.267908     -1.263477      5.811212
  N      -2.965652      2.657561      3.085199
  H      -1.983702      2.925691      3.149517
  H      -3.437784      3.374645      2.528710
  H      -3.040042      1.773871      2.550990
  N      -5.692876      2.067788      3.832342
  N      -6.565461      2.037675      3.125296
92
Coordinates from ORCA-job orca E -6780.222997637636
  N      -3.231141      0.280347      4.704532
  Mo     -4.124740      2.150215      5.041127
  N      -5.066459      1.879689      6.845337
  C      -4.344142      2.471809      7.979471
  C      -2.869944      2.109727      7.872571
  N      -2.369004      2.241362      6.458650
  C      -1.470261      1.092233      6.135257
  C      -2.327379     -0.122036      5.787484
  C      -1.709670      3.555774      6.204367
  C      -2.739963      4.672732      6.061996
  N      -3.878660      4.165966      5.293061
  H      -1.682341     -0.962918      5.486778
  H      -2.914223     -0.446357      6.664240
  H      -0.870050      1.373512      5.258097
  H      -0.783672      0.881132      6.974193
  H      -3.080917      5.037047      7.044520
  H      -2.286334      5.538366      5.553000
  H      -0.980816      3.789666      7.001315
  H      -1.155518      3.450383      5.261819
  H      -4.738658      2.111314      8.944403
  H      -4.481080      3.564929      7.959336
  H      -2.746167      1.060479      8.169353
  H      -2.247904      2.724524      8.543348
  C      -6.328035      4.270129     -1.480325
  C      -5.545714      3.466570     -0.487784
  O      -5.070354      3.991832      0.507183
  C      -5.346788      2.005817     -0.737142
  C      -5.641230      1.360337     -1.951724
  C      -5.383824     -0.000327     -2.094460
  C      -4.842655     -0.719601     -1.029785
  F      -4.613154     -2.031545     -1.233304
  C      -4.548538     -0.118940      0.210810
  C      -3.958408     -0.850638      1.390638
  O      -3.605771     -2.029033      1.334781
  N      -3.857915     -0.018513      2.503590
  C      -3.292811     -0.476655      3.597960
  C      -4.825985      1.246624      0.307840
  C      -5.946654     10.003427     -1.427553
  C      -6.190754      8.900354     -0.428789
  O      -6.880915      7.913402     -0.728206
  C      -5.581171      9.028988      0.929374
  C      -4.693297     10.069181      1.269762
  C      -4.119189     10.120818      2.538472
  C      -4.428690      9.120748      3.462034
  F      -3.861988      9.194367      4.688835
  C      -5.324598      8.080999      3.171116
  C      -5.694668      6.963476      4.108006
  O      -6.857991      6.623986      4.222562
  N      -4.618721      6.330033      4.714462
  C      -4.740604      5.024447      4.721894
  C      -5.896668      8.062720      1.894927
  C     -13.524159     -0.990979      3.151287
  C     -12.374512     -1.266466      4.141322
  O     -12.249359     -2.346315      4.694589
  C     -11.413926     -0.133249      4.401273
  C     -11.514484      1.103791      3.763846
  C     -10.607875      2.148210      4.029615
  C      -9.575498      1.906399      4.942520
  F      -8.740597      2.959208      5.213382
  C      -9.424731      0.678048      5.588856
  C      -8.305506      0.384053      6.554820
  O      -8.470284     -0.393125      7.503022
  N      -7.101183      0.959144      6.196526
  C      -6.304050      1.403447      7.116491
  C     -10.377512     -0.314412      5.309316
  H      -7.310466      3.816392     -1.663761
  H      -6.454003      5.292592     -1.108742
  H      -5.796707      4.290066     -2.449077
  H      -6.060275      1.913155     -2.792861
  H      -5.593791     -0.527940     -3.027116
  H      -2.831754     -1.480614      3.634816
  H      -4.646322      1.743765      1.254742
  H      -6.277789     10.972501     -1.033949
  H      -4.876152     10.099940     -1.648491
  H      -6.489927      9.770175     -2.347905
  H      -4.443240     10.845319      0.545759
  H      -3.434741     10.922204      2.825754
  H      -5.575058      4.544578      4.188519
  H      -6.598062      7.264108      1.639036
  H     -14.132231     -1.890582      3.068275
  H     -13.173707     -0.724021      2.135204
  H     -14.131307     -0.138262      3.500594
  H     -12.303417      1.264678      3.062017
  H     -10.686173      3.150453      3.544805
  H      -6.622273      1.435563      8.174320
  H     -10.296711     -1.272156      5.816173
  N      -2.984289      2.644529      3.079847
  H      -1.996404      2.909878      3.133530
  H      -3.461466      3.362251      2.521232
  H      -3.066497      1.759131      2.548814
  N      -5.718428      2.074574      3.851069
  N      -6.619416      2.061578      3.115252
92
Coordinates from ORCA-job orca E -6780.222922479255
  N      -3.216972      0.282197      4.695880
  Mo     -4.119186      2.148067      5.030701
  N      -5.070018      1.873917      6.826414
  C      -4.355944      2.466021      7.964755
  C      -2.883026      2.108365      7.864020
  N      -2.375529      2.244844      6.455691
  C      -1.469382      1.101003      6.133659
  C      -2.316348     -0.116186      5.780323
  C      -1.724047      3.561928      6.210575
  C      -2.760223      4.673783      6.067542
  N      -3.890143      4.162441      5.291852
  H      -1.665760     -0.952941      5.480362
  H      -2.904406     -0.444401      6.653195
  H      -0.866714      1.385236      5.260575
  H      -0.787363      0.892955      6.974422
  H      -3.109544      5.033646      7.048955
  H      -2.309451      5.544093      5.564418
  H      -1.003684      3.797137      7.011059
  H      -1.163571      3.461599      5.272617
  H      -4.754207      2.103444      8.925211
  H      -4.495450      3.558824      7.947758
  H      -2.758041      1.058790      8.157151
  H      -2.269053      2.723722      8.539319
  C      -6.368436      4.268986     -1.479105
  C      -5.547747      3.465217     -0.490596
  O      -5.035194      4.002268      0.507718
  C      -5.347116      1.998706     -0.735656
  C      -5.653115      1.349383     -1.944174
  C      -5.391306     -0.016269     -2.088164
  C      -4.833936     -0.736531     -1.029423
  F      -4.606698     -2.050479     -1.231196
  C      -4.528839     -0.133286      0.206328
  C      -3.928425     -0.861390      1.380825
  O      -3.575637     -2.039834      1.329202
  N      -3.834670     -0.023816      2.494139
  C      -3.269576     -0.475605      3.590260
  C      -4.811310      1.236839      0.305362
  C      -5.904731     10.012665     -1.436465
  C      -6.155444      8.910339     -0.428410
  O      -6.813817      7.937588     -0.738268
  C      -5.566779      9.037080      0.939389
  C      -4.687300     10.074151      1.288898
  C      -4.123390     10.121942      2.561293
  C      -4.434885      9.121239      3.478182
  F      -3.878732      9.192175      4.708935
  C      -5.326531      8.085876      3.181364
  C      -5.706580      6.966436      4.113588
  O      -6.886405      6.641906      4.242036
  N      -4.630547      6.325137      4.718472
  C      -4.752096      5.018537      4.717596
  C      -5.889837      8.070743      1.902517
  C     -13.517885     -1.013552      3.219740
  C     -12.374161     -1.231301      4.164291
  O     -12.234303     -2.289805      4.706128
  C     -11.424740     -0.112766      4.403781
  C     -11.547006      1.150034      3.747443
  C     -10.635613      2.157760      4.005933
  C      -9.593778      1.908725      4.902241
  F      -8.761344      2.940155      5.156158
  C      -9.422934      0.662218      5.564796
  C      -8.309411      0.384562      6.507058
  O      -8.490373     -0.371433      7.457081
  N      -7.102056      0.956871      6.156996
  C      -6.311618      1.399251      7.087357
  C     -10.367004     -0.331668      5.313992
  H      -7.358372      3.810337     -1.631527
  H      -6.487823      5.297573     -1.118690
  H      -5.865582      4.288668     -2.460509
  H      -6.083933      1.900998     -2.780397
  H      -5.611607     -0.544882     -3.015871
  H      -2.801276     -1.475719      3.629021
  H      -4.624410      1.736165      1.247617
  H      -6.255483     10.987753     -1.053201
  H      -4.830755     10.113787     -1.640702
  H      -6.429178      9.773308     -2.372590
  H      -4.431373     10.851945      0.566505
  H      -3.443214     10.922250      2.855446
  H      -5.581024      4.535470      4.179516
  H      -6.586823      7.273089      1.640478
  H     -14.118116     -1.930705      3.159761
  H     -13.126162     -0.746595      2.228484
  H     -14.165160     -0.188521      3.553415
  H     -12.358285      1.343340      3.036829
  H     -10.704830      3.092271      3.553166
  H      -6.638670      1.426658      8.142523
  H     -10.274840     -1.286044      5.823214
  N      -2.970763      2.651987      3.079263
  H      -1.987342      2.920016      3.142051
  H      -3.444503      3.371303      2.522036
  H      -3.044851      1.768073      2.545408
  N      -5.699588      2.066896      3.833194
  N      -6.587083      2.017548      3.115613
92
Coordinates from ORCA-job orca E -6780.220297108503
  N      -3.200928      0.294555      4.683780
  Mo     -4.122317      2.154043      5.030960
  N      -5.058344      1.860933      6.835802
  C      -4.339337      2.454188      7.971834
  C      -2.860883      2.111747      7.857943
  N      -2.364958      2.261010      6.444956
  C      -1.449811      1.125977      6.112172
  C      -2.288181     -0.098328      5.760520
  C      -1.726012      3.588178      6.198650
  C      -2.776845      4.691013      6.065328
  N      -3.907420      4.171238      5.295099
  H      -1.631208     -0.928244      5.453108
  H      -2.867155     -0.435888      6.637000
  H      -0.855085      1.419979      5.235492
  H      -0.758789      0.920110      6.948041
  H      -3.124055      5.042859      7.051164
  H      -2.338990      5.569670      5.560885
  H      -0.999950      3.827291      6.996097
  H      -1.170405      3.498412      5.254649
  H      -4.727103      2.081071      8.935214
  H      -4.490893      3.547281      7.959594
  H      -2.720029      1.059944      8.146795
  H      -2.246959      2.730331      8.531686
  C      -6.344075      4.258493     -1.492150
  C      -5.531171      3.464326     -0.495251
  O      -5.020219      4.018124      0.490702
  C      -5.350519      1.994416     -0.727556
  C      -5.675999      1.346056     -1.928180
  C      -5.437070     -0.017303     -2.064579
  C      -4.876585     -0.738567     -1.006083
  F      -4.675285     -2.048637     -1.201079
  C      -4.549184     -0.139503      0.221415
  C      -3.940670     -0.867726      1.393219
  O      -3.597686     -2.048764      1.344870
  N      -3.829782     -0.028309      2.499450
  C      -3.250626     -0.467537      3.583755
  C      -4.814812      1.231490      0.315648
  C      -5.874536      9.985975     -1.430404
  C      -6.151168      8.891180     -0.423212
  O      -6.824304      7.924839     -0.726911
  C      -5.572862      9.016573      0.944821
  C      -4.687369     10.043155      1.298667
  C      -4.135490     10.089926      2.571384
  C      -4.463159      9.098580      3.482700
  F      -3.915645      9.166588      4.711789
  C      -5.360354      8.074562      3.180953
  C      -5.748105      6.966494      4.111068
  O      -6.946230      6.637157      4.233990
  N      -4.672555      6.322253      4.716162
  C      -4.776053      5.019096      4.724487
  C      -5.913744      8.060841      1.903742
  C     -13.521960     -0.962858      3.149501
  C     -12.379989     -1.208918      4.117975
  O     -12.250384     -2.309226      4.677825
  C     -11.414804     -0.114573      4.395342
  C     -11.523818      1.119835      3.762240
  C     -10.615714      2.126399      4.038007
  C      -9.590019      1.908925      4.926302
  F      -8.754292      2.912222      5.199273
  C      -9.422648      0.675827      5.579266
  C      -8.296336      0.364939      6.554752
  O      -8.456554     -0.395659      7.510496
  N      -7.094806      0.931303      6.184758
  C      -6.296097      1.372978      7.107875
  C     -10.366843     -0.313786      5.309022
  H      -7.329210      3.799735     -1.646679
  H      -6.455626      5.291971     -1.141272
  H      -5.851998      4.263519     -2.465788
  H      -6.107946      1.898100     -2.764810
  H      -5.676970     -0.543031     -2.986045
  H      -2.772469     -1.463794      3.624576
  H      -4.613420      1.724601      1.254267
  H      -6.208724     10.964809     -1.053972
  H      -4.788967     10.066585     -1.628004
  H      -6.398765      9.756689     -2.362360
  H      -4.418125     10.812682      0.578290
  H      -3.451222     10.880783      2.870123
  H      -5.600781      4.528576      4.193385
  H      -6.613624      7.273143      1.636538
  H     -14.131568     -1.870498      3.068647
  H     -13.149377     -0.694233      2.153154
  H     -14.137997     -0.127554      3.494488
  H     -12.345145      1.330170      3.030374
  H     -10.705179      3.141083      3.549594
  H      -6.616840      1.396753      8.167286
  H     -10.279933     -1.271665      5.813945
  N      -2.980424      2.676059      3.078710
  H      -1.999019      2.949318      3.139593
  H      -3.460210      3.393012      2.525391
  H      -3.051133      1.794270      2.542282
  N      -5.710054      2.067640      3.843238
  N      -6.560509      2.007226      3.166376
92
Coordinates from ORCA-job orca E -6780.223833575204
  N      -3.222798      0.278313      4.690385
  Mo     -4.135363      2.140994      5.026842
  N      -5.079289      1.857703      6.828352
  C      -4.363774      2.450434      7.965959
  C      -2.887176      2.101465      7.859964
  N      -2.383889      2.245327      6.448800
  C      -1.473074      1.105610      6.124722
  C      -2.316537     -0.117711      5.772448
  C      -1.738618      3.568680      6.202653
  C      -2.779839      4.675691      6.060939
  N      -3.911360      4.161196      5.286248
  H      -1.661850     -0.950514      5.469075
  H      -2.900745     -0.451495      6.647627
  H      -0.872824      1.394913      5.250205
  H      -0.786793      0.899641      6.964720
  H      -3.127801      5.032685      7.043779
  H      -2.333499      5.548716      5.557127
  H      -1.015752      3.807273      7.002686
  H      -1.179356      3.473898      5.262483
  H      -4.755878      2.081678      8.928817
  H      -4.510450      3.542678      7.951169
  H      -2.754654      1.051055      8.150825
  H      -2.273146      2.717927      8.535757
  C      -6.329579      4.284847     -1.474450
  C      -5.532222      3.475460     -0.483642
  O      -5.079279      3.993100      0.511908
  C      -5.315160      2.018468     -0.742207
  C      -5.592696      1.380208     -1.963749
  C      -5.323628      0.023670     -2.116769
  C      -4.790453     -0.699676     -1.053759
  F      -4.548035     -2.007867     -1.270651
  C      -4.513941     -0.108435      0.195880
  C      -3.932292     -0.847978      1.372293
  O      -3.579532     -2.028641      1.312600
  N      -3.839813     -0.021568      2.490014
  C      -3.272151     -0.476980      3.580540
  C      -4.799893      1.255479      0.303340
  C      -5.858402     10.043705     -1.459178
  C      -6.137172      8.932373     -0.464284
  O      -6.837180      7.947772     -0.774206
  C      -5.550534      9.044231      0.907596
  C      -4.661242     10.073873      1.269563
  C      -4.112494     10.111026      2.551476
  C      -4.446982      9.106498      3.466193
  F      -3.902767      9.165219      4.704571
  C      -5.342282      8.076112      3.151737
  C      -5.726326      6.954380      4.076176
  O      -6.893811      6.617388      4.176570
  N      -4.656638      6.319470      4.692251
  C      -4.771922      5.015589      4.706953
  C      -5.890657      8.073393      1.864029
  C     -13.566361     -1.033020      3.257141
  C     -12.410058     -1.264524      4.201459
  O     -12.259608     -2.381892      4.771934
  C     -11.453457     -0.121989      4.436097
  C     -11.566977      1.126289      3.798194
  C     -10.650110      2.147040      4.064188
  C      -9.600923      1.890414      4.967383
  F      -8.750588      2.912080      5.245538
  C      -9.447153      0.670339      5.601485
  C      -8.315730      0.359835      6.553547
  O      -8.468749     -0.423365      7.495475
  N      -7.115291      0.941718      6.182713
  C      -6.316487      1.385495      7.097906
  C     -10.399178     -0.320143      5.335331
  H      -7.315013      3.811373     -1.662754
  H      -6.476590      5.308502     -1.095501
  H      -5.788548      4.324207     -2.446720
  H      -6.008467      1.936161     -2.804341
  H      -5.518982     -0.498472     -3.057334
  H      -2.800004     -1.475443      3.612661
  H      -4.633238      1.749347      1.255879
  H      -6.190564     11.014388     -1.068584
  H      -4.772912     10.123928     -1.658028
  H      -6.387104      9.831268     -2.390499
  H      -4.391891     10.852224      0.552280
  H      -3.429003     10.902941      2.856033
  H      -5.602647      4.533757      4.172265
  H      -6.589904      7.283712      1.589332
  H     -14.163665     -1.944117      3.200252
  H     -13.193981     -0.760742      2.260057
  H     -14.211759     -0.202863      3.605339
  H     -12.365650      1.291830      3.107511
  H     -10.722055      3.129355      3.597461
  H      -6.632673      1.417638      8.156783
  H     -10.306127     -1.301232      5.849143
  N      -2.990712      2.649067      3.073687
  H      -2.005313      2.918196      3.132972
  H      -3.467899      3.365526      2.515746
  H      -3.065970      1.765035      2.539830
  N      -5.720692      2.056221      3.834087
  N      -6.586839      2.047148      3.095824
92
Coordinates from ORCA-job orca E -6780.222863584911
  N      -3.219139      0.288453      4.697097
  Mo     -4.123318      2.150848      5.037444
  N      -5.075455      1.867838      6.830571
  C      -4.362612      2.456055      7.972507
  C      -2.889220      2.102755      7.869185
  N      -2.381029      2.246817      6.461891
  C      -1.470419      1.108560      6.136221
  C      -2.313214     -0.110502      5.778318
  C      -1.733379      3.566680      6.222803
  C      -2.769845      4.675251      6.081321
  N      -3.899442      4.164129      5.303200
  H      -1.660524     -0.943535      5.473447
  H      -2.898091     -0.444406      6.651452
  H      -0.868871      1.397909      5.264455
  H      -0.787887      0.900498      6.976881
  H      -3.119680      5.032227      7.063266
  H      -2.321071      5.547289      5.581014
  H      -1.015369      3.801835      7.025532
  H      -1.171483      3.470423      5.285689
  H      -4.759274      2.086251      8.930828
  H      -4.505946      3.548291      7.962587
  H      -2.762717      1.052390      8.156051
  H      -2.276694      2.715584      8.548603
  C      -6.305357      4.274981     -1.504974
  C      -5.521685      3.479527     -0.504170
  O      -4.987526      4.015379      0.494783
  C      -5.346135      2.016286     -0.744744
  C      -5.652787      1.371810     -1.954554
  C      -5.401012      0.010685     -2.096325
  C      -4.853971     -0.710120     -1.034259
  F      -4.630279     -2.020061     -1.234272
  C      -4.552364     -0.111546      0.203734
  C      -3.960640     -0.842633      1.382099
  O      -3.619622     -2.021220      1.333017
  N      -3.856881     -0.007482      2.496681
  C      -3.279467     -0.464413      3.588715
  C      -4.823919      1.253268      0.300471
  C      -5.952665      9.976289     -1.412411
  C      -6.187051      8.888718     -0.407382
  O      -6.878821      7.905884     -0.696773
  C      -5.558452      9.027458      0.938621
  C      -4.653285     10.060196      1.262857
  C      -4.060210     10.116057      2.518822
  C      -4.369177      9.128431      3.445919
  F      -3.787587      9.208065      4.662168
  C      -5.286786      8.097907      3.173386
  C      -5.676524      6.994153      4.119534
  O      -6.867802      6.684217      4.257691
  N      -4.611603      6.333663      4.725089
  C      -4.752819      5.028060      4.724600
  C      -5.875183      8.075210      1.909490
  C     -13.526015     -1.025300      3.217916
  C     -12.372661     -1.266860      4.176945
  O     -12.227030     -2.338232      4.725224
  C     -11.420111     -0.153898      4.420374
  C     -11.545991      1.090216      3.771264
  C     -10.646495      2.122712      4.015046
  C      -9.609292      1.898464      4.897840
  F      -8.793560      2.961073      5.132752
  C      -9.428808      0.653293      5.563013
  C      -8.308139      0.383557      6.503360
  O      -8.480387     -0.383038      7.460404
  N      -7.104331      0.955191      6.157359
  C      -6.317031      1.397000      7.087753
  C     -10.368838     -0.345035      5.314638
  H      -7.290598      3.846689     -1.664129
  H      -6.393653      5.292911     -1.149128
  H      -5.805307      4.270815     -2.483667
  H      -6.072813      1.925627     -2.795295
  H      -5.618809     -0.514374     -3.026678
  H      -2.809469     -1.464282      3.619642
  H      -4.638068      1.747339      1.244218
  H      -6.275301     10.948180     -1.023244
  H      -4.892318     10.072264     -1.643953
  H      -6.505223      9.730388     -2.326156
  H      -4.403023     10.826555      0.534889
  H      -3.361129     10.912208      2.793423
  H      -5.587655      4.553401      4.185136
  H      -6.593966      7.283734      1.668491
  H     -14.127349     -1.938129      3.150531
  H     -13.153994     -0.757127      2.210775
  H     -14.158938     -0.190307      3.559932
  H     -12.360727      1.278484      3.063889
  H     -10.741054      3.109917      3.530208
  H      -6.645951      1.423910      8.140974
  H     -10.275742     -1.279705      5.814811
  N      -2.978008      2.660736      3.087754
  H      -1.993568      2.925389      3.152012
  H      -3.448903      3.382607      2.532806
  H      -3.054560      1.778178      2.551015
  N      -5.707022      2.077178      3.842014
  N      -6.624294      2.052372      3.121813
92
Coordinates from ORCA-job orca E -6780.224333700892
  N      -3.203761      0.290462      4.689026
  Mo     -4.133594      2.146760      5.032024
  N      -5.060591      1.858343      6.842996
  C      -4.334484      2.455811      7.973024
  C      -2.854842      2.115827      7.850822
  N      -2.366237      2.264585      6.433605
  C      -1.445588      1.133861      6.099478
  C      -2.279843     -0.095543      5.758750
  C      -1.734055      3.593108      6.181253
  C      -2.792580      4.691001      6.052783
  N      -3.927143      4.167950      5.289049
  H      -1.620476     -0.921972      5.448080
  H      -2.849446     -0.434206      6.640685
  H      -0.857310      1.428188      5.217877
  H      -0.747906      0.934851      6.932318
  H      -3.136309      5.042498      7.040461
  H      -2.361346      5.570813      5.544433
  H      -1.004177      3.835542      6.975543
  H      -1.181688      3.505209      5.233847
  H      -4.714492      2.083129      8.939801
  H      -4.488102      3.548036      7.960326
  H      -2.712197      1.065267      8.141672
  H      -2.237045      2.735726      8.520379
  C      -6.408124      4.275452     -1.444215
  C      -5.584847      3.469013     -0.462569
  O      -5.105506      4.007867      0.534188
  C      -5.381530      2.002045     -0.712700
  C      -5.691689      1.356859     -1.921744
  C      -5.435904     -0.008078     -2.067424
  C      -4.875249     -0.732856     -1.011168
  F      -4.655821     -2.044631     -1.213124
  C      -4.562649     -0.134722      0.222393
  C      -3.956170     -0.865067      1.394874
  O      -3.609854     -2.045507      1.342228
  N      -3.850849     -0.027585      2.504293
  C      -3.260240     -0.469184      3.587178
  C      -4.843667      1.236033      0.324213
  C      -5.759985     10.037139     -1.483606
  C      -6.063362      8.933914     -0.466214
  O      -6.717647      7.974550     -0.791207
  C      -5.521708      9.048248      0.925368
  C      -4.651015     10.073763      1.301839
  C      -4.127365     10.112013      2.593436
  C      -4.467142      9.112861      3.500963
  F      -3.945564      9.173792      4.748103
  C      -5.349979      8.088423      3.177463
  C      -5.745908      6.968652      4.096751
  O      -6.930563      6.649068      4.206809
  N      -4.675458      6.324998      4.709447
  C      -4.793127      5.020215      4.717302
  C      -5.877679      8.083446      1.881666
  C     -13.514180     -1.043437      3.164549
  C     -12.380102     -1.267867      4.146118
  O     -12.258182     -2.320707      4.698144
  C     -11.424835     -0.147143      4.409256
  C     -11.536012      1.089257      3.758988
  C     -10.629927      2.107771      4.027129
  C      -9.599644      1.887489      4.930674
  F      -8.760765      2.890329      5.203011
  C      -9.431467      0.654173      5.598756
  C      -8.310557      0.362762      6.573890
  O      -8.477858     -0.393600      7.529707
  N      -7.104315      0.932125      6.201211
  C      -6.302383      1.379304      7.121165
  C     -10.378322     -0.339448      5.330848
  H      -7.389052      3.798023     -1.613169
  H      -6.551301      5.311982     -1.079894
  H      -5.895232      4.306382     -2.408136
  H      -6.126001      1.911690     -2.754559
  H      -5.663525     -0.532093     -2.993108
  H      -2.774370     -1.461642      3.619816
  H      -4.653227      1.727900      1.268041
  H      -6.118322     11.026084     -1.118757
  H      -4.668052     10.114212     -1.653173
  H      -6.253271      9.809123     -2.441933
  H      -4.369311     10.850008      0.584054
  H      -3.454276     10.903478      2.908854
  H      -5.623974      4.535590      4.190074
  H      -6.564355      7.293525      1.596034
  H     -14.124413     -1.965388      3.085360
  H     -13.133682     -0.783459      2.161743
  H     -14.130056     -0.208819      3.493819
  H     -12.343945      1.269388      3.035084
  H     -10.706954      3.073388      3.551510
  H      -6.619243      1.409009      8.182142
  H     -10.282316     -1.313832      5.857842
  N      -3.001817      2.667989      3.069424
  H      -2.017723      2.940724      3.124885
  H      -3.486293      3.386669      2.515552
  H      -3.073471      1.785954      2.533205
  N      -5.727310      2.064255      3.847688
  N      -6.608561      2.007390      3.145528
92
Coordinates from ORCA-job orca E -6780.221978318771
  N      -3.202863      0.284272      4.677640
  Mo     -4.134232      2.138394      5.017592
  N      -5.086557      1.840642      6.810507
  C      -4.381268      2.432825      7.954353
  C      -2.903983      2.096678      7.853882
  N      -2.394867      2.252421      6.448870
  C      -1.471317      1.123986      6.124023
  C      -2.297847     -0.106391      5.760309
  C      -1.762779      3.582642      6.214531
  C      -2.811838      4.679401      6.070201
  N      -3.933423      4.157687      5.286660
  H      -1.632815     -0.930277      5.454885
  H      -2.881988     -0.451422      6.630137
  H      -0.869565      1.422765      5.254979
  H      -0.788976      0.922335      6.966049
  H      -3.169071      5.029279      7.051580
  H      -2.371664      5.558592      5.573609
  H      -1.049875      3.825439      7.019632
  H      -1.196393      3.496422      5.279559
  H      -4.774934      2.055735      8.911922
  H      -4.536598      3.523966      7.945926
  H      -2.763485      1.045562      8.137731
  H      -2.300494      2.714638      8.536526
  C      -6.309685      4.291142     -1.488467
  C      -5.496797      3.485321     -0.489162
  O      -5.020437      4.012112      0.510409
  C      -5.283977      2.026859     -0.742702
  C      -5.564049      1.393855     -1.962294
  C      -5.299511      0.039466     -2.117145
  C      -4.765725     -0.688161     -1.056788
  F      -4.531747     -1.991127     -1.276512
  C      -4.486999     -0.104537      0.192632
  C      -3.906026     -0.847703      1.365535
  O      -3.559171     -2.030350      1.306161
  N      -3.813759     -0.023472      2.483918
  C      -3.240305     -0.470998      3.568701
  C      -4.770946      1.259124      0.302871
  C      -5.882054     10.028826     -1.427890
  C      -6.153997      8.922160     -0.453429
  O      -6.866585      7.955503     -0.758991
  C      -5.547636      9.026245      0.902686
  C      -4.636259     10.043210      1.254138
  C      -4.073475     10.076551      2.524817
  C      -4.419059      9.081151      3.438761
  F      -3.863215      9.136101      4.667644
  C      -5.336323      8.064125      3.134742
  C      -5.735599      6.955034      4.064898
  O      -6.908775      6.629830      4.171135
  N      -4.673868      6.312557      4.682095
  C      -4.788569      5.010936      4.698713
  C      -5.896448      8.063904      1.857636
  C     -13.599105     -1.011596      3.302818
  C     -12.431724     -1.253183      4.228492
  O     -12.273559     -2.378397      4.793289
  C     -11.470326     -0.125613      4.457204
  C     -11.594604      1.133516      3.818524
  C     -10.675498      2.140979      4.076036
  C      -9.619015      1.884663      4.961394
  F      -8.768844      2.901226      5.229255
  C      -9.456754      0.663640      5.591829
  C      -8.316715      0.349763      6.530092
  O      -8.459847     -0.423697      7.471648
  N      -7.122619      0.924797      6.155922
  C      -6.324510      1.365375      7.074553
  C     -10.405749     -0.329225      5.342840
  H      -7.302454      3.812663     -1.662028
  H      -6.449278      5.316242     -1.118710
  H      -5.786976      4.328668     -2.472995
  H      -5.978751      1.951974     -2.800812
  H      -5.498960     -0.476427     -3.056860
  H      -2.755629     -1.463463      3.600773
  H      -4.605017      1.746929      1.254884
  H      -6.191123     10.990033     -1.023187
  H      -4.803034     10.107814     -1.639481
  H      -6.430262      9.824587     -2.343713
  H      -4.360170     10.815471      0.536795
  H      -3.371897     10.858979      2.822227
  H      -5.615366      4.528686      4.158739
  H      -6.615723      7.284867      1.592545
  H     -14.193512     -1.908273      3.252487
  H     -13.244088     -0.739438      2.308374
  H     -14.241045     -0.179409      3.662925
  H     -12.411769      1.320664      3.126642
  H     -10.750272      3.113299      3.619131
  H      -6.644953      1.395808      8.131539
  H     -10.311040     -1.299929      5.846832
  N      -2.977686      2.662966      3.079662
  H      -1.997061      2.934973      3.150655
  H      -3.449070      3.378419      2.522502
  H      -3.044469      1.781005      2.543259
  N      -5.711167      2.048803      3.817711
  N      -6.552946      2.023094      3.115141
92
Coordinates from ORCA-job orca E -6780.223268848495
  N      -3.208280      0.294735      4.679945
  Mo     -4.145450      2.145356      5.025605
  N      -5.080067      1.845594      6.830516
  C      -4.362757      2.439651      7.967660
  C      -2.881773      2.107526      7.849794
  N      -2.386644      2.264222      6.436235
  C      -1.458204      1.140711      6.102204
  C      -2.284541     -0.092782      5.751167
  C      -1.758957      3.597204      6.192138
  C      -2.815390      4.691414      6.060723
  N      -3.946444      4.167455      5.290208
  H      -1.619978     -0.914432      5.437477
  H      -2.855619     -0.439431      6.630508
  H      -0.867317      1.442738      5.224629
  H      -0.763571      0.942053      6.937972
  H      -3.162975      5.040470      7.047067
  H      -2.383199      5.572370      5.556877
  H      -1.035262      3.840640      6.990926
  H      -1.202010      3.514009      5.248585
  H      -4.744491      2.058387      8.930451
  H      -4.522815      3.531039      7.962362
  H      -2.737445      1.056471      8.134879
  H      -2.269917      2.726310      8.526100
  C      -6.330752      4.285482     -1.458443
  C      -5.575991      3.478557     -0.476136
  O      -5.096953      3.995079      0.519661
  C      -5.373060      2.020749     -0.737716
  C      -5.654537      1.378027     -1.960736
  C      -5.374544      0.016888     -2.114565
  C      -4.823774     -0.705371     -1.052995
  F      -4.566234     -2.018184     -1.266513
  C      -4.544281     -0.108222      0.195821
  C      -3.946966     -0.842548      1.371634
  O      -3.586454     -2.021916      1.314915
  N      -3.855456     -0.011117      2.488311
  C      -3.264832     -0.459645      3.572379
  C      -4.843553      1.257350      0.304784
  C      -5.756406     10.024427     -1.488048
  C      -6.068977      8.931420     -0.463007
  O      -6.756066      7.949316     -0.774220
  C      -5.505952      9.054500      0.919623
  C      -4.615298     10.076113      1.282794
  C      -4.076219     10.115962      2.566063
  C      -4.420317      9.122700      3.480338
  F      -3.886411      9.185125      4.720410
  C      -5.324047      8.102369      3.168901
  C      -5.734198      6.994028      4.100518
  O      -6.931543      6.686645      4.219864
  N      -4.674329      6.328829      4.712143
  C      -4.807016      5.024762      4.715182
  C      -5.863161      8.097370      1.880192
  C     -13.556144     -1.078644      3.258716
  C     -12.411703     -1.284322      4.201927
  O     -12.263238     -2.398621      4.772385
  C     -11.454377     -0.161431      4.448441
  C     -11.575262      1.073103      3.813592
  C     -10.667475      2.099832      4.068512
  C      -9.615805      1.853927      4.963235
  F      -8.789880      2.916575      5.211447
  C      -9.442962      0.618321      5.611003
  C      -8.314867      0.335709      6.549102
  O      -8.475090     -0.445915      7.507458
  N      -7.114447      0.919773      6.184821
  C      -6.317896      1.365066      7.102509
  C     -10.391636     -0.365870      5.349135
  H      -7.299729      3.851607     -1.653477
  H      -6.442506      5.297095     -1.075347
  H      -5.802164      4.300259     -2.420510
  H      -6.077755      1.932869     -2.802085
  H      -5.572062     -0.508354     -3.055558
  H      -2.775791     -1.450986      3.596458
  H      -4.674730      1.751560      1.258392
  H      -6.093463     11.016177     -1.127714
  H      -4.663818     10.083133     -1.670352
  H      -6.260707      9.796539     -2.434625
  H      -4.333931     10.844527      0.562528
  H      -3.389883     10.901816      2.870866
  H      -5.639712      4.547920      4.180568
  H      -6.565713      7.314757      1.604929
  H     -14.156183     -2.010420      3.195468
  H     -13.167340     -0.804027      2.263446
  H     -14.204081     -0.253339      3.603631
  H     -12.387022      1.253920      3.115351
  H     -10.761013      3.097957      3.587071
  H      -6.634385      1.389321      8.162044
  H     -10.301331     -1.302414      5.842026
  N      -3.017722      2.675879      3.064519
  H      -2.032491      2.949642      3.120533
  H      -3.503208      3.395940      2.513212
  H      -3.088588      1.795444      2.525015
  N      -5.737237      2.066318      3.841602
  N      -6.636637      2.043457      3.128693
92
Coordinates from ORCA-job orca E -6780.222594158169
  N      -3.207287      0.287859      4.699165
  Mo     -4.127828      2.143005      5.037235
  N      -5.068185      1.857052      6.836518
  C      -4.350751      2.449672      7.973918
  C      -2.874875      2.106847      7.861682
  N      -2.375445      2.255556      6.451129
  C      -1.455873      1.125820      6.122443
  C      -2.289517     -0.101210      5.772881
  C      -1.740841      3.580619      6.207788
  C      -2.789936      4.679519      6.072132
  N      -3.921048      4.161060      5.299389
  H      -1.631546     -0.927777      5.464030
  H      -2.863959     -0.439412      6.650560
  H      -0.862026      1.418873      5.247065
  H      -0.766190      0.926283      6.959717
  H      -3.137893      5.031811      7.056899
  H      -2.352716      5.556445      5.569697
  H      -1.019785      3.822023      7.007336
  H      -1.182193      3.490344      5.267094
  H      -4.737989      2.076159      8.934806
  H      -4.501313      3.540447      7.965175
  H      -2.739006      1.057716      8.148848
  H      -2.262205      2.723412      8.538083
  C      -6.346749      4.273996     -1.495914
  C      -5.533234      3.477754     -0.488252
  O      -5.022274      4.022014      0.516207
  C      -5.348189      2.011482     -0.728838
  C      -5.653771      1.370356     -1.938344
  C      -5.406383      0.011489     -2.080996
  C      -4.862953     -0.711578     -1.019889
  F      -4.646904     -2.017231     -1.220452
  C      -4.560573     -0.117404      0.216973
  C      -3.972931     -0.849761      1.395355
  O      -3.643540     -2.029091      1.346699
  N      -3.862689     -0.014972      2.507155
  C      -3.271122     -0.466418      3.592997
  C      -4.828918      1.246093      0.314484
  C      -5.886157     10.002402     -1.435841
  C      -6.147188      8.910156     -0.428799
  O      -6.834957      7.939491     -0.730863
  C      -5.541215      9.037665      0.930954
  C      -4.641631     10.065389      1.273862
  C      -4.068289     10.112943      2.542000
  C      -4.389842      9.122192      3.460759
  F      -3.824948      9.193324      4.687645
  C      -5.300157      8.095777      3.168538
  C      -5.694889      6.987183      4.102340
  O      -6.878999      6.683506      4.229275
  N      -4.634337      6.329246      4.713455
  C      -4.775075      5.024257      4.720161
  C      -5.871303      8.081299      1.894185
  C     -13.529371     -1.021442      3.195151
  C     -12.376641     -1.272402      4.168298
  O     -12.239476     -2.321733      4.712113
  C     -11.423527     -0.161525      4.418108
  C     -11.542740      1.078072      3.769496
  C     -10.638662      2.105676      4.023688
  C      -9.610250      1.894514      4.905545
  F      -8.780129      2.916979      5.158901
  C      -9.433280      0.654718      5.573116
  C      -8.309517      0.370638      6.532054
  O      -8.476949     -0.391903      7.478960
  N      -7.103545      0.944673      6.172816
  C      -6.310657      1.387815      7.100249
  C     -10.375556     -0.351791      5.320472
  H      -7.337805      3.810479     -1.656373
  H      -6.466357      5.307571     -1.147873
  H      -5.840121      4.283009     -2.470141
  H      -6.073315      1.926035     -2.776616
  H      -5.625965     -0.509923     -3.009704
  H      -2.791673     -1.461517      3.620405
  H      -4.644720      1.736558      1.257895
  H      -6.214690     10.981434     -1.050570
  H      -4.819630     10.087948     -1.651252
  H      -6.424973      9.764748     -2.363454
  H      -4.380095     10.834570      0.550561
  H      -3.373514     10.905822      2.831290
  H      -5.613020      4.550897      4.185500
  H      -6.583781      7.292026      1.637049
  H     -14.133944     -1.929397      3.122599
  H     -13.164697     -0.755878      2.183448
  H     -14.149082     -0.183955      3.534243
  H     -12.349816      1.253683      3.061977
  H     -10.725385      3.083182      3.542275
  H      -6.635519      1.416812      8.155958
  H     -10.272912     -1.329783      5.847080
  N      -2.991199      2.660020      3.082361
  H      -2.006556      2.927267      3.143676
  H      -3.467786      3.379988      2.528230
  H      -3.065531      1.777256      2.545229
  N      -5.718914      2.064355      3.848727
  N      -6.631497      2.035327      3.124218
92
Coordinates from ORCA-job orca E -6780.225965002313
  N      -3.189151      0.291480      4.676109
  Mo     -4.146458      2.135600      5.023839
  N      -5.080640      1.827563      6.827408
  C      -4.367321      2.425725      7.964717
  C      -2.883794      2.104227      7.848067
  N      -2.389103      2.268129      6.436153
  C      -1.451718      1.151690      6.101451
  C      -2.265483     -0.089325      5.746736
  C      -1.774015      3.606739      6.194622
  C      -2.841785      4.691679      6.062321
  N      -3.966698      4.160568      5.288583
  H      -1.591808     -0.903448      5.431896
  H      -2.834850     -0.444420      6.622909
  H      -0.861643      1.459931      5.225807
  H      -0.757159      0.957552      6.936836
  H      -3.194825      5.034784      7.048794
  H      -2.417477      5.578471      5.561579
  H      -1.053836      3.855894      6.993795
  H      -1.214375      3.529870      5.252402
  H      -4.747629      2.041172      8.926528
  H      -4.534326      3.516450      7.959064
  H      -2.729040      1.052950      8.132062
  H      -2.278051      2.727331      8.524899
  C      -6.361811      4.300481     -1.459433
  C      -5.563745      3.491405     -0.462426
  O      -5.087636      4.020932      0.543969
  C      -5.342761      2.029087     -0.721285
  C      -5.626505      1.395358     -1.940466
  C      -5.346566      0.038034     -2.101378
  C      -4.793930     -0.691362     -1.046967
  F      -4.543798     -1.995839     -1.270600
  C      -4.511869     -0.105599      0.200304
  C      -3.914160     -0.845575      1.370197
  O      -3.559199     -2.025311      1.308614
  N      -3.821392     -0.019722      2.488159
  C      -3.230087     -0.462544      3.567134
  C      -4.811048      1.259510      0.315023
  C      -5.754143     10.038061     -1.468915
  C      -6.060843      8.935339     -0.484411
  O      -6.745840      7.987505     -0.810653
  C      -5.499200      9.034493      0.893844
  C      -4.595229     10.045221      1.258034
  C      -4.064195     10.077560      2.544636
  C      -4.434726      9.087670      3.461599
  F      -3.906919      9.141433      4.704735
  C      -5.346207      8.076730      3.146703
  C      -5.761823      6.970310      4.078199
  O      -6.942169      6.664587      4.187699
  N      -4.706142      6.315911      4.694874
  C      -4.824984      5.014109      4.708190
  C      -5.876484      8.076896      1.853556
  C     -13.578596     -1.065639      3.283401
  C     -12.427020     -1.284193      4.223762
  O     -12.285112     -2.365346      4.771615
  C     -11.464509     -0.162666      4.463364
  C     -11.590254      1.108957      3.813147
  C     -10.672897      2.120170      4.072227
  C      -9.619680      1.861086      4.964187
  F      -8.770336      2.865118      5.234967
  C      -9.455835      0.636679      5.603995
  C      -8.316684      0.324854      6.551046
  O      -8.463057     -0.446047      7.495002
  N      -7.119886      0.897481      6.180376
  C      -6.320156      1.344848      7.099839
  C     -10.410650     -0.352949      5.347649
  H      -7.349761      3.831193     -1.638259
  H      -6.496870      5.327764     -1.090460
  H      -5.842723      4.323922     -2.433449
  H      -6.054174      1.954412     -2.773181
  H      -5.547469     -0.477550     -3.039269
  H      -2.731714     -1.448588      3.591167
  H      -4.642206      1.746418      1.265924
  H      -6.082221     11.007074     -1.083651
  H      -4.666628     10.104204     -1.649923
  H      -6.273268      9.834944     -2.407818
  H      -4.295649     10.813220      0.534641
  H      -3.365416     10.856375      2.850617
  H      -5.653385      4.533688      4.172044
  H      -6.589555      7.300581      1.577030
  H     -14.177400     -1.979329      3.226063
  H     -13.202125     -0.791825      2.291526
  H     -14.222066     -0.244037      3.630278
  H     -12.414320      1.311959      3.103710
  H     -10.750239      3.089133      3.611158
  H      -6.639605      1.375537      8.158591
  H     -10.326834     -1.297700      5.841904
  N      -3.011255      2.676301      3.069308
  H      -2.030189      2.953862      3.130127
  H      -3.496277      3.391407      2.516542
  H      -3.076323      1.795574      2.531169
  N      -5.735100      2.043343      3.838310
  N      -6.588379      2.004982      3.119963
92
Coordinates from ORCA-job orca E -6780.222436438807
  N      -3.199155      0.296711      4.672842
  Mo     -4.144879      2.142627      5.015902
  N      -5.086318      1.838442      6.813039
  C      -4.377400      2.433483      7.954166
  C      -2.898263      2.107631      7.843395
  N      -2.397230      2.268319      6.435530
  C      -1.463229      1.150190      6.105489
  C      -2.279825     -0.086547      5.747005
  C      -1.776212      3.603452      6.199869
  C      -2.834235      4.691618      6.063126
  N      -3.957811      4.164064      5.284811
  H      -1.609636     -0.903433      5.434784
  H      -2.852607     -0.437765      6.621917
  H      -0.868948      1.455076      5.233455
  H      -0.774214      0.955198      6.944496
  H      -3.189046      5.037873      7.046839
  H      -2.403609      5.574507      5.564708
  H      -1.061210      3.849919      7.002921
  H      -1.212948      3.523579      5.261740
  H      -4.761219      2.049480      8.912981
  H      -4.541277      3.523460      7.951067
  H      -2.751432      1.057548      8.125258
  H      -2.293937      2.727554      8.524239
  C      -6.309806      4.298482     -1.465584
  C      -5.530306      3.486188     -0.475825
  O      -5.048937      4.001824      0.522388
  C      -5.329270      2.030806     -0.738545
  C      -5.610200      1.397756     -1.961173
  C      -5.339436      0.041514     -2.117816
  C      -4.799304     -0.686603     -1.058008
  F      -4.554972     -1.991695     -1.277381
  C      -4.521340     -0.101768      0.192984
  C      -3.936411     -0.843000      1.367543
  O      -3.589406     -2.025397      1.311230
  N      -3.841326     -0.014990      2.485255
  C      -3.247406     -0.458538      3.566085
  C      -4.810385      1.261462      0.304432
  C      -5.777802     10.021809     -1.473553
  C      -6.084063      8.930985     -0.463136
  O      -6.793027      7.956818     -0.766429
  C      -5.502671      9.048112      0.909038
  C      -4.603510     10.062578      1.274801
  C      -4.055764     10.097423      2.552762
  C      -4.400038      9.106561      3.458297
  F      -3.859579      9.164880      4.694475
  C      -5.310640      8.093438      3.143202
  C      -5.726680      6.989692      4.069344
  O      -6.923034      6.687210      4.183099
  N      -4.674125      6.323902      4.688000
  C      -4.811026      5.021590      4.697821
  C      -5.857561      8.092841      1.860339
  C     -13.597983     -1.044177      3.285445
  C     -12.434932     -1.284132      4.230450
  O     -12.277972     -2.406155      4.799492
  C     -11.478235     -0.156234      4.466271
  C     -11.600787      1.056631      3.848051
  C     -10.694952      2.074578      4.095019
  C      -9.639527      1.843884      4.968858
  F      -8.817824      2.909482      5.209654
  C      -9.452753      0.604925      5.615549
  C      -8.315720      0.322855      6.537667
  O      -8.465984     -0.457632      7.492063
  N      -7.120504      0.910042      6.166061
  C      -6.324070      1.359825      7.080508
  C     -10.395956     -0.381281      5.367895
  H      -7.290570      3.856136     -1.644445
  H      -6.421230      5.311154     -1.088676
  H      -5.793256      4.321274     -2.443496
  H      -6.027147      1.956584     -2.800523
  H      -5.537497     -0.475081     -3.059371
  H      -2.751340     -1.446176      3.591424
  H      -4.644741      1.747702      1.258759
  H      -6.091560     11.012042     -1.098813
  H      -4.690876     10.076359     -1.672330
  H      -6.304367      9.800573     -2.406101
  H      -4.325600     10.830266      0.563269
  H      -3.364561     10.877882      2.860986
  H      -5.642437      4.545375      4.160013
  H      -6.568430      7.316265      1.584687
  H     -14.196963     -1.956875      3.220237
  H     -13.239555     -0.768590      2.283867
  H     -14.230999     -0.212294      3.642396
  H     -12.413235      1.221105      3.170222
  H     -10.788545      3.055163      3.627521
  H      -6.641681      1.388216      8.137785
  H     -10.277498     -1.378170      5.891598
  N      -3.004968      2.675899      3.068885
  H      -2.022921      2.948930      3.134093
  H      -3.482126      3.392991      2.514858
  H      -3.071878      1.794868      2.530741
  N      -5.729991      2.059316      3.826544
  N      -6.606582      2.034110      3.133809
92
Coordinates from ORCA-job orca E -6780.227306785937
  N      -3.213069      0.290069      4.687887
  Mo     -4.143650      2.140689      5.025872
  N      -5.082870      1.850563      6.825219
  C      -4.366372      2.444107      7.962975
  C      -2.890034      2.107083      7.848919
  N      -2.391597      2.260623      6.438679
  C      -1.465118      1.136960      6.109785
  C      -2.291560     -0.094560      5.760211
  C      -1.763905      3.589758      6.197693
  C      -2.818108      4.682861      6.062980
  N      -3.947347      4.160744      5.288381
  H      -1.628844     -0.916613      5.449409
  H      -2.862627     -0.437416      6.638713
  H      -0.872824      1.433788      5.234335
  H      -0.774125      0.941541      6.947584
  H      -3.168174      5.032469      7.047902
  H      -2.385029      5.562562      5.561849
  H      -1.044849      3.833824      6.998670
  H      -1.203842      3.503987      5.257131
  H      -4.750207      2.066719      8.923875
  H      -4.521756      3.534050      7.957160
  H      -2.751192      1.057763      8.132854
  H      -2.279166      2.723522      8.527280
  C      -6.354604      4.291793     -1.467179
  C      -5.539868      3.481949     -0.472558
  O      -5.074527      4.006247      0.530951
  C      -5.337196      2.023069     -0.731801
  C      -5.620500      1.387309     -1.953586
  C      -5.360450      0.030265     -2.105810
  C      -4.826799     -0.696176     -1.043511
  F      -4.596190     -2.001473     -1.253926
  C      -4.545591     -0.107996      0.204783
  C      -3.967535     -0.846998      1.382606
  O      -3.633969     -2.028750      1.329585
  N      -3.867502     -0.016522      2.498599
  C      -3.273167     -0.465039      3.582597
  C      -4.825432      1.254594      0.312528
  C      -5.810666     10.039784     -1.460744
  C      -6.088762      8.946335     -0.454121
  O      -6.792565      7.971628     -0.760432
  C      -5.493275      9.063418      0.914548
  C      -4.585925     10.078954      1.272864
  C      -4.027217     10.113066      2.549155
  C      -4.370393      9.120720      3.461113
  F      -3.819293      9.178566      4.695593
  C      -5.287939      8.106039      3.152699
  C      -5.702869      6.997513      4.078999
  O      -6.891005      6.701436      4.190044
  N      -4.648549      6.329929      4.694122
  C      -4.796922      5.026026      4.702398
  C      -5.844913      8.105878      1.871362
  C     -13.549606     -1.095327      3.256302
  C     -12.396755     -1.323892      4.220041
  O     -12.251369     -2.411433      4.789406
  C     -11.445435     -0.194358      4.459710
  C     -11.579244      1.051702      3.804502
  C     -10.677217      2.082701      4.051907
  C      -9.633074      1.865333      4.937737
  F      -8.802065      2.895048      5.189416
  C      -9.450349      0.633669      5.600431
  C      -8.322003      0.363531      6.544474
  O      -8.480040     -0.407033      7.499129
  N      -7.120921      0.941395      6.174503
  C      -6.324189      1.387509      7.092503
  C     -10.388642     -0.373138      5.355515
  H      -7.338388      3.811613     -1.649795
  H      -6.504584      5.325212     -1.100367
  H      -5.822955      4.330320     -2.431553
  H      -6.034682      1.945634     -2.793404
  H      -5.563354     -0.487681     -3.044394
  H      -2.784878     -1.456013      3.608194
  H      -4.657792      1.740898      1.266184
  H      -6.129952     11.025368     -1.076828
  H      -4.737968     10.112101     -1.670161
  H      -6.345353      9.809301     -2.392953
  H      -4.307022     10.848040      0.555546
  H      -3.327877     10.894999      2.850439
  H      -5.636080      4.555712      4.168150
  H      -6.561906      7.327012      1.602023
  H     -14.153485     -2.017646      3.188634
  H     -13.182949     -0.830194      2.246330
  H     -14.174150     -0.259573      3.597798
  H     -12.394009      1.226706      3.100837
  H     -10.775792      3.076315      3.561760
  H      -6.643313      1.421299      8.149515
  H     -10.290471     -1.315956      5.863348
  N      -3.009713      2.663116      3.070889
  H      -2.024406      2.930949      3.131793
  H      -3.487809      3.383082      2.516168
  H      -3.082744      1.780398      2.533408
  N      -5.734422      2.063430      3.837383
  N      -6.633564      2.037707      3.123388
92
Coordinates from ORCA-job orca E -6780.223714828497
  N      -3.191826      0.306442      4.668998
  Mo     -4.153001      2.147879      5.029137
  N      -5.082943      1.825817      6.834968
  C      -4.366677      2.418244      7.974292
  C      -2.881656      2.101785      7.848859
  N      -2.391617      2.277356      6.435645
  C      -1.449251      1.166968      6.090981
  C      -2.259302     -0.075881      5.732888
  C      -1.781307      3.620293      6.200767
  C      -2.854116      4.702814      6.077586
  N      -3.980150      4.172622      5.303286
  H      -1.583487     -0.885247      5.409484
  H      -2.822348     -0.439239      6.610800
  H      -0.863593      1.483113      5.213804
  H      -0.750178      0.971391      6.923761
  H      -3.206163      5.039505      7.067504
  H      -2.434429      5.594678      5.579921
  H      -1.059813      3.866385      7.000872
  H      -1.223184      3.551165      5.255983
  H      -4.741945      2.024021      8.935265
  H      -4.538280      3.508803      7.978475
  H      -2.723620      1.047848      8.124214
  H      -2.274833      2.720801      8.528885
  C      -6.328168      4.308426     -1.478398
  C      -5.568470      3.508130     -0.481821
  O      -5.046542      4.043547      0.525332
  C      -5.380095      2.042865     -0.732091
  C      -5.674864      1.404985     -1.949253
  C      -5.401507      0.044650     -2.103490
  C      -4.841936     -0.683459     -1.046188
  F      -4.592128     -1.991670     -1.261672
  C      -4.552344     -0.092524      0.197532
  C      -3.947745     -0.829362      1.370905
  O      -3.599146     -2.009619      1.313646
  N      -3.847954     -0.002764      2.486150
  C      -3.239443     -0.443884      3.558456
  C      -4.848342      1.273988      0.306429
  C      -5.705966     10.025288     -1.475409
  C      -6.024394      8.931099     -0.483301
  O      -6.712546      7.985229     -0.806242
  C      -5.467204      9.037171      0.895123
  C      -4.553684     10.043249      1.252254
  C      -4.022935     10.080264      2.536705
  C      -4.403586      9.099303      3.459300
  F      -3.875981      9.158014      4.700286
  C      -5.327609      8.093848      3.153282
  C      -5.759384      6.997646      4.091818
  O      -6.953898      6.704239      4.206838
  N      -4.708985      6.331067      4.707474
  C      -4.834116      5.029827      4.720786
  C      -5.858227      8.089881      1.862342
  C     -13.581578     -1.126055      3.296231
  C     -12.417725     -1.334511      4.235870
  O     -12.258882     -2.388872      4.788557
  C     -11.469257     -0.204883      4.457558
  C     -11.597085      1.047938      3.796604
  C     -10.683563      2.075269      4.049650
  C      -9.635137      1.846779      4.944103
  F      -8.788408      2.860143      5.206511
  C      -9.466003      0.631949      5.598830
  C      -8.320023      0.323647      6.570453
  O      -8.456570     -0.435090      7.525460
  N      -7.125574      0.896387      6.189980
  C      -6.322829      1.342116      7.109930
  C     -10.415224     -0.376167      5.348931
  H      -7.304885      3.888675     -1.651522
  H      -6.413354      5.319500     -1.113026
  H      -5.826880      4.302880     -2.449784
  H      -6.101481      1.963146     -2.785741
  H      -5.608719     -0.474804     -3.039421
  H      -2.732502     -1.426779      3.575008
  H      -4.673179      1.759608      1.256422
  H      -6.027843     11.000065     -1.097521
  H      -4.618224     10.084103     -1.651764
  H      -6.219963      9.817433     -2.416234
  H      -4.244143     10.803686      0.523318
  H      -3.316542     10.855664      2.837372
  H      -5.665034      4.552922      4.186405
  H      -6.579096      7.318238      1.590943
  H     -14.163325     -2.030819      3.257962
  H     -13.223029     -0.866192      2.296782
  H     -14.237061     -0.299263      3.634503
  H     -12.414669      1.222547      3.086879
  H     -10.760062      3.024920      3.583394
  H      -6.639641      1.365582      8.171659
  H     -10.314114     -1.343517      5.872118
  N      -3.022621      2.701115      3.074649
  H      -2.040782      2.977129      3.136081
  H      -3.507641      3.421591      2.525773
  H      -3.087686      1.823484      2.532089
  N      -5.749748      2.069601      3.844176
  N      -6.639421      2.038343      3.141791
92
Coordinates from ORCA-job orca E -6780.225987285706
  N      -3.195205      0.296116      4.670366
  Mo     -4.148849      2.139308      5.005077
  N      -5.093647      1.833927      6.800139
  C      -4.389171      2.432406      7.942301
  C      -2.908402      2.112470      7.835497
  N      -2.405309      2.274947      6.429337
  C      -1.466157      1.160049      6.102282
  C      -2.275597     -0.081729      5.744210
  C      -1.790304      3.612677      6.196406
  C      -2.854155      4.695842      6.058171
  N      -3.973001      4.164256      5.276407
  H      -1.600279     -0.894510      5.432010
  H      -2.846316     -0.436419      6.618340
  H      -0.871879      1.466454      5.231009
  H      -0.777799      0.970482      6.942155
  H      -3.213540      5.039210      7.041055
  H      -2.426504      5.581635      5.562214
  H      -1.078210      3.862228      7.000889
  H      -1.224160      3.537076      5.259801
  H      -4.772458      2.046729      8.900398
  H      -4.557557      3.521897      7.939276
  H      -2.757685      1.062481      8.118661
  H      -2.308204      2.735308      8.517082
  C      -6.343773      4.336668     -1.448570
  C      -5.521199      3.515616     -0.461640
  O      -5.053921      4.037231      0.549564
  C      -5.301755      2.055082     -0.729480
  C      -5.576256      1.430115     -1.955491
  C      -5.305439      0.073461     -2.120742
  C      -4.770890     -0.663826     -1.065150
  F      -4.531149     -1.966170     -1.294332
  C      -4.498309     -0.088289      0.189694
  C      -3.923699     -0.837169      1.361941
  O      -3.585806     -2.021176      1.302232
  N      -3.832734     -0.014677      2.483360
  C      -3.236089     -0.457470      3.561568
  C      -4.787982      1.276911      0.309177
  C      -5.695154     10.077007     -1.475054
  C      -6.022192      8.968377     -0.498829
  O      -6.719046      8.027060     -0.830856
  C      -5.462338      9.056766      0.877762
  C      -4.563979     10.063300      1.258912
  C      -4.035722     10.085787      2.543869
  C      -4.401737      9.089938      3.441723
  F      -3.878302      9.136832      4.684978
  C      -5.308503      8.083059      3.110330
  C      -5.732992      6.972352      4.024401
  O      -6.911742      6.665977      4.113841
  N      -4.687176      6.319138      4.658079
  C      -4.821251      5.017538      4.679902
  C      -5.836167      8.093402      1.818848
  C     -13.638084     -1.118465      3.376987
  C     -12.472465     -1.317749      4.298385
  O     -12.316315     -2.384330      4.862131
  C     -11.511214     -0.210761      4.513048
  C     -11.644350      1.013057      3.867781
  C     -10.733575      2.031102      4.092888
  C      -9.666934      1.797933      4.965199
  F      -8.842689      2.858263      5.183656
  C      -9.475785      0.569830      5.626235
  C      -8.332032      0.293276      6.545158
  O      -8.479034     -0.466654      7.492599
  N      -7.135673      0.893264      6.154582
  C      -6.336016      1.353419      7.067759
  C     -10.426106     -0.415490      5.398510
  H      -7.334745      3.854548     -1.626103
  H      -6.493837      5.363374     -1.070823
  H      -5.818031      4.387908     -2.426360
  H      -5.991459      1.994622     -2.788922
  H      -5.500695     -0.435534     -3.063230
  H      -2.732442     -1.440783      3.583595
  H      -4.626932      1.756982      1.265287
  H      -6.013297     11.049313     -1.083682
  H      -4.602221     10.133920     -1.649920
  H      -6.210552      9.885079     -2.415699
  H      -4.269626     10.837466      0.553006
  H      -3.343973     10.862418      2.864066
  H      -5.651494      4.539004      4.143357
  H      -6.545283      7.320007      1.529895
  H     -14.232199     -2.037853      3.341247
  H     -13.271727     -0.855859      2.376103
  H     -14.284990     -0.294603      3.720124
  H     -12.477688      1.196244      3.176772
  H     -10.832405      3.004961      3.612759
  H      -6.654278      1.383477      8.126808
  H     -10.317646     -1.368474      5.914046
  N      -2.998312      2.670837      3.067731
  H      -2.018691      2.945458      3.139895
  H      -3.469754      3.384894      2.508994
  H      -3.059569      1.789125      2.532125
  N      -5.734859      2.048635      3.813781
  N      -6.583744      2.016968      3.091253
92
Coordinates from ORCA-job orca E -6780.221999687175
  N      -3.218354      0.291944      4.683475
  Mo     -4.158575      2.138221      5.029002
  N      -5.092077      1.838109      6.830654
  C      -4.374160      2.430586      7.968230
  C      -2.895674      2.101254      7.847550
  N      -2.401859      2.262204      6.435525
  C      -1.469105      1.145425      6.100255
  C      -2.288488     -0.090249      5.749765
  C      -1.781236      3.595291      6.196093
  C      -2.841040      4.683215      6.066980
  N      -3.970746      4.158289      5.294350
  H      -1.621272     -0.906414      5.432278
  H      -2.853148     -0.440971      6.629642
  H      -0.881341      1.448712      5.223498
  H      -0.773803      0.951643      6.935139
  H      -3.189959      5.028234      7.053966
  H      -2.414414      5.566254      5.566682
  H      -1.060797      3.840477      6.995889
  H      -1.223216      3.515091      5.253453
  H      -4.752866      2.046847      8.929052
  H      -4.535536      3.519764      7.967349
  H      -2.750223      1.051862      8.128001
  H      -2.285717      2.718678      8.526117
  C      -6.337632      4.292142     -1.459356
  C      -5.548366      3.484566     -0.462529
  O      -5.081087      3.996987      0.536843
  C      -5.346096      2.031786     -0.726729
  C      -5.619171      1.402528     -1.952939
  C      -5.353911      0.049188     -2.110503
  C      -4.825692     -0.679656     -1.049794
  F      -4.585884     -1.982679     -1.265638
  C      -4.556057     -0.097342      0.202878
  C      -3.982778     -0.841052      1.379317
  O      -3.647350     -2.024263      1.323045
  N      -3.884252     -0.014137      2.498106
  C      -3.278616     -0.461091      3.576473
  C      -4.840534      1.261105      0.316868
  C      -5.787303     10.043222     -1.486872
  C      -6.071119      8.955614     -0.470977
  O      -6.789813      7.971413     -0.775404
  C      -5.471002      9.072211      0.901511
  C      -4.553394     10.079543      1.264051
  C      -3.995999     10.108166      2.544333
  C      -4.350227      9.118786      3.456217
  F      -3.802188      9.171541      4.695041
  C      -5.278694      8.112288      3.143256
  C      -5.707744      7.007551      4.070647
  O      -6.908341      6.724677      4.186249
  N      -4.661430      6.328681      4.691703
  C      -4.816752      5.025499      4.704180
  C      -5.832587      8.118531      1.858152
  C     -13.538618     -1.108303      3.257665
  C     -12.383967     -1.360442      4.236399
  O     -12.235028     -2.486968      4.812345
  C     -11.437636     -0.202865      4.478058
  C     -11.581674      1.046998      3.833356
  C     -10.688777      2.082333      4.080754
  C      -9.641780      1.867954      4.955632
  F      -8.815458      2.892260      5.211682
  C      -9.448843      0.634165      5.607406
  C      -8.314746      0.365834      6.538192
  O      -8.462805     -0.417937      7.502421
  N      -7.122387      0.932836      6.179980
  C      -6.329568      1.372110      7.099281
  C     -10.378611     -0.376605      5.364584
  H      -7.319337      3.824515     -1.649194
  H      -6.473472      5.318135     -1.090084
  H      -5.805871      4.321414     -2.423086
  H      -6.028681      1.963900     -2.792873
  H      -5.548195     -0.463974     -3.053486
  H      -2.779629     -1.446762      3.594506
  H      -4.681512      1.741641      1.274895
  H      -6.100247     11.037107     -1.107968
  H      -4.716051     10.106672     -1.697748
  H      -6.323999      9.810344     -2.421066
  H      -4.267006     10.844968      0.548594
  H      -3.290437     10.882819      2.848791
  H      -5.658102      4.557394      4.171450
  H      -6.557572      7.347359      1.586509
  H     -14.149811     -2.036757      3.166196
  H     -13.179679     -0.830905      2.243890
  H     -14.145655     -0.276537      3.608591
  H     -12.392686      1.211286      3.144704
  H     -10.794310      3.077550      3.599511
  H      -6.648768      1.405286      8.154283
  H     -10.265997     -1.334546      5.871667
  N      -3.032861      2.668402      3.070454
  H      -2.046113      2.937029      3.128779
  H      -3.514517      3.390162      2.517920
  H      -3.105935      1.786780      2.530220
  N      -5.753718      2.064749      3.844438
  N      -6.652731      2.054836      3.135424
92
Coordinates from ORCA-job orca E -6780.229373835151
  N      -3.207222      0.301745      4.676146
  Mo     -4.156849      2.144983      5.022030
  N      -5.091054      1.836987      6.823265
  C      -4.376404      2.431659      7.962132
  C      -2.895603      2.109817      7.842441
  N      -2.401710      2.275971      6.431573
  C      -1.463560      1.162890      6.095324
  C      -2.276667     -0.077553      5.742285
  C      -1.787406      3.613970      6.195556
  C      -2.853672      4.697503      6.067229
  N      -3.979971      4.168654      5.292015
  H      -1.604412     -0.889808      5.423564
  H      -2.840228     -0.433501      6.621169
  H      -0.876198      1.470885      5.219292
  H      -0.767804      0.971369      6.930542
  H      -3.205850      5.038600      7.054560
  H      -2.430278      5.584788      5.569045
  H      -1.068720      3.861209      6.996568
  H      -1.227719      3.539424      5.253470
  H      -4.753694      2.043660      8.922367
  H      -4.543381      3.520945      7.963040
  H      -2.744669      1.059224      8.121732
  H      -2.288846      2.729421      8.521946
  C      -6.346888      4.316198     -1.460178
  C      -5.553792      3.505703     -0.468107
  O      -5.068617      4.029934      0.537684
  C      -5.353184      2.045457     -0.729949
  C      -5.633912      1.413749     -1.954562
  C      -5.364655      0.056151     -2.112660
  C      -4.824802     -0.674857     -1.052670
  F      -4.582171     -1.980020     -1.270855
  C      -4.548321     -0.090859      0.198658
  C      -3.965784     -0.833572      1.374766
  O      -3.630922     -2.016366      1.318718
  N      -3.867643     -0.007746      2.492552
  C      -3.259770     -0.450540      3.568098
  C      -4.837800      1.272734      0.311721
  C      -5.709276     10.054720     -1.479829
  C      -6.021883      8.962000     -0.481823
  O      -6.733144      8.005091     -0.797848
  C      -5.447170      9.065411      0.893174
  C      -4.531131     10.067237      1.260237
  C      -3.991901     10.094133      2.542475
  C      -4.363608      9.107817      3.451550
  F      -3.828897      9.158161      4.690793
  C      -5.289307      8.106360      3.134369
  C      -5.723309      7.004550      4.057734
  O      -6.916638      6.713783      4.156802
  N      -4.679883      6.332281      4.683013
  C      -4.826336      5.030408      4.699920
  C      -5.827864      8.113402      1.847120
  C     -13.584770     -1.152954      3.311987
  C     -12.420197     -1.360582      4.254247
  O     -12.256642     -2.440904      4.822171
  C     -11.472641     -0.227225      4.476978
  C     -11.608437      1.010902      3.824303
  C     -10.703716      2.044070      4.068517
  C      -9.651432      1.828171      4.952396
  F      -8.817098      2.859704      5.202624
  C      -9.465448      0.602762      5.612517
  C      -8.325402      0.324135      6.560543
  O      -8.469521     -0.442105      7.516638
  N      -7.130200      0.911542      6.179007
  C      -6.330846      1.362480      7.094702
  C     -10.406426     -0.406355      5.370481
  H      -7.328271      3.857821     -1.641751
  H      -6.472803      5.340198     -1.089238
  H      -5.826341      4.343318     -2.427440
  H      -6.050427      1.975117     -2.792826
  H      -5.563177     -0.458839     -3.054120
  H      -2.754739     -1.433705      3.586192
  H      -4.673358      1.754644      1.267599
  H      -6.019732     11.040275     -1.098370
  H      -4.627527     10.110098     -1.671971
  H      -6.235062      9.840930     -2.416624
  H      -4.229178     10.831748      0.544013
  H      -3.285723     10.865870      2.850743
  H      -5.663602      4.558771      4.166965
  H      -6.550798      7.345254      1.569635
  H     -14.170816     -2.071135      3.267264
  H     -13.224904     -0.888972      2.307668
  H     -14.236109     -0.325712      3.654252
  H     -12.427829      1.180129      3.124041
  H     -10.799564      3.021566      3.586920
  H      -6.647285      1.391394      8.153739
  H     -10.299489     -1.359838      5.885449
  N      -3.025418      2.683796      3.069830
  H      -2.041876      2.956444      3.132325
  H      -3.506188      3.403442      2.516924
  H      -3.092908      1.803446      2.529947
  N      -5.752434      2.066950      3.837915
  N      -6.641560      2.043694      3.129766
92
Coordinates from ORCA-job orca E -6780.227085907638
  N      -3.195129      0.305107      4.661520
  Mo     -4.172353      2.140209      5.024116
  N      -5.102892      1.807469      6.827418
  C      -4.390553      2.399454      7.968769
  C      -2.904285      2.091952      7.842063
  N      -2.413846      2.277317      6.430201
  C      -1.460207      1.176665      6.082431
  C      -2.257473     -0.072157      5.721839
  C      -1.815179      3.625364      6.201117
  C      -2.895557      4.697976      6.077230
  N      -4.015020      4.161561      5.297944
  H      -1.574036     -0.874071      5.394817
  H      -2.815626     -0.443654      6.599109
  H      -0.877204      1.500239      5.205886
  H      -0.759693      0.985632      6.914132
  H      -3.253878      5.028516      7.066679
  H      -2.483129      5.594687      5.583840
  H      -1.099913      3.875347      7.003479
  H      -1.252951      3.563757      5.259108
  H      -4.763237      1.999417      8.928149
  H      -4.569166      3.488901      7.977566
  H      -2.740117      1.037524      8.111637
  H      -2.303283      2.710732      8.525995
  C      -6.349962      4.360300     -1.416038
  C      -5.537542      3.532618     -0.437609
  O      -5.065391      4.037757      0.580491
  C      -5.327260      2.080409     -0.717077
  C      -5.590015      1.467444     -1.948930
  C      -5.318201      0.114750     -2.122696
  C      -4.791688     -0.630188     -1.070661
  F      -4.544284     -1.928120     -1.306644
  C      -4.531485     -0.065591      0.188498
  C      -3.956729     -0.819870      1.358277
  O      -3.617278     -2.003940      1.295509
  N      -3.860311     -0.001378      2.483200
  C      -3.242885     -0.443569      3.550991
  C      -4.825499      1.294381      0.317477
  C      -5.676867     10.032099     -1.521507
  C      -5.993334      8.939489     -0.531346
  O      -6.679346      7.997859     -0.864123
  C      -5.423977      9.038280      0.848094
  C      -4.500531     10.035461      1.209275
  C      -3.963722     10.065779      2.497382
  C      -4.349859      9.087316      3.420202
  F      -3.824285      9.142519      4.669135
  C      -5.283800      8.090560      3.109189
  C      -5.737561      6.998310      4.051373
  O      -6.931852      6.729389      4.170401
  N      -4.702828      6.323862      4.683436
  C      -4.854422      5.024103      4.695484
  C      -5.815038      8.092548      1.812635
  C     -13.593273     -1.146267      3.334378
  C     -12.434498     -1.376248      4.291217
  O     -12.288839     -2.451892      4.844497
  C     -11.486025     -0.242280      4.529502
  C     -11.641226      1.001973      3.889724
  C     -10.747667      2.027093      4.124016
  C      -9.683090      1.800133      4.990722
  F      -8.874757      2.863826      5.221554
  C      -9.478425      0.575735      5.635134
  C      -8.325726      0.305134      6.551965
  O      -8.453853     -0.461893      7.509337
  N      -7.140417      0.875751      6.180952
  C      -6.341140      1.322924      7.100561
  C     -10.411179     -0.424747      5.403611
  H      -7.338507      3.904953     -1.585439
  H      -6.477095      5.366893     -1.026732
  H      -5.834917      4.415753     -2.406929
  H      -5.995186      2.038298     -2.780884
  H      -5.504375     -0.384051     -3.070557
  H      -2.724661     -1.419724      3.558506
  H      -4.674360      1.762293      1.278785
  H      -6.000232     11.004393     -1.140938
  H      -4.591417     10.089079     -1.690371
  H      -6.187242      9.828126     -2.470648
  H      -4.192153     10.795160      0.484179
  H      -3.252286     10.835189      2.802376
  H      -5.686562      4.553663      4.155905
  H      -6.545088      7.327245      1.540431
  H     -14.197650     -2.070908      3.251834
  H     -13.241795     -0.867444      2.325007
  H     -14.202598     -0.321401      3.690906
  H     -12.472047      1.173575      3.206585
  H     -10.857766      2.993959      3.658858
  H      -6.658565      1.348133      8.160063
  H     -10.285450     -1.387339      5.913125
  N      -3.039772      2.697218      3.071023
  H      -2.057619      2.970178      3.135210
  H      -3.521038      3.418499      2.521302
  H      -3.104503      1.820096      2.526827
  N      -5.765923      2.067940      3.837151
  N      -6.640814      2.054964      3.131938
92
Coordinates from ORCA-job orca E -6780.229954696430
  N      -3.222352      0.310572      4.658810
  Mo     -4.188440      2.142191      5.024635
  N      -5.104924      1.811353      6.831404
  C      -4.385344      2.401910      7.969180
  C      -2.902357      2.097235      7.832669
  N      -2.423099      2.282160      6.419441
  C      -1.473991      1.184211      6.064161
  C      -2.274092     -0.064217      5.710283
  C      -1.827526      3.629234      6.189953
  C      -2.906962      4.700790      6.079040
  N      -4.033398      4.166102      5.308154
  H      -1.595104     -0.865096      5.377178
  H      -2.822309     -0.434287      6.592776
  H      -0.900441      1.506843      5.184355
  H      -0.767051      0.995590      6.889979
  H      -3.255224      5.029546      7.071653
  H      -2.498032      5.596788      5.585199
  H      -1.105712      3.878655      6.986890
  H      -1.274755      3.569433      5.243170
  H      -4.749015      2.000433      8.928939
  H      -4.564083      3.489269      7.982717
  H      -2.737229      1.045681      8.100214
  H      -2.296612      2.716697      8.512870
  C      -6.140803      4.407258     -1.536789
  C      -5.419474      3.565603     -0.512692
  O      -4.962306      4.069746      0.514126
  C      -5.261067      2.099551     -0.767933
  C      -5.514170      1.480706     -2.003452
  C      -5.289052      0.114907     -2.154425
  C      -4.816093     -0.636217     -1.077874
  F      -4.606778     -1.947062     -1.292380
  C      -4.565499     -0.064533      0.183506
  C      -4.034898     -0.825371      1.371704
  O      -3.726699     -2.016893      1.320401
  N      -3.918239      0.001781      2.486782
  C      -3.287046     -0.438831      3.549354
  C      -4.814627      1.307384      0.290724
  C      -5.699303     10.042872     -1.504636
  C      -6.026943      8.952728     -0.508531
  O      -6.751577      8.012015     -0.824905
  C      -5.443256      9.044122      0.864030
  C      -4.502534     10.025488      1.222169
  C      -3.956874     10.046016      2.502718
  C      -4.348752      9.074043      3.419700
  F      -3.809309      9.118698      4.658477
  C      -5.297786      8.092235      3.111405
  C      -5.752315      7.005769      4.046026
  O      -6.950005      6.748195      4.164049
  N      -4.718614      6.327280      4.679020
  C      -4.879171      5.027726      4.713672
  C      -5.840545      8.104564      1.824429
  C     -13.628196     -1.183525      3.409034
  C     -12.454779     -1.396723      4.341590
  O     -12.289670     -2.475681      4.904448
  C     -11.506454     -0.262568      4.561303
  C     -11.660417      0.981287      3.924415
  C     -10.756247      2.012029      4.157867
  C      -9.686230      1.787982      5.018431
  F      -8.854334      2.826166      5.254881
  C      -9.482585      0.557652      5.662121
  C      -8.326275      0.277943      6.581612
  O      -8.449788     -0.501188      7.530095
  N      -7.143234      0.878054      6.196554
  C      -6.339339      1.326307      7.109558
  C     -10.423330     -0.447961      5.430760
  H      -7.135438      3.989467     -1.753505
  H      -6.238734      5.435705     -1.171754
  H      -5.581061      4.412771     -2.486558
  H      -5.875826      2.057874     -2.855284
  H      -5.468386     -0.390269     -3.103780
  H      -2.771594     -1.416453      3.554131
  H      -4.670123      1.782100      1.252604
  H      -5.992927     11.030360     -1.118379
  H      -4.616203     10.079826     -1.697296
  H      -6.229467      9.843163     -2.441842
  H      -4.187113     10.779360      0.500682
  H      -3.231985     10.802547      2.804339
  H      -5.718927      4.557841      4.183727
  H      -6.582097      7.351858      1.554069
  H     -14.218649     -2.104914      3.359576
  H     -13.281789     -0.914346      2.399535
  H     -14.264420     -0.358036      3.762831
  H     -12.494641      1.155354      3.244740
  H     -10.865459      2.990263      3.689531
  H      -6.646951      1.343882      8.171278
  H     -10.301067     -1.407891      5.934479
  N      -3.075918      2.703278      3.069519
  H      -2.093636      2.979254      3.127220
  H      -3.563160      3.424359      2.526791
  H      -3.143016      1.827355      2.522822
  N      -5.790566      2.057526      3.850547
  N      -6.678595      2.031629      3.149114
92
Coordinates from ORCA-job orca E -6780.228627381041
  N      -3.187193      0.333611      4.669573
  Mo     -4.166680      2.159383      5.013312
  N      -5.106448      1.827176      6.807072
  C      -4.405676      2.422440      7.954286
  C      -2.919114      2.128893      7.837330
  N      -2.422293      2.316294      6.431231
  C      -1.458593      1.228181      6.087440
  C      -2.240622     -0.029250      5.726413
  C      -1.834681      3.667395      6.209786
  C      -2.919723      4.729941      6.083994
  N      -4.031472      4.186987      5.297349
  H      -1.550199     -0.821793      5.397988
  H      -2.790136     -0.406029      6.604919
  H      -0.880314      1.556180      5.213412
  H      -0.758053      1.048546      6.920537
  H      -3.284014      5.056704      7.071308
  H      -2.510240      5.628209      5.595480
  H      -1.125521      3.923061      7.016217
  H      -1.269405      3.611820      5.270308
  H      -4.777904      2.017390      8.908770
  H      -4.592848      3.508021      7.966960
  H      -2.750380      1.079310      8.107911
  H      -2.327084      2.753179      8.525435
  C      -6.670150      4.400677     -1.143378
  C      -5.855246      3.565346     -0.191016
  O      -5.437745      4.035595      0.869476
  C      -5.559222      2.143025     -0.552466
  C      -5.782803      1.582482     -1.822161
  C      -5.435362      0.255205     -2.065409
  C      -4.866005     -0.514397     -1.048706
  F      -4.543805     -1.785233     -1.349985
  C      -4.630626      0.002018      0.239757
  C      -3.993957     -0.766927      1.369029
  O      -3.658979     -1.948356      1.274898
  N      -3.899089      0.026090      2.509206
  C      -3.245717     -0.413676      3.558892
  C      -5.009334      1.332611      0.441479
  C      -5.391434     10.008739     -1.613372
  C      -5.763982      8.926272     -0.623067
  O      -6.480391      7.981801     -0.960537
  C      -5.241814      9.029554      0.772874
  C      -4.314826     10.011266      1.164072
  C      -3.827325     10.042533      2.466904
  C      -4.262741      9.080879      3.373024
  F      -3.778835      9.136671      4.633136
  C      -5.200097      8.098961      3.031101
  C      -5.697644      7.023300      3.953599
  O      -6.898116      6.756627      4.006836
  N      -4.690022      6.343251      4.625382
  C      -4.862359      5.045483      4.677289
  C      -5.685034      8.100871      1.722170
  C     -13.545035     -1.334153      3.302934
  C     -12.381336     -1.512501      4.253166
  O     -12.201625     -2.582434      4.832181
  C     -11.453781     -0.360290      4.466662
  C     -11.619590      0.874342      3.814263
  C     -10.733347      1.923660      4.047896
  C      -9.669709      1.727011      4.922897
  F      -8.851694      2.773833      5.159201
  C      -9.454947      0.506378      5.582676
  C      -8.307138      0.253136      6.523215
  O      -8.426909     -0.532849      7.466875
  N      -7.128673      0.874305      6.148577
  C      -6.340144      1.332424      7.069626
  C     -10.377785     -0.518254      5.350111
  H      -7.618767      3.900503     -1.385469
  H      -6.866766      5.385842     -0.701900
  H      -6.128872      4.529943     -2.090573
  H      -6.221269      2.174731     -2.627195
  H      -5.593452     -0.205233     -3.041664
  H      -2.708756     -1.379625      3.550967
  H      -4.892745      1.755173      1.431579
  H      -5.696964     11.001592     -1.246361
  H      -4.301360     10.041943     -1.762653
  H      -5.882529      9.801673     -2.569748
  H      -3.963931     10.756382      0.451082
  H      -3.113966     10.799309      2.793735
  H      -5.695990      4.574962      4.137877
  H      -6.415904      7.348084      1.425249
  H     -14.115875     -2.264941      3.262155
  H     -13.187716     -1.074240      2.295655
  H     -14.205927     -0.515239      3.634657
  H     -12.448483      1.027711      3.123089
  H     -10.852128      2.896755      3.567332
  H      -6.659888      1.346733      8.127664
  H     -10.247320     -1.470268      5.864860
  N      -3.031937      2.718957      3.073057
  H      -2.055042      3.010795      3.144932
  H      -3.521281      3.425772      2.512010
  H      -3.074267      1.836494      2.535303
  N      -5.749016      2.058477      3.814054
  N      -6.627299      2.021291      3.098123
92
Coordinates from ORCA-job orca E -6780.230316812064
  N      -3.250036      0.343414      4.644822
  Mo     -4.221355      2.168344      5.024529
  N      -5.123436      1.821495      6.834899
  C      -4.400136      2.407828      7.972306
  C      -2.916552      2.114427      7.822985
  N      -2.448376      2.311164      6.408256
  C      -1.494823      1.222700      6.038721
  C      -2.288002     -0.029414      5.683886
  C      -1.862821      3.662789      6.184564
  C      -2.948886      4.727823      6.090220
  N      -4.078911      4.193162      5.323800
  H      -1.605884     -0.822105      5.338217
  H      -2.823943     -0.410187      6.569184
  H      -0.931712      1.554691      5.156002
  H      -0.779432      1.035103      6.857371
  H      -3.291248      5.047101      7.087848
  H      -2.548815      5.629544      5.599945
  H      -1.136310      3.911081      6.977669
  H      -1.317611      3.613744      5.232882
  H      -4.753299      1.995117      8.930995
  H      -4.586832      3.493521      7.997213
  H      -2.743064      1.062518      8.082787
  H      -2.310289      2.733317      8.503394
  C      -6.238065      4.419042     -1.544311
  C      -5.525207      3.583670     -0.511445
  O      -5.098963      4.087455      0.529274
  C      -5.334759      2.122982     -0.775102
  C      -5.560147      1.508042     -2.018227
  C      -5.308230      0.147433     -2.174745
  C      -4.834006     -0.601553     -1.096912
  F      -4.599374     -1.907522     -1.315991
  C      -4.606207     -0.032487      0.170198
  C      -4.062993     -0.787624      1.356566
  O      -3.789318     -1.988075      1.317033
  N      -3.960848      0.036194      2.475011
  C      -3.319460     -0.401787      3.532519
  C      -4.885426      1.332645      0.283678
  C      -5.481392     10.069152     -1.532327
  C      -5.857476      8.987006     -0.543769
  O      -6.595620      8.061297     -0.876298
  C      -5.309284      9.070171      0.843490
  C      -4.356869     10.032039      1.222226
  C      -3.844910     10.047243      2.516049
  C      -4.281801      9.089119      3.425806
  F      -3.774138      9.129802      4.677684
  C      -5.243558      8.126261      3.097217
  C      -5.741708      7.056502      4.028376
  O      -6.944337      6.806879      4.103597
  N      -4.731489      6.356338      4.674592
  C      -4.915951      5.060095      4.723832
  C      -5.752644      8.144022      1.796706
  C     -13.614634     -1.342813      3.469033
  C     -12.434368     -1.523844      4.398814
  O     -12.242878     -2.595478      4.968052
  C     -11.505687     -0.370492      4.601774
  C     -11.688689      0.866621      3.959780
  C     -10.802924      1.916667      4.181277
  C      -9.721555      1.718247      5.034081
  F      -8.905741      2.770879      5.257781
  C      -9.489278      0.494863      5.682880
  C      -8.323514      0.241790      6.598396
  O      -8.421786     -0.551531      7.538140
  N      -7.155807      0.869878      6.208502
  C      -6.350973      1.322580      7.118100
  C     -10.412288     -0.530170      5.463117
  H      -7.219894      3.984680     -1.785755
  H      -6.362406      5.443640     -1.174962
  H      -5.659207      4.439717     -2.480541
  H      -5.921940      2.084242     -2.870918
  H      -5.467301     -0.355151     -3.129315
  H      -2.788234     -1.370894      3.526885
  H      -4.766352      1.802894      1.251036
  H      -5.761325     11.063666     -1.152530
  H      -4.393420     10.081934     -1.699515
  H      -5.992589      9.879951     -2.481973
  H      -4.005204     10.774375      0.506132
  H      -3.111526     10.788875      2.833372
  H      -5.764900      4.598812      4.200704
  H      -6.502690      7.406174      1.509752
  H     -14.185502     -2.275956      3.430977
  H     -13.276503     -1.076224      2.456270
  H     -14.267724     -0.527376      3.817303
  H     -12.531696      1.021015      3.286129
  H     -10.935132      2.890956      3.709059
  H      -6.650006      1.327481      8.182346
  H     -10.268026     -1.484704      5.970295
  N      -3.126998      2.742863      3.066117
  H      -2.148424      3.032548      3.120164
  H      -3.626600      3.455593      2.522496
  H      -3.182255      1.865899      2.521170
  N      -5.832334      2.080081      3.863209
  N      -6.726153      2.050698      3.169294
92
Coordinates from ORCA-job orca E -6780.230004048879
  N      -3.282267      0.328824      4.634824
  Mo     -4.251642      2.154561      5.015241
  N      -5.145422      1.809595      6.830558
  C      -4.416905      2.397455      7.963813
  C      -2.933326      2.105421      7.807020
  N      -2.472085      2.300182      6.389608
  C      -1.519536      1.211357      6.016521
  C      -2.312960     -0.042473      5.667666
  C      -1.887993      3.651736      6.160004
  C      -2.974796      4.716618      6.069108
  N      -4.110038      4.180879      5.310386
  H      -1.631549     -0.834149      5.317707
  H      -2.842541     -0.424197      6.556614
  H      -0.961859      1.542865      5.129806
  H      -0.799021      1.025582      6.831251
  H      -3.311790      5.037697      7.068087
  H      -2.577850      5.617459      5.574488
  H      -1.157017      3.901676      6.948535
  H      -1.348042      3.601250      5.205243
  H      -4.764445      1.984231      8.924629
  H      -4.605259      3.483090      7.989486
  H      -2.757454      1.053818      8.068042
  H      -2.324343      2.725885      8.483475
  C      -6.086745      4.493277     -1.555901
  C      -5.464860      3.626101     -0.490595
  O      -5.134621      4.097389      0.599272
  C      -5.241751      2.175320     -0.782791
  C      -5.355496      1.600033     -2.059416
  C      -5.079954      0.246747     -2.237734
  C      -4.692309     -0.534564     -1.148545
  F      -4.427450     -1.830731     -1.389313
  C      -4.577089     -0.005924      0.150616
  C      -4.132404     -0.796174      1.354639
  O      -3.807697     -1.983021      1.292901
  N      -4.014075      0.023519      2.474313
  C      -3.357787     -0.414714      3.522117
  C      -4.875828      1.353451      0.284118
  C      -5.503820     10.103742     -1.560983
  C      -5.889355      9.021532     -0.576716
  O      -6.648215      8.114532     -0.908349
  C      -5.318579      9.078973      0.802920
  C      -4.338806     10.015538      1.175859
  C      -3.806604     10.006112      2.462053
  C      -4.251341      9.048493      3.369733
  F      -3.723726      9.064673      4.614367
  C      -5.239314      8.110381      3.046530
  C      -5.744842      7.039635      3.973922
  O      -6.952713      6.837185      4.094978
  N      -4.739653      6.340534      4.627790
  C      -4.939878      5.048225      4.700708
  C      -5.768107      8.153285      1.754355
  C     -13.693781     -1.371512      3.606918
  C     -12.488417     -1.559170      4.503613
  O     -12.284458     -2.632154      5.063291
  C     -11.559278     -0.403783      4.695345
  C     -11.763162      0.838955      4.069671
  C     -10.876749      1.889911      4.279327
  C      -9.774016      1.687516      5.103539
  F      -8.960078      2.743492      5.318809
  C      -9.520863      0.459535      5.734372
  C      -8.332330      0.201931      6.618839
  O      -8.410691     -0.585179      7.565804
  N      -7.178048      0.845865      6.219450
  C      -6.368635      1.304086      7.122492
  C     -10.445199     -0.566422      5.528125
  H      -7.042550      4.067269     -1.895198
  H      -6.245233      5.504964     -1.167180
  H      -5.428122      4.543445     -2.438184
  H      -5.647584      2.201868     -2.920735
  H      -5.153118     -0.224834     -3.217945
  H      -2.825553     -1.383241      3.509593
  H      -4.843221      1.792373      1.273300
  H      -5.756713     11.099712     -1.168381
  H      -4.418295     10.094043     -1.743019
  H      -6.031970      9.934789     -2.505325
  H      -3.981129     10.757112      0.461069
  H      -3.051715     10.727988      2.775034
  H      -5.796650      4.589477      4.188086
  H      -6.538492      7.434567      1.472014
  H     -14.265677     -2.305163      3.575940
  H     -13.384458     -1.097038      2.586858
  H     -14.335265     -0.558888      3.979313
  H     -12.623194      0.996182      3.418503
  H     -11.024516      2.866958      3.820830
  H      -6.659337      1.306721      8.189169
  H     -10.284441     -1.525489      6.023073
  N      -3.164862      2.723295      3.051644
  H      -2.185241      3.010172      3.101398
  H      -3.663976      3.436937      2.509271
  H      -3.225256      1.846367      2.506842
  N      -5.865872      2.064794      3.858468
  N      -6.761111      2.034144      3.167151
92
Coordinates from ORCA-job orca E -6780.230837500930
  N      -3.311943      0.343363      4.637928
  Mo     -4.273676      2.173248      5.015504
  N      -5.164812      1.831883      6.832535
  C      -4.434145      2.420589      7.963809
  C      -2.951540      2.125200      7.805252
  N      -2.491830      2.314938      6.386959
  C      -1.543999      1.222054      6.014831
  C      -2.342213     -0.029620      5.669510
  C      -1.903274      3.663610      6.154439
  C      -2.986351      4.731825      6.066073
  N      -4.126327      4.200510      5.310747
  H      -1.663972     -0.823774      5.319265
  H      -2.871383     -0.408567      6.559789
  H      -0.986890      1.549792      5.126560
  H      -0.822786      1.035665      6.828741
  H      -3.319358      5.054315      7.065865
  H      -2.587643      5.630906      5.569966
  H      -1.169222      3.911700      6.940711
  H      -1.366456      3.610539      5.198116
  H      -4.780469      2.008845      8.925554
  H      -4.620933      3.506425      7.988626
  H      -2.777961      1.074020      8.068836
  H      -2.340124      2.745866      8.479386
  C      -6.099586      4.536159     -1.528093
  C      -5.465164      3.661743     -0.476927
  O      -5.090685      4.131711      0.599110
  C      -5.281138      2.205112     -0.767416
  C      -5.439901      1.626196     -2.037845
  C      -5.192415      0.267528     -2.217091
  C      -4.786998     -0.515317     -1.135331
  F      -4.548350     -1.816384     -1.377424
  C      -4.625986      0.017519      0.157387
  C      -4.149548     -0.770269      1.350606
  O      -3.898356     -1.975472      1.302822
  N      -4.037197      0.043995      2.474541
  C      -3.388160     -0.399237      3.524608
  C      -4.901612      1.381410      0.293437
  C      -5.388686     10.138603     -1.581881
  C      -5.795917      9.060051     -0.601880
  O      -6.568361      8.165310     -0.938695
  C      -5.232627      9.106796      0.781102
  C      -4.241239     10.027992      1.161259
  C      -3.718922     10.010864      2.451187
  C      -4.185158      9.060913      3.355442
  F      -3.667891      9.071657      4.604245
  C      -5.184137      8.137092      3.024558
  C      -5.713956      7.077349      3.950641
  O      -6.924935      6.882034      4.048542
  N      -4.723844      6.362454      4.610051
  C      -4.943971      5.073705      4.692342
  C      -5.702399      8.187531      1.728607
  C     -13.652869     -1.525010      3.620587
  C     -12.448643     -1.674810      4.525397
  O     -12.223341     -2.736658      5.099169
  C     -11.544528     -0.497948      4.705449
  C     -11.772091      0.732791      4.064873
  C     -10.908327      1.804747      4.265431
  C      -9.804423      1.635341      5.095560
  F      -9.012478      2.709234      5.301309
  C      -9.527934      0.420052      5.741641
  C      -8.338978      0.197165      6.634733
  O      -8.401705     -0.594897      7.578910
  N      -7.193633      0.854329      6.229174
  C      -6.384724      1.320832      7.128274
  C     -10.429945     -0.627604      5.543533
  H      -7.074911      4.129924     -1.835094
  H      -6.222838      5.554187     -1.141846
  H      -5.468054      4.565043     -2.430006
  H      -5.743974      2.229528     -2.894120
  H      -5.299908     -0.206928     -3.192893
  H      -2.855789     -1.367673      3.510890
  H      -4.835857      1.823688      1.279903
  H      -5.627033     11.137871     -1.187546
  H      -4.302666     10.112127     -1.759627
  H      -5.915156      9.979967     -2.528841
  H      -3.867216     10.764047      0.449552
  H      -2.956000     10.721574      2.769942
  H      -5.808428      4.623738      4.184695
  H      -6.481831      7.480967      1.440662
  H     -14.203669     -2.471016      3.599355
  H     -13.343641     -1.257073      2.598888
  H     -14.314831     -0.721870      3.979071
  H     -12.632931      0.864487      3.409095
  H     -11.074941      2.773782      3.794912
  H      -6.671964      1.323109      8.195844
  H     -10.251180     -1.577139      6.049853
  N      -3.191833      2.734974      3.048386
  H      -2.210694      3.017330      3.094779
  H      -3.689545      3.450022      2.506032
  H      -3.257958      1.858230      2.504228
  N      -5.891102      2.086698      3.863092
  N      -6.788401      2.056961      3.173994
92
Coordinates from ORCA-job orca E -6780.230961541819
  N      -3.351511      0.378210      4.621625
  Mo     -4.302881      2.210761      5.015300
  N      -5.184114      1.853714      6.833826
  C      -4.448197      2.433679      7.965985
  C      -2.966684      2.137230      7.797633
  N      -2.513863      2.336202      6.378554
  C      -1.571034      1.244330      5.992098
  C      -2.374716     -0.002716      5.643659
  C      -1.922755      3.684659      6.154481
  C      -3.003420      4.755844      6.084079
  N      -4.150485      4.236327      5.330301
  H      -1.701086     -0.796394      5.283633
  H      -2.898321     -0.386121      6.535248
  H      -1.019515      1.577212      5.102334
  H      -0.844774      1.050679      6.799726
  H      -3.329473      5.068276      7.089317
  H      -2.605695      5.658921      5.594800
  H      -1.182748      3.923272      6.938090
  H      -1.392824      3.639409      5.193956
  H      -4.789717      2.014227      8.926028
  H      -4.634093      3.519320      8.000339
  H      -2.793705      1.084034      8.053075
  H      -2.350845      2.752073      8.473076
  C      -6.141958      4.552829     -1.554865
  C      -5.521744      3.676161     -0.497231
  O      -5.159551      4.143852      0.584059
  C      -5.339636      2.219045     -0.785292
  C      -5.473293      1.641078     -2.059113
  C      -5.221718      0.282623     -2.234290
  C      -4.835386     -0.500338     -1.145568
  F      -4.586597     -1.800049     -1.384272
  C      -4.699737      0.031837      0.150272
  C      -4.235739     -0.753157      1.350458
  O      -4.004345     -1.962503      1.313758
  N      -4.109021      0.068646      2.467176
  C      -3.442633     -0.366203      3.509799
  C      -4.982818      1.394336      0.282340
  C      -5.236077     10.134239     -1.596878
  C      -5.666912      9.069237     -0.612050
  O      -6.444447      8.178810     -0.950197
  C      -5.123667      9.125411      0.778393
  C      -4.128106     10.040106      1.162917
  C      -3.626749     10.033637      2.461091
  C      -4.118058      9.100958      3.369689
  F      -3.622162      9.125434      4.626822
  C      -5.121473      8.183286      3.034064
  C      -5.680710      7.145534      3.967914
  O      -6.892792      6.939971      4.016814
  N      -4.708784      6.406460      4.626846
  C      -4.952692      5.121702      4.708206
  C      -5.617975      8.222876      1.729324
  C     -13.627377     -1.677619      3.670518
  C     -12.422453     -1.790349      4.579608
  O     -12.177186     -2.839493      5.169309
  C     -11.535552     -0.597063      4.735275
  C     -11.783428      0.618428      4.074204
  C     -10.935138      1.706444      4.253386
  C      -9.826615      1.568533      5.083343
  F      -9.048808      2.656679      5.266116
  C      -9.530119      0.369001      5.750009
  C      -8.336881      0.178677      6.643693
  O      -8.382755     -0.609865      7.592075
  N      -7.205031      0.857141      6.234933
  C      -6.396553      1.327612      7.132444
  C     -10.416349     -0.695449      5.571786
  H      -7.116211      4.150238     -1.871569
  H      -6.265103      5.572099     -1.171061
  H      -5.501370      4.578247     -2.450411
  H      -5.759333      2.245119     -2.921093
  H      -5.308911     -0.191008     -3.212540
  H      -2.909874     -1.334312      3.492248
  H      -4.942054      1.834500      1.270511
  H      -5.469015     11.139719     -1.214864
  H      -4.148148     10.095018     -1.760412
  H      -5.751725      9.971588     -2.549062
  H      -3.734488     10.763042      0.448596
  H      -2.861668     10.740352      2.783330
  H      -5.826227      4.687258      4.202517
  H      -6.400937      7.521633      1.437999
  H     -14.161578     -2.633479      3.665446
  H     -13.320773     -1.422472      2.644686
  H     -14.303822     -0.879888      4.013738
  H     -12.647869      0.725699      3.418753
  H     -11.117473      2.664794      3.765764
  H      -6.677638      1.319248      8.201566
  H     -10.221962     -1.633040      6.093856
  N      -3.229625      2.788946      3.049731
  H      -2.250098      3.076973      3.096188
  H      -3.732757      3.503010      2.509347
  H      -3.290613      1.914075      2.501814
  N      -5.928683      2.138727      3.873946
  N      -6.830984      2.116779      3.191072
92
Coordinates from ORCA-job orca E -6780.231334043243
  N      -3.397426      0.381205      4.620467
  Mo     -4.338369      2.218897      5.012688
  N      -5.213262      1.866127      6.835109
  C      -4.472882      2.448237      7.963018
  C      -2.992595      2.147062      7.790502
  N      -2.544168      2.339262      6.369156
  C      -1.608067      1.241563      5.982697
  C      -2.418534     -0.002712      5.639354
  C      -1.947738      3.684218      6.138951
  C      -3.023948      4.760048      6.071897
  N      -4.178275      4.245737      5.324305
  H      -1.749275     -0.799309      5.277518
  H      -2.940401     -0.383479      6.533162
  H      -1.058133      1.569837      5.090180
  H      -0.879897      1.046624      6.788327
  H      -3.344008      5.074687      7.078388
  H      -2.624746      5.660675      5.579537
  H      -1.202606      3.921021      6.918291
  H      -1.422987      3.634721      5.175743
  H      -4.811981      2.032058      8.925372
  H      -4.656282      3.534363      7.994721
  H      -2.821920      1.094315      8.049591
  H      -2.372570      2.762600      8.461455
  C      -6.115991      4.613655     -1.544720
  C      -5.518335      3.724771     -0.484563
  O      -5.176514      4.180697      0.608533
  C      -5.331548      2.270556     -0.784486
  C      -5.431411      1.708556     -2.068535
  C      -5.173584      0.352757     -2.254425
  C      -4.813886     -0.443508     -1.166269
  F      -4.554896     -1.739323     -1.415139
  C      -4.712142      0.072117      0.139189
  C      -4.273100     -0.727410      1.339518
  O      -4.066890     -1.941076      1.300107
  N      -4.150036      0.084418      2.463405
  C      -3.488946     -0.358576      3.505534
  C      -5.001947      1.432417      0.281844
  C      -5.141503     10.186011     -1.626991
  C      -5.593337      9.120763     -0.652046
  O      -6.384334      8.246259     -0.999773
  C      -5.052445      9.155642      0.739945
  C      -4.039487     10.047111      1.133635
  C      -3.540385     10.019491      2.432449
  C      -4.051937      9.089249      3.332567
  F      -3.556910      9.093025      4.590313
  C      -5.073259      8.194835      2.987721
  C      -5.653117      7.159186      3.911664
  O      -6.870469      6.991335      3.976073
  N      -4.696278      6.413400      4.583995
  C      -4.964636      5.135305      4.687711
  C      -5.566832      8.255765      1.682826
  C     -13.630851     -1.815004      3.758723
  C     -12.414467     -1.899438      4.655686
  O     -12.145382     -2.938767      5.251846
  C     -11.548429     -0.688841      4.794450
  C     -11.825691      0.517823      4.128685
  C     -10.995987      1.622374      4.293049
  C      -9.876752      1.510431      5.112723
  F      -9.118941      2.614554      5.282572
  C      -9.551022      0.320681      5.783112
  C      -8.346989      0.156409      6.667351
  O      -8.371538     -0.628483      7.619852
  N      -7.229986      0.852797      6.248838
  C      -6.419613      1.330871      7.140875
  C     -10.419226     -0.760952      5.619918
  H      -7.085421      4.217497     -1.883052
  H      -6.242848      5.629626     -1.153799
  H      -5.459263      4.645347     -2.428410
  H      -5.695289      2.323271     -2.930037
  H      -5.234453     -0.108271     -3.240637
  H      -2.955467     -1.326249      3.482912
  H      -4.989197      1.859103      1.276857
  H      -5.357099     11.192115     -1.236842
  H      -4.054118     10.128515     -1.788699
  H      -5.657844     10.040579     -2.581596
  H      -3.629440     10.767593      0.425892
  H      -2.761407     10.707655      2.761579
  H      -5.846132      4.709501      4.188398
  H      -6.362749      7.572198      1.384546
  H     -14.147978     -2.780132      3.766653
  H     -13.339742     -1.562540      2.727750
  H     -14.317445     -1.026559      4.103162
  H     -12.698655      0.605067      3.481527
  H     -11.201254      2.574081      3.802068
  H      -6.694060      1.320788      8.211742
  H     -10.202208     -1.691587      6.145755
  N      -3.271714      2.785921      3.041282
  H      -2.291840      3.073396      3.083606
  H      -3.775532      3.496750      2.497155
  H      -3.334414      1.908828      2.497610
  N      -5.970009      2.151299      3.879492
  N      -6.875741      2.131077      3.201046
92
Coordinates from ORCA-job orca E -6780.231556899709
  N      -3.450738      0.379263      4.617294
  Mo     -4.375764      2.224786      5.008204
  N      -5.243913      1.876334      6.834823
  C      -4.496806      2.458572      7.957973
  C      -3.018464      2.149253      7.780681
  N      -2.575048      2.334333      6.356781
  C      -1.649104      1.228312      5.969787
  C      -2.470635     -0.010523      5.632785
  C      -1.970134      3.674313      6.120357
  C      -3.039283      4.757477      6.058450
  N      -4.202649      4.252516      5.316674
  H      -1.808625     -0.812455      5.269263
  H      -2.991690     -0.386461      6.529171
  H      -1.100436      1.550130      5.074042
  H      -0.919150      1.030035      6.772993
  H      -3.352343      5.073092      7.066833
  H      -2.636701      5.655468      5.564285
  H      -1.218535      3.906969      6.894782
  H      -1.451602      3.619780      5.153982
  H      -4.834411      2.047140      8.922918
  H      -4.674593      3.545632      7.986381
  H      -2.852192      1.096539      8.043027
  H      -2.392469      2.763986      8.446770
  C      -6.053664      4.687155     -1.533065
  C      -5.495965      3.780591     -0.466341
  O      -5.187992      4.219788      0.643609
  C      -5.301218      2.330798     -0.781628
  C      -5.348145      1.791806     -2.078527
  C      -5.081733      0.439746     -2.278458
  C      -4.765539     -0.375821     -1.191269
  F      -4.492459     -1.666292     -1.452820
  C      -4.717301      0.116239      0.126116
  C      -4.322698     -0.704041      1.327521
  O      -4.141098     -1.921283      1.282328
  N      -4.198545      0.097240      2.458142
  C      -3.543747     -0.355446      3.499204
  C      -5.014475      1.473748      0.282533
  C      -5.080605     10.225075     -1.660379
  C      -5.543603      9.159531     -0.691275
  O      -6.349979      8.300521     -1.041391
  C      -4.996118      9.176230      0.698414
  C      -3.967467     10.048929      1.093547
  C      -3.464633     10.005843      2.390558
  C      -3.988471      9.079268      3.287670
  F      -3.489882      9.069621      4.544040
  C      -5.024637      8.202604      2.940989
  C      -5.620349      7.173561      3.862616
  O      -6.840524      7.026146      3.928625
  N      -4.675621      6.418557      4.541016
  C      -4.968951      5.147670      4.663375
  C      -5.521042      8.278769      1.637970
  C     -13.641591     -1.943291      3.858481
  C     -12.410452     -2.001595      4.737414
  O     -12.115247     -3.032162      5.335999
  C     -11.567368     -0.773358      4.861505
  C     -11.878242      0.425856      4.196972
  C     -11.069112      1.547236      4.348114
  C      -9.936894      1.460520      5.153161
  F      -9.202052      2.581669      5.312374
  C      -9.577544      0.279093      5.821141
  C      -8.360948      0.139513      6.692087
  O      -8.361203     -0.645600      7.645254
  N      -7.259957      0.853275      6.261698
  C      -6.443972      1.333065      7.148376
  C     -10.425899     -0.820130      5.671712
  H      -7.013740      4.301367     -1.907772
  H      -6.186973      5.698565     -1.133357
  H      -5.368780      4.726699     -2.395038
  H      -5.577096      2.421895     -2.938876
  H      -5.101531     -0.003102     -3.274596
  H      -3.012757     -1.324441      3.471844
  H      -5.041448      1.881873      1.285965
  H      -5.277554     11.231202     -1.260932
  H      -3.995274     10.151197     -1.829015
  H      -5.604794     10.095668     -2.613041
  H      -3.548252     10.767330      0.388824
  H      -2.673865     10.679859      2.720946
  H      -5.860046      4.733559      4.171297
  H      -6.329173      7.609841      1.339100
  H     -14.140891     -2.917604      3.878424
  H     -13.370509     -1.690316      2.822197
  H     -14.336944     -1.165796      4.209818
  H     -12.761515      0.493937      3.561569
  H     -11.300735      2.493291      3.858539
  H      -6.709514      1.318192      8.221463
  H     -10.183059     -1.744881      6.196883
  N      -3.316558      2.779505      3.030212
  H      -2.334312      3.059566      3.067071
  H      -3.816827      3.492408      2.485849
  H      -3.389223      1.902876      2.487110
  N      -6.013776      2.166289      3.883893
  N      -6.923041      2.150398      3.210104
92
Coordinates from ORCA-job orca E -6780.231733444698
  N      -3.495376      0.389903      4.609038
  Mo     -4.407612      2.240577      5.004493
  N      -5.271929      1.883928      6.831700
  C      -4.522399      2.463588      7.954332
  C      -3.044703      2.150951      7.774444
  N      -2.603783      2.336637      6.349654
  C      -1.684697      1.226498      5.958250
  C      -2.514385     -0.007026      5.621206
  C      -1.993307      3.674157      6.114528
  C      -3.057731      4.762337      6.061117
  N      -4.226859      4.268109      5.319185
  H      -1.857937     -0.812113      5.254488
  H      -3.035389     -0.381867      6.518060
  H      -1.136628      1.547004      5.061574
  H      -0.953867      1.022917      6.759304
  H      -3.367372      5.072112      7.072331
  H      -2.652648      5.661383      5.571330
  H      -1.237320      3.900714      6.886541
  H      -1.479033      3.620438      5.145758
  H      -4.859977      2.052403      8.919405
  H      -4.697393      3.550955      7.982984
  H      -2.880377      1.097651      8.035677
  H      -2.415934      2.763752      8.439630
  C      -6.021287      4.742001     -1.534829
  C      -5.490330      3.824130     -0.464127
  O      -5.204062      4.252844      0.655665
  C      -5.295366      2.376014     -0.786273
  C      -5.297986      1.851997     -2.090097
  C      -5.023801      0.502625     -2.297007
  C      -4.743451     -0.325217     -1.209470
  F      -4.454436     -1.611106     -1.476664
  C      -4.741501      0.151090      0.114331
  C      -4.379975     -0.682032      1.317305
  O      -4.231315     -1.903557      1.273163
  N      -4.247646      0.114577      2.449878
  C      -3.591847     -0.341347      3.488393
  C      -5.046722      1.506372      0.277666
  C      -4.997555     10.263486     -1.688306
  C      -5.474720      9.199264     -0.724875
  O      -6.287761      8.349348     -1.081376
  C      -4.928587      9.202399      0.665343
  C      -3.890228     10.060896      1.066282
  C      -3.390172     10.005414      2.363955
  C      -3.926670      9.081104      3.256202
  F      -3.430383      9.060747      4.513391
  C      -4.972597      8.218356      2.903482
  C      -5.584730      7.193811      3.819445
  O      -6.807487      7.066420      3.883970
  N      -4.653683      6.431868      4.508576
  C      -4.971219      5.168385      4.647755
  C      -5.465466      8.306870      1.599918
  C     -13.657882     -2.066066      3.962245
  C     -12.417313     -2.098921      4.829372
  O     -12.103829     -3.118510      5.437398
  C     -11.584383     -0.861213      4.924123
  C     -11.916039      0.325032      4.246474
  C     -11.116037      1.455919      4.370376
  C      -9.972538      1.392413      5.161687
  F      -9.246768      2.523042      5.293292
  C      -9.592386      0.224644      5.841758
  C      -8.364226      0.108105      6.699156
  O      -8.347109     -0.664111      7.663293
  N      -7.280419      0.843234      6.261593
  C      -6.463237      1.324914      7.147430
  C     -10.431509     -0.884876      5.719195
  H      -6.976413      4.364935     -1.930779
  H      -6.155277      5.751848     -1.131558
  H      -5.319821      4.783169     -2.383609
  H      -5.496451      2.492290     -2.950401
  H      -5.007562      0.072113     -3.298562
  H      -3.063589     -1.311753      3.457715
  H      -5.107840      1.901721      1.285233
  H      -5.183222     11.269994     -1.284733
  H      -3.912857     10.177311     -1.855291
  H      -5.521537     10.144638     -2.642496
  H      -3.461020     10.777865      0.366032
  H      -2.591934     10.668343      2.698823
  H      -5.867686      4.765602      4.156014
  H      -6.281141      7.648921      1.297078
  H     -14.147246     -3.044994      4.001994
  H     -13.399756     -1.825922      2.919556
  H     -14.357135     -1.290347      4.309095
  H     -12.808140      0.375363      3.621910
  H     -11.363390      2.392154      3.869888
  H      -6.721913      1.297809      8.221916
  H     -10.172520     -1.799364      6.254544
  N      -3.350385      2.798557      3.027623
  H      -2.367917      3.077913      3.065055
  H      -3.849381      3.512271      2.482754
  H      -3.424321      1.923412      2.481669
  N      -6.049611      2.192832      3.885714
  N      -6.961039      2.182448      3.214848
92
Coordinates from ORCA-job orca E -6780.231874789593
  N      -3.555346      0.402331      4.607691
  Mo     -4.443515      2.263058      5.008739
  N      -5.299185      1.905767      6.840438
  C      -4.540043      2.480745      7.958808
  C      -3.065532      2.156806      7.771523
  N      -2.631355      2.338152      6.343892
  C      -1.726763      1.218381      5.946484
  C      -2.572587     -0.005589      5.614014
  C      -2.009081      3.669496      6.105816
  C      -3.063018      4.768118      6.062693
  N      -4.241765      4.289374      5.324617
  H      -1.927709     -0.818184      5.243397
  H      -3.092752     -0.374597      6.513693
  H      -1.180464      1.533112      5.046691
  H      -0.993623      1.006526      6.743231
  H      -3.364681      5.075033      7.077124
  H      -2.651905      5.665362      5.574956
  H      -1.245075      3.887337      6.872491
  H      -1.502589      3.612166      5.133144
  H      -4.876332      2.073436      8.925935
  H      -4.706445      3.569378      7.986433
  H      -2.907591      1.102623      8.032830
  H      -2.428422      2.765600      8.432395
  C      -6.017013      4.800149     -1.522625
  C      -5.504927      3.872111     -0.451787
  O      -5.232330      4.290848      0.675418
  C      -5.315247      2.424935     -0.780573
  C      -5.285687      1.913111     -2.088920
  C      -5.010875      0.564711     -2.301641
  C      -4.762258     -0.274146     -1.214833
  F      -4.466522     -1.557869     -1.485752
  C      -4.794948      0.189589      0.112819
  C      -4.465147     -0.655718      1.316546
  O      -4.346434     -1.880269      1.271815
  N      -4.317803      0.136436      2.450095
  C      -3.662712     -0.326198      3.485676
  C      -5.099913      1.544395      0.281668
  C      -4.909661     10.281867     -1.721040
  C      -5.400469      9.224231     -0.757225
  O      -6.228855      8.388251     -1.111644
  C      -4.851638      9.218567      0.631767
  C      -3.799350     10.060851      1.030735
  C      -3.298325      9.997880      2.327555
  C      -3.848065      9.082827      3.221283
  F      -3.350050      9.056032      4.477558
  C      -4.908110      8.236557      2.870703
  C      -5.537699      7.224780      3.788725
  O      -6.762647      7.115189      3.847265
  N      -4.621524      6.451787      4.485787
  C      -4.965421      5.196629      4.640340
  C      -5.401118      8.332243      1.567678
  C     -13.612744     -2.216086      4.004902
  C     -12.373235     -2.211743      4.873929
  O     -12.036321     -3.218380      5.490897
  C     -11.570923     -0.953479      4.959758
  C     -11.931157      0.218798      4.272465
  C     -11.159359      1.369958      4.387850
  C     -10.015206      1.341196      5.180324
  F      -9.317461      2.490256      5.302315
  C      -9.606850      0.188779      5.870075
  C      -8.377766      0.108883      6.730280
  O      -8.338258     -0.671327      7.687658
  N      -7.307412      0.857532      6.281665
  C      -6.483633      1.338016      7.163259
  C     -10.418336     -0.942279      5.755711
  H      -6.969375      4.431165     -1.932684
  H      -6.149397      5.808585     -1.115191
  H      -5.305422      4.842456     -2.362705
  H      -5.458025      2.562513     -2.948029
  H      -4.968224      0.143987     -3.306603
  H      -3.143162     -1.301193      3.451769
  H      -5.186272      1.929578      1.291296
  H      -5.077335     11.290874     -1.315743
  H      -3.827079     10.178128     -1.892051
  H      -5.439011     10.172780     -2.673384
  H      -3.359827     10.770772      0.329784
  H      -2.489076     10.648098      2.660849
  H      -5.868729      4.807150      4.150411
  H      -6.227822      7.687328      1.266884
  H     -14.078941     -3.205688      4.053279
  H     -13.358085     -1.979410      2.960659
  H     -14.331184     -1.454087      4.343433
  H     -12.823545      0.242291      3.646689
  H     -11.429279      2.295783      3.879556
  H      -6.731164      1.299951      8.240004
  H     -10.137244     -1.845710      6.298450
  N      -3.391839      2.814064      3.027864
  H      -2.408013      3.089110      3.061803
  H      -3.888959      3.528736      2.481667
  H      -3.471506      1.938525      2.483088
  N      -6.093397      2.232787      3.901150
  N      -7.009317      2.231609      3.236382
92
Coordinates from ORCA-job orca E -6780.232007564667
  N      -3.602765      0.413687      4.604167
  Mo     -4.476991      2.279781      5.007789
  N      -5.329021      1.917346      6.841062
  C      -4.567247      2.491434      7.957890
  C      -3.093763      2.163461      7.768703
  N      -2.661820      2.341703      6.339752
  C      -1.765829      1.215947      5.940301
  C      -2.621356     -0.001724      5.608832
  C      -2.032311      3.669275      6.100773
  C      -3.080071      4.773707      6.063702
  N      -4.262330      4.305295      5.324137
  H      -1.983381     -0.819108      5.236932
  H      -3.143143     -0.367003      6.509053
  H      -1.218692      1.526994      5.039753
  H      -1.033017      0.998695      6.735864
  H      -3.379492      5.076193      7.080064
  H      -2.664474      5.671012      5.580066
  H      -1.264290      3.881811      6.865005
  H      -1.529554      3.610209      5.126255
  H      -4.903778      2.086380      8.925858
  H      -4.730767      3.580482      7.983896
  H      -2.937917      1.109300      8.031098
  H      -2.453761      2.771605      8.427331
  C      -6.005536      4.866022     -1.501790
  C      -5.503553      3.928886     -0.434726
  O      -5.239085      4.337344      0.698394
  C      -5.310675      2.485015     -0.774864
  C      -5.254449      1.988476     -2.088235
  C      -4.975199      0.642623     -2.311310
  C      -4.749508     -0.208675     -1.229210
  F      -4.446488     -1.489249     -1.507685
  C      -4.810431      0.239664      0.102468
  C      -4.506218     -0.620062      1.302741
  O      -4.411218     -1.846267      1.252084
  N      -4.356676      0.162816      2.442061
  C      -3.710854     -0.309551      3.478535
  C      -5.117654      1.592604      0.281568
  C      -4.829597     10.282782     -1.761113
  C      -5.335001      9.233050     -0.796118
  O      -6.179519      8.412012     -1.147964
  C      -4.785168      9.220252      0.592417
  C      -3.720592     10.047844      0.989678
  C      -3.220934      9.980428      2.286676
  C      -3.784481      9.075994      3.182632
  F      -3.287355      9.045749      4.439123
  C      -4.856721      8.244343      2.833927
  C      -5.505037      7.248133      3.755665
  O      -6.731521      7.145358      3.794226
  N      -4.604670      6.465200      4.462903
  C      -4.968342      5.216260      4.626699
  C      -5.347453      8.343900      1.530131
  C     -13.606227     -2.326206      4.067667
  C     -12.355232     -2.307823      4.920110
  O     -11.996563     -3.311728      5.529586
  C     -11.573088     -1.036634      5.004712
  C     -11.961465      0.133573      4.328734
  C     -11.208071      1.297091      4.441631
  C     -10.053946      1.282938      5.219670
  F      -9.374578      2.442595      5.340862
  C      -9.617630      0.133832      5.897350
  C      -8.375841      0.070058      6.740945
  O      -8.315827     -0.704952      7.701835
  N      -7.325735      0.844317      6.286582
  C      -6.503207      1.331610      7.166828
  C     -10.411674     -1.010275      5.787025
  H      -6.954401      4.500773     -1.922727
  H      -6.140269      5.871265     -1.087689
  H      -5.287440      4.914692     -2.335730
  H      -5.409060      2.648116     -2.942923
  H      -4.911106      0.233860     -3.320086
  H      -3.195734     -1.286833      3.441898
  H      -5.223999      1.965389      1.293868
  H      -4.979137     11.294517     -1.355285
  H      -3.749451     10.160971     -1.935234
  H      -5.363463     10.182780     -2.711977
  H      -3.270852     10.749974      0.287429
  H      -2.402318     10.619450      2.618766
  H      -5.873836      4.835543      4.133984
  H      -6.184203      7.711252      1.231187
  H     -14.057791     -3.322483      4.118177
  H     -13.368741     -2.081877      3.021139
  H     -14.331006     -1.575944      4.418666
  H     -12.861558      0.145671      3.714016
  H     -11.499966      2.221296      3.942558
  H      -6.741805      1.278407      8.244872
  H     -10.108395     -1.911843      6.320835
  N      -3.426570      2.824982      3.024900
  H      -2.442494      3.099307      3.057663
  H      -3.922998      3.537953      2.475178
  H      -3.507045      1.948117      2.482670
  N      -6.130053      2.259597      3.904731
  N      -7.047933      2.263744      3.242531
92
Coordinates from ORCA-job orca E -6780.232114947418
  N      -3.652976      0.435920      4.607634
  Mo     -4.506636      2.310417      5.014453
  N      -5.355471      1.943623      6.849167
  C      -4.589455      2.513929      7.964800
  C      -3.117839      2.177973      7.772940
  N      -2.687880      2.352829      6.342639
  C      -1.804011      1.219007      5.939367
  C      -2.672865      0.010312      5.609459
  C      -2.046910      3.674744      6.103484
  C      -3.084954      4.788168      6.073308
  N      -4.271457      4.333730      5.331873
  H      -2.044933     -0.813965      5.235816
  H      -3.196261     -0.349225      6.511070
  H      -1.256201      1.525449      5.037642
  H      -1.071342      0.993749      6.732784
  H      -3.381302      5.086599      7.091708
  H      -2.662118      5.684530      5.594352
  H      -1.274067      3.879006      6.865162
  H      -1.548376      3.613038      5.126941
  H      -4.926881      2.110967      8.933341
  H      -4.747361      3.603746      7.990482
  H      -2.966897      1.123193      8.035724
  H      -2.473112      2.783237      8.429539
  C      -6.013031      4.918244     -1.483996
  C      -5.518875      3.974197     -0.419459
  O      -5.235626      4.379570      0.710248
  C      -5.350756      2.527311     -0.760032
  C      -5.301822      2.031768     -2.074056
  C      -5.042251      0.682321     -2.299296
  C      -4.828777     -0.173374     -1.218299
  F      -4.542501     -1.457702     -1.497664
  C      -4.883405      0.273997      0.113758
  C      -4.589775     -0.591466      1.312556
  O      -4.522528     -1.819450      1.263578
  N      -4.419689      0.190171      2.449592
  C      -3.773300     -0.287356      3.483018
  C      -5.171262      1.630926      0.295499
  C      -4.742012     10.286668     -1.794387
  C      -5.270187      9.255460     -0.821611
  O      -6.133976      8.451818     -1.166909
  C      -4.710918      9.231934      0.562955
  C      -3.624927     10.035587      0.951576
  C      -3.118853      9.959400      2.245571
  C      -3.697261      9.069876      3.147077
  F      -3.193031      9.031143      4.400470
  C      -4.790406      8.262194      2.806908
  C      -5.457817      7.284141      3.733922
  O      -6.686085      7.205156      3.770310
  N      -4.574018      6.491781      4.451470
  C      -4.959309      5.250334      4.623702
  C      -5.286771      8.370440      1.505899
  C     -13.542119     -2.463495      4.068598
  C     -12.296239     -2.416070      4.927400
  O     -11.913446     -3.413364      5.533066
  C     -11.543029     -1.127597      5.014284
  C     -11.956851      0.033762      4.338152
  C     -11.230900      1.214303      4.453089
  C     -10.078032      1.225799      5.232989
  F      -9.425964      2.400625      5.356448
  C      -9.616293      0.086622      5.910353
  C      -8.373399      0.051261      6.754069
  O      -8.297903     -0.720000      7.716897
  N      -7.339058      0.845506      6.296818
  C      -6.519430      1.339881      7.176810
  C     -10.383791     -1.075369      5.798444
  H      -6.971729      4.568361     -1.895890
  H      -6.126139      5.927154     -1.071951
  H      -5.301538      4.952405     -2.324408
  H      -5.446203      2.695130     -2.927627
  H      -4.983278      0.274357     -3.308691
  H      -3.269781     -1.270682      3.446023
  H      -5.270880      2.003588      1.308784
  H      -4.863501     11.304066     -1.393478
  H      -3.666120     10.135962     -1.972442
  H      -5.282512     10.195631     -2.742394
  H      -3.164021     10.725991      0.244985
  H      -2.283842     10.580215      2.571300
  H      -5.867814      4.880100      4.128608
  H      -6.139988      7.756866      1.214068
  H     -13.969991     -3.470469      4.115543
  H     -13.305330     -2.212304      3.023485
  H     -14.286476     -1.731370      4.416710
  H     -12.855898      0.025664      3.721898
  H     -11.543342      2.132036      3.954403
  H      -6.751755      1.274865      8.255520
  H     -10.060432     -1.969885      6.332264
  N      -3.454338      2.849269      3.030668
  H      -2.468892      3.118768      3.063009
  H      -3.946763      3.563943      2.479385
  H      -3.539895      1.972375      2.489165
  N      -6.162725      2.305843      3.915695
  N      -7.082307      2.318698      3.256014
92
Coordinates from ORCA-job orca E -6780.232218031151
  N      -3.709378      0.460524      4.618234
  Mo     -4.538006      2.345464      5.026390
  N      -5.380796      1.974753      6.864018
  C      -4.609807      2.542907      7.976866
  C      -3.140449      2.197793      7.781571
  N      -2.713918      2.365983      6.348971
  C      -1.845720      1.221450      5.942777
  C      -2.731219      0.023680      5.617202
  C      -2.058518      3.680190      6.106792
  C      -3.084457      4.804573      6.083333
  N      -4.275212      4.365489      5.340273
  H      -2.116182     -0.809747      5.242648
  H      -3.256410     -0.327037      6.521323
  H      -1.297304      1.520545      5.038943
  H      -1.113156      0.987377      6.733698
  H      -3.377152      5.099691      7.103695
  H      -2.652722      5.699004      5.608741
  H      -1.279456      3.875433      6.864554
  H      -1.565681      3.613324      5.127668
  H      -4.947573      2.144095      8.947046
  H      -4.761538      3.633556      8.000279
  H      -2.994614      1.142888      8.046814
  H      -2.489970      2.801227      8.434076
  C      -6.046209      4.965835     -1.456841
  C      -5.549806      4.017166     -0.397704
  O      -5.255718      4.418044      0.731018
  C      -5.406534      2.567515     -0.738288
  C      -5.373272      2.071093     -2.052467
  C      -5.136091      0.717720     -2.279185
  C      -4.929411     -0.140742     -1.199123
  F      -4.664129     -1.429586     -1.478881
  C      -4.968396      0.307841      0.132899
  C      -4.678929     -0.561539      1.330174
  O      -4.631896     -1.790425      1.282333
  N      -4.489008      0.219017      2.464589
  C      -3.845282     -0.264670      3.496442
  C      -5.234435      1.668907      0.316478
  C      -4.656492     10.289500     -1.827290
  C      -5.203595      9.276324     -0.846054
  O      -6.097654      8.500812     -1.178398
  C      -4.632642      9.241652      0.533465
  C      -3.521500     10.016436      0.909759
  C      -3.006072      9.930006      2.199356
  C      -3.600309      9.058901      3.108689
  F      -3.086023      9.010356      4.357590
  C      -4.718382      8.280537      2.780993
  C      -5.405531      7.323214      3.714748
  O      -6.635179      7.272110      3.752104
  N      -4.539483      6.521297      4.443090
  C      -4.945249      5.287444      4.621656
  C      -5.223442      8.399304      1.484144
  C     -13.457295     -2.598747      4.045329
  C     -12.219559     -2.522782      4.913791
  O     -11.822804     -3.509202      5.528131
  C     -11.495027     -1.218111      5.004698
  C     -11.926841     -0.067833      4.320857
  C     -11.227924      1.128595      4.439339
  C     -10.083727      1.166675      5.231040
  F      -9.457568      2.355137      5.357550
  C      -9.604413      0.039721      5.916179
  C      -8.367363      0.034782      6.769394
  O      -8.284331     -0.727520      7.738552
  N      -7.345559      0.845566      6.312048
  C      -6.531563      1.348675      7.193350
  C     -10.345309     -1.139018      5.800322
  H      -7.012331      4.624137     -1.858251
  H      -6.145300      5.976572     -1.045429
  H      -5.343459      4.992727     -2.304871
  H      -5.512359      2.736817     -2.905043
  H      -5.089093      0.308944     -3.288854
  H      -3.356002     -1.255256      3.461079
  H      -5.320956      2.043014      1.330375
  H      -4.742910     11.310999     -1.427750
  H      -3.587712     10.106298     -2.017281
  H      -5.210479     10.212707     -2.768746
  H      -3.048702     10.691948      0.196658
  H      -2.151559     10.528616      2.515937
  H      -5.856541      4.927112      4.124442
  H      -6.095995      7.808870      1.202325
  H     -13.866072     -3.613646      4.093727
  H     -13.216881     -2.348580      3.000770
  H     -14.218528     -1.879442      4.383325
  H     -12.819130     -0.097122      3.695524
  H     -11.554943      2.037949      3.934815
  H      -6.759570      1.273515      8.272267
  H     -10.007724     -2.024599      6.340284
  N      -3.484832      2.870618      3.038095
  H      -2.497740      3.134352      3.068053
  H      -3.973035      3.585825      2.483289
  H      -3.577060      1.992101      2.500660
  N      -6.199586      2.357210      3.935748
  N      -7.122727      2.379653      3.281216
92
Coordinates from ORCA-job orca E -6780.232315455506
  N      -3.767315      0.485082      4.633596
  Mo     -4.570064      2.381071      5.040110
  N      -5.403031      2.007819      6.882334
  C      -4.626163      2.575579      7.990507
  C      -3.159233      2.221939      7.790518
  N      -2.738501      2.381099      6.354728
  C      -1.887441      1.224841      5.946871
  C      -2.790364      0.038083      5.629185
  C      -2.068177      3.686547      6.106347
  C      -3.081659      4.822059      6.088640
  N      -4.276747      4.397079      5.345519
  H      -2.189224     -0.805014      5.254043
  H      -3.315879     -0.302347      6.537160
  H      -1.339716      1.514592      5.039600
  H      -1.154044      0.983012      6.734672
  H      -3.369939      5.115424      7.110721
  H      -2.641352      5.713775      5.616797
  H      -1.281916      3.873475      6.858799
  H      -1.582494      3.612668      5.124128
  H      -4.962734      2.182276      8.963387
  H      -4.772114      3.666955      8.010245
  H      -3.017369      1.167627      8.060094
  H      -2.502526      2.825243      8.436792
  C      -6.091753      4.999522     -1.434905
  C      -5.601470      4.047585     -0.376279
  O      -5.292780      4.447490      0.749125
  C      -5.474775      2.596154     -0.716081
  C      -5.459192      2.096781     -2.029547
  C      -5.240805      0.740047     -2.255522
  C      -5.034785     -0.118437     -1.175276
  F      -4.788840     -1.411378     -1.453959
  C      -5.055141      0.333674      0.156002
  C      -4.764139     -0.535888      1.353246
  O      -4.725162     -1.765109      1.306739
  N      -4.559211      0.245251      2.484435
  C      -3.920013     -0.243734      3.516276
  C      -5.303183      1.697981      0.338823
  C      -4.561738     10.284290     -1.859863
  C      -5.134645      9.294920     -0.869049
  O      -6.048525      8.539602     -1.194290
  C      -4.558019      9.251572      0.507894
  C      -3.426626     10.000821      0.875572
  C      -2.906936      9.906785      2.162758
  C      -3.516901      9.053073      3.078130
  F      -2.997145      8.997482      4.324340
  C      -4.655016      8.300165      2.759292
  C      -5.359953      7.360572      3.697729
  O      -6.590396      7.329257      3.731801
  N      -4.510134      6.550932      4.436215
  C      -4.931715      5.323544      4.617875
  C      -5.164031      8.427155      1.464553
  C     -13.351581     -2.715141      3.986921
  C     -12.121248     -2.618835      4.863623
  O     -11.697236     -3.605003      5.460044
  C     -11.434584     -1.295941      4.981784
  C     -11.895433     -0.146017      4.316692
  C     -11.232022      1.067884      4.461396
  C     -10.093545      1.123502      5.260324
  F      -9.503202      2.326954      5.415648
  C      -9.585345     -0.002304      5.926328
  C      -8.351827      0.013909      6.784623
  O      -8.256701     -0.750726      7.750702
  N      -7.345571      0.845922      6.330539
  C      -6.538380      1.357664      7.213880
  C     -10.291656     -1.199278      5.785132
  H      -7.063769      4.667542     -1.830190
  H      -6.176818      6.012922     -1.026937
  H      -5.393217      5.015595     -2.286583
  H      -5.598045      2.762611     -2.882102
  H      -5.208279      0.328651     -3.264708
  H      -3.444929     -1.241365      3.484296
  H      -5.376686      2.074855      1.352334
  H      -4.619143     11.311262     -1.469103
  H      -3.498746     10.070107     -2.050150
  H      -5.119552     10.214757     -2.799596
  H      -2.941908     10.662022      0.157145
  H      -2.036940     10.486001      2.473145
  H      -5.845386      4.971166      4.119250
  H      -6.052021      7.857007      1.189649
  H     -13.731016     -3.742053      4.014888
  H     -13.112990     -2.440080      2.948198
  H     -14.135184     -2.024068      4.332802
  H     -12.783450     -0.189246      3.686038
  H     -11.582904      1.977037      3.972633
  H      -6.761215      1.271136      8.292992
  H      -9.931652     -2.084401      6.311140
  N      -3.518903      2.884541      3.043088
  H      -2.529998      3.141915      3.068013
  H      -4.003526      3.598643      2.483054
  H      -3.619227      2.002668      2.513328
  N      -6.238746      2.406389      3.960210
  N      -7.166806      2.437310      3.312853
92
Coordinates from ORCA-job orca E -6780.232403722513
  N      -3.829911      0.511455      4.645228
  Mo     -4.606050      2.418708      5.049697
  N      -5.429191      2.041358      6.895623
  C      -4.647065      2.607700      7.999820
  C      -3.182471      2.245612      7.795430
  N      -2.767311      2.396513      6.356681
  C      -1.933637      1.228551      5.946892
  C      -2.853896      0.053156      5.636675
  C      -2.081583      3.692774      6.102770
  C      -3.081961      4.839934      6.090532
  N      -4.282166      4.429921      5.347829
  H      -2.266462     -0.798647      5.259656
  H      -3.378772     -0.278688      6.548307
  H      -1.387157      1.509223      5.035981
  H      -1.199146      0.978511      6.731141
  H      -3.365570      5.131930      7.114305
  H      -2.633034      5.728595      5.621148
  H      -1.288365      3.870225      6.850176
  H      -1.603071      3.612350      5.117492
  H      -4.982665      2.219011      8.974998
  H      -4.787092      3.699807      8.016673
  H      -3.044748      1.191850      8.069138
  H      -2.519733      2.848453      8.435865
  C      -6.107828      5.044729     -1.417235
  C      -5.632693      4.085147     -0.358767
  O      -5.312305      4.480981      0.764822
  C      -5.532833      2.631383     -0.697621
  C      -5.536010      2.128911     -2.010039
  C      -5.343328      0.768012     -2.234401
  C      -5.143750     -0.091666     -1.153818
  F      -4.923390     -1.389286     -1.431737
  C      -5.145878      0.363634      0.176642
  C      -4.859401     -0.506752      1.374505
  O      -4.835451     -1.736563      1.330350
  N      -4.637166      0.275007      2.501736
  C      -3.999915     -0.219697      3.531935
  C      -5.369206      1.732369      0.357835
  C      -4.457470     10.284440     -1.890356
  C      -5.052173      9.313211     -0.894457
  O      -5.985200      8.579666     -1.214817
  C      -4.476184      9.263510      0.482676
  C      -3.328218      9.989134      0.846262
  C      -2.809574      9.888871      2.133361
  C      -3.437306      9.052579      3.052842
  F      -2.916617      8.991012      4.298341
  C      -4.592030      8.323222      2.738221
  C      -5.315769      7.400298      3.679152
  O      -6.546719      7.386702      3.707785
  N      -4.482258      6.582296      4.426734
  C      -4.920571      5.361972      4.610990
  C      -5.099328      8.456632      1.443252
  C     -13.257252     -2.846686      3.964908
  C     -12.030214     -2.724991      4.842923
  O     -11.581021     -3.704236      5.432312
  C     -11.378863     -1.385457      4.972721
  C     -11.868353     -0.242550      4.316359
  C     -11.237023      0.987083      4.472435
  C     -10.102092      1.065626      5.274511
  F      -9.542731      2.282457      5.441537
  C      -9.566030     -0.052191      5.931963
  C      -8.335807     -0.009635      6.793925
  O      -8.226752     -0.772774      7.759814
  N      -7.348023      0.845236      6.342657
  C      -6.549834      1.368706      7.228124
  C     -10.240350     -1.265775      5.779361
  H      -7.086883      4.730301     -1.809502
  H      -6.173047      6.060119     -1.011008
  H      -5.411123      5.046615     -2.270632
  H      -5.668926      2.795226     -2.863155
  H      -5.326063      0.353980     -3.242866
  H      -3.540200     -1.224618      3.502184
  H      -5.429806      2.112346      1.371073
  H      -4.490977     11.314391     -1.504685
  H      -3.399834     10.044942     -2.080229
  H      -5.017441     10.223116     -2.829375
  H      -2.829853     10.636222      0.124325
  H      -1.926790     10.449991      2.440890
  H      -5.836591      5.018838      4.109958
  H      -5.999876      7.904837      1.171606
  H     -13.609976     -3.883279      3.985081
  H     -13.025471     -2.558433      2.928173
  H     -14.058314     -2.178303      4.315086
  H     -12.753721     -0.303900      3.683407
  H     -11.610477      1.890666      3.990234
  H      -6.767777      1.271270      8.307286
  H      -9.858782     -2.145452      6.299338
  N      -3.557697      2.899703      3.044402
  H      -2.565922      3.146379      3.063750
  H      -4.036335      3.615944      2.481837
  H      -3.671066      2.016306      2.519911
  N      -6.280530      2.457437      3.978886
  N      -7.212962      2.496995      3.338375
92
Coordinates from ORCA-job orca E -6780.232506345871
  N      -3.897628      0.541071      4.659539
  Mo     -4.642762      2.461338      5.061974
  N      -5.453770      2.076041      6.910934
  C      -4.667098      2.640286      8.011614
  C      -3.204956      2.269364      7.802493
  N      -2.796168      2.412166      6.360547
  C      -1.982322      1.231467      5.947597
  C      -2.922006      0.069281      5.645282
  C      -2.093081      3.698011      6.101428
  C      -3.078294      4.858526      6.095212
  N      -4.284033      4.465857      5.352406
  H      -2.349802     -0.791180      5.264636
  H      -3.444851     -0.254822      6.560956
  H      -1.438157      1.502445      5.032315
  H      -1.246171      0.971601      6.727125
  H      -3.357119      5.148813      7.120806
  H      -2.619608      5.743732      5.628942
  H      -1.292506      3.863713      6.843573
  H      -1.622484      3.611140      5.112808
  H      -5.001840      2.255762      8.988879
  H      -4.800683      3.733167      8.025989
  H      -3.071445      1.216202      8.080417
  H      -2.535897      2.871651      8.436741
  C      -6.118796      5.081111     -1.416800
  C      -5.661975      4.116849     -0.354555
  O      -5.335288      4.511707      0.767601
  C      -5.591899      2.660021     -0.687090
  C      -5.614312      2.150048     -1.996456
  C      -5.449067      0.784488     -2.213811
  C      -5.256739     -0.072832     -1.129913
  F      -5.062993     -1.375562     -1.403037
  C      -5.240161      0.389853      0.198047
  C      -4.958710     -0.477477      1.399401
  O      -4.948848     -1.707846      1.360337
  N      -4.721283      0.307354      2.521172
  C      -4.086825     -0.192457      3.550762
  C      -5.437763      1.763537      0.372174
  C      -4.360263     10.283351     -1.915730
  C      -4.976541      9.333337     -0.912531
  O      -5.926163      8.619067     -1.227244
  C      -4.398943      9.278055      0.463906
  C      -3.234205      9.979582      0.821105
  C      -2.714767      9.873970      2.107455
  C      -3.358512      9.056396      3.032700
  F      -2.834661      8.989520      4.276556
  C      -4.529908      8.351032      2.724495
  C      -5.270188      7.445645      3.669791
  O      -6.501328      7.448871      3.696088
  N      -4.450875      6.618526      4.423313
  C      -4.904530      5.404711      4.607057
  C      -5.037221      8.489731      1.429959
  C     -13.162391     -2.970767      3.942856
  C     -11.934975     -2.826288      4.816724
  O     -11.460027     -3.798991      5.396779
  C     -11.318706     -1.471619      4.958766
  C     -11.837698     -0.335192      4.314318
  C     -11.237050      0.908407      4.481837
  C     -10.103802      1.007993      5.283879
  F      -9.573415      2.236497      5.461357
  C      -9.539624     -0.102326      5.930588
  C      -8.312478     -0.036282      6.795505
  O      -8.188879     -0.800936      7.758720
  N      -7.344695      0.844032      6.351379
  C      -6.558163      1.378413      7.241646
  C     -10.183025     -1.330782      5.766358
  H      -7.103932      4.784850     -1.807846
  H      -6.164221      6.098970     -1.014631
  H      -5.421952      5.065832     -2.269883
  H      -5.740249      2.813488     -2.852905
  H      -5.447836      0.364381     -3.219908
  H      -3.643433     -1.204772      3.523607
  H      -5.485746      2.150009      1.383729
  H      -4.370701     11.316712     -1.537938
  H      -3.308316     10.018860     -2.103900
  H      -4.921728     10.227344     -2.854187
  H      -2.723448     10.611692      0.094572
  H      -1.819023     10.416768      2.410388
  H      -5.822064      5.071431      4.101680
  H      -5.950496      7.956502      1.163405
  H     -13.488212     -4.016194      3.954444
  H     -12.942641     -2.666934      2.907947
  H     -13.978548     -2.326228      4.302773
  H     -12.721766     -0.413015      3.681292
  H     -11.633331      1.806630      4.008001
  H      -6.773180      1.269025      8.320216
  H      -9.779777     -2.205779      6.277832
  N      -3.598112      2.915631      3.048186
  H      -2.603341      3.150502      3.061323
  H      -4.070332      3.633938      2.482660
  H      -3.726107      2.030391      2.530044
  N      -6.322234      2.513492      3.999301
  N      -7.259319      2.562605      3.366273
92
Coordinates from ORCA-job orca E -6780.232617061833
  N      -3.974380      0.573366      4.678206
  Mo     -4.680764      2.509605      5.079589
  N      -5.474987      2.111471      6.931179
  C      -4.683691      2.672540      8.028410
  C      -3.224485      2.291777      7.812603
  N      -2.824669      2.426615      6.366768
  C      -2.034884      1.231583      5.947877
  C      -2.997495      0.085270      5.655205
  C      -2.101914      3.700538      6.102125
  C      -3.068923      4.876847      6.103167
  N      -4.281096      4.504952      5.359948
  H      -2.443100     -0.784030      5.268387
  H      -3.515660     -0.231780      6.576067
  H      -1.495528      1.491898      5.026591
  H      -1.295558      0.959541      6.720203
  H      -3.342307      5.165216      7.130810
  H      -2.598786      5.757794      5.640519
  H      -1.293006      3.851667      6.838121
  H      -1.640821      3.607305      5.109517
  H      -5.017105      2.291469      9.007631
  H      -4.809862      3.766265      8.041118
  H      -3.095280      1.239160      8.094523
  H      -2.547863      2.893115      8.439550
  C      -6.116350      5.111520     -1.431480
  C      -5.689646      4.144127     -0.359068
  O      -5.357013      4.541238      0.760525
  C      -5.652024      2.684080     -0.680804
  C      -5.692056      2.163480     -1.985578
  C      -5.556643      0.793026     -2.191435
  C      -5.374895     -0.059421     -1.101717
  F      -5.209706     -1.367526     -1.366825
  C      -5.340980      0.413693      0.222357
  C      -5.068713     -0.447765      1.429929
  O      -5.075430     -1.678640      1.398537
  N      -4.816460      0.342296      2.544622
  C      -4.185548     -0.162256      3.574489
  C      -5.510840      1.792670      0.384884
  C      -4.278263     10.279164     -1.938050
  C      -4.907314      9.345832     -0.927181
  O      -5.875470      8.652728     -1.231715
  C      -4.326760      9.289896      0.448208
  C      -3.146803      9.970011      0.796249
  C      -2.625019      9.862940      2.081590
  C      -3.281777      9.065629      3.015326
  F      -2.753277      8.997274      4.257106
  C      -4.468672      8.382454      2.716404
  C      -5.222174      7.496184      3.669319
  O      -6.453016      7.515694      3.697946
  N      -4.414227      6.659973      4.426110
  C      -4.881685      5.451883      4.606707
  C      -4.977504      8.522181      1.422527
  C     -13.063997     -3.085682      3.916098
  C     -11.837060     -2.920179      4.786822
  O     -11.334281     -3.887589      5.352112
  C     -11.253568     -1.552579      4.940133
  C     -11.800645     -0.422743      4.308041
  C     -11.227961      0.832633      4.485611
  C     -10.095128      0.951631      5.285362
  F      -9.590714      2.190241      5.469747
  C      -9.504663     -0.151138      5.922010
  C      -8.280804     -0.064782      6.789719
  O      -8.142160     -0.835255      7.746633
  N      -7.333856      0.843240      6.358536
  C      -6.561477      1.386177      7.256959
  C     -10.119577     -1.392342      5.747203
  H      -7.107385      4.839802     -1.825470
  H      -6.136835      6.132842     -1.036404
  H      -5.415403      5.070808     -2.280392
  H      -5.808536      2.821288     -2.847724
  H      -5.570968      0.364308     -3.193796
  H      -3.760178     -1.182309      3.549709
  H      -5.547613      2.188092      1.393568
  H      -4.268625     11.314564     -1.565842
  H      -3.232145      9.994858     -2.129520
  H      -4.844947     10.228172     -2.873649
  H      -2.625666     10.586064      0.063352
  H      -1.717221     10.389282      2.377616
  H      -5.799460      5.128988      4.094386
  H      -5.902392      8.005362      1.163281
  H     -13.361284     -4.139631      3.914985
  H     -12.857198     -2.761907      2.884571
  H     -13.895363     -2.468149      4.288344
  H     -12.684266     -0.515479      3.676368
  H     -11.645850      1.725341      4.019978
  H      -6.775481      1.262691      8.334123
  H      -9.696162     -2.263124      6.249422
  N      -3.643963      2.930924      3.056084
  H      -2.645826      3.151543      3.060597
  H      -4.109231      3.652012      2.488183
  H      -3.790645      2.043825      2.545546
  N      -6.364605      2.574218      4.024520
  N      -7.306846      2.633941      3.400229
92
Coordinates from ORCA-job orca E -6780.232720523857
  N      -4.048439      0.602733      4.689683
  Mo     -4.719341      2.552248      5.093091
  N      -5.499311      2.144382      6.947448
  C      -4.702052      2.701831      8.041153
  C      -3.246077      2.311283      7.817719
  N      -2.855578      2.439643      6.368501
  C      -2.087719      1.232691      5.942922
  C      -3.070445      0.100761      5.658867
  C      -2.116611      3.703420      6.098920
  C      -3.067536      4.892931      6.107813
  N      -4.285469      4.540002      5.364383
  H      -2.531986     -0.776424      5.267408
  H      -3.584693     -0.209180      6.584388
  H      -1.553196      1.484340      5.016383
  H      -1.345552      0.949527      6.708431
  H      -3.335623      5.179090      7.137469
  H      -2.587108      5.769984      5.648470
  H      -1.300262      3.842168      6.829036
  H      -1.664363      3.605350      5.102653
  H      -5.033673      2.323139      9.021953
  H      -4.821256      3.796241      8.053362
  H      -3.121274      1.258791      8.102071
  H      -2.561624      2.910541      8.438037
  C      -6.121476      5.149369     -1.437641
  C      -5.716021      4.178936     -0.359448
  O      -5.381500      4.575377      0.759927
  C      -5.705578      2.717268     -0.674297
  C      -5.755749      2.191417     -1.976691
  C      -5.644811      0.817873     -2.176075
  C      -5.476899     -0.032863     -1.082693
  F      -5.334968     -1.344729     -1.342582
  C      -5.433431      0.445568      0.239136
  C      -5.174520     -0.414599      1.450592
  O      -5.204855     -1.645302      1.425050
  N      -4.905493      0.376822      2.560195
  C      -4.277635     -0.132985      3.589498
  C      -5.579472      1.828075      0.395221
  C      -4.178456     10.273562     -1.962586
  C      -4.827550      9.360495     -0.945867
  O      -5.804978      8.679697     -1.248487
  C      -4.248392      9.301125      0.430031
  C      -3.056570      9.961743      0.775122
  C      -2.537427      9.852070      2.061312
  C      -3.208494      9.071421      2.998960
  F      -2.681374      9.000369      4.241104
  C      -4.407391      8.408192      2.702895
  C      -5.176616      7.539737      3.659264
  O      -6.406889      7.577106      3.685124
  N      -4.383171      6.694798      4.422526
  C      -4.866866      5.493367      4.603431
  C      -4.913043      8.550283      1.408037
  C     -12.970225     -3.209530      3.909505
  C     -11.743379     -3.019471      4.775451
  O     -11.218182     -3.976895      5.337346
  C     -11.193666     -1.638796      4.935337
  C     -11.768425     -0.519540      4.308983
  C     -11.225721      0.748328      4.491928
  C     -10.095438      0.891195      5.291215
  F      -9.620213      2.140486      5.479639
  C      -9.478670     -0.199717      5.923450
  C      -8.257623     -0.088432      6.792314
  O      -8.100855     -0.861966      7.744165
  N      -7.332207      0.844929      6.368489
  C      -6.569455      1.395370      7.271300
  C     -10.063569     -1.454611      5.742953
  H      -7.116433      4.895779     -1.833638
  H      -6.123560      6.172452     -1.046445
  H      -5.418727      5.090916     -2.283887
  H      -5.861295      2.846759     -2.842125
  H      -5.667814      0.384751     -3.176407
  H      -3.868074     -1.159524      3.565491
  H      -5.609071      2.228230      1.402321
  H      -4.152146     11.311838     -1.599277
  H      -3.136806      9.969527     -2.148023
  H      -4.742848     10.224292     -2.899670
  H      -2.524043     10.564633      0.039475
  H      -1.620504     10.363614      2.355164
  H      -5.785290      5.180940      4.085474
  H      -5.846831      8.048465      1.151164
  H     -13.242131     -4.270230      3.904172
  H     -12.776139     -2.875089      2.878976
  H     -13.814451     -2.614176      4.289173
  H     -12.650079     -0.630650      3.677560
  H     -11.665311      1.632702      4.030347
  H      -6.777932      1.257712      8.347735
  H      -9.619503     -2.317735      6.240506
  N      -3.692675      2.948492      3.061149
  H      -2.691706      3.156038      3.057145
  H      -4.152072      3.673407      2.493134
  H      -3.856697      2.061292      2.555619
  N      -6.407587      2.629587      4.046190
  N      -7.354250      2.699455      3.429529
92
Coordinates from ORCA-job orca E -6780.232844684534
  N      -4.126994      0.628910      4.696882
  Mo     -4.758533      2.592170      5.107459
  N      -5.522686      2.176870      6.965043
  C      -4.717544      2.729333      8.054915
  C      -3.265732      2.327422      7.820766
  N      -2.887565      2.449995      6.367876
  C      -2.143561      1.231565      5.931924
  C      -3.146633      0.114298      5.657343
  C      -2.133666      3.704311      6.092640
  C      -3.068118      4.906665      6.109642
  N      -4.292243      4.573436      5.366074
  H      -2.623657     -0.770493      5.261875
  H      -3.655901     -0.187966      6.588186
  H      -1.616217      1.475701      4.999247
  H      -1.397104      0.936288      6.688512
  H      -3.330239      5.191730      7.141099
  H      -2.576604      5.778815      5.652676
  H      -1.309896      3.831651      6.816431
  H      -1.690621      3.602015      5.092651
  H      -5.046807      2.351180      9.036653
  H      -4.828967      3.824389      8.068796
  H      -3.145918      1.274621      8.106361
  H      -2.571642      2.923156      8.433696
  C      -6.120578      5.182149     -1.459725
  C      -5.740221      4.211788     -0.371869
  O      -5.410069      4.609807      0.748433
  C      -5.753766      2.748493     -0.676915
  C      -5.804049      2.216924     -1.977105
  C      -5.713978      0.840838     -2.168886
  C      -5.566523     -0.006827     -1.070113
  F      -5.443333     -1.322239     -1.322266
  C      -5.523070      0.477662      0.249231
  C      -5.284700     -0.381556      1.465858
  O      -5.349149     -1.610929      1.448344
  N      -4.996395      0.409797      2.570422
  C      -4.371709     -0.105259      3.599233
  C      -5.648560      1.863011      0.397814
  C      -4.079030     10.276406     -1.979895
  C      -4.744529      9.377714     -0.960951
  O      -5.728908      8.707072     -1.263999
  C      -4.168894      9.314806      0.416168
  C      -2.968630      9.959788      0.761819
  C      -2.454806      9.848626      2.050023
  C      -3.139477      9.081808      2.989261
  F      -2.617892      9.008601      4.233519
  C      -4.346740      8.434589      2.692223
  C      -5.131281      7.583535      3.651073
  O      -6.360293      7.642379      3.675737
  N      -4.352703      6.728586      4.419536
  C      -4.854179      5.533908      4.600384
  C      -4.846797      8.577696      1.395460
  C     -12.879299     -3.333375      3.918235
  C     -11.658461     -3.116266      4.786737
  O     -11.115010     -4.061277      5.352007
  C     -11.137930     -1.724045      4.943969
  C     -11.735215     -0.619059      4.312677
  C     -11.219929      0.660421      4.492698
  C     -10.094286      0.830043      5.293229
  F      -9.647094      2.089591      5.477816
  C      -9.455711     -0.245117      5.930699
  C      -8.237578     -0.107095      6.799524
  O      -8.060037     -0.883403      7.745514
  N      -7.334274      0.851591      6.382734
  C      -6.578067      1.406635      7.288334
  C     -10.013560     -1.513072      5.752754
  H      -7.117367      4.945372     -1.861280
  H      -6.106068      6.207522     -1.074177
  H      -5.413212      5.103858     -2.300317
  H      -5.894339      2.869134     -2.846580
  H      -5.737247      0.402747     -3.167089
  H      -3.977080     -1.137643      3.574030
  H      -5.677380      2.268218      1.402878
  H      -4.040031     11.315931     -1.621310
  H      -3.040953      9.957502     -2.160370
  H      -4.640815     10.230406     -2.918725
  H      -2.425105     10.552213      0.025706
  H      -1.531463     10.348398      2.344057
  H      -5.773630      5.233622      4.076940
  H      -5.786690      8.087815      1.138109
  H     -13.127949     -4.399703      3.912869
  H     -12.691016     -2.994040      2.888341
  H     -13.737241     -2.757144      4.296997
  H     -12.613302     -0.750531      3.680285
  H     -11.677644      1.533875      4.027876
  H      -6.778247      1.254208      8.364240
  H      -9.552024     -2.365676      6.252509
  N      -3.748262      2.964577      3.066882
  H      -2.744766      3.159155      3.051878
  H      -4.203185      3.694279      2.501162
  H      -3.930532      2.077971      2.565782
  N      -6.450333      2.680866      4.068259
  N      -7.400980      2.760761      3.458709
92
Coordinates from ORCA-job orca E -6780.232972272759
  N      -4.197161      0.650511      4.700418
  Mo     -4.794533      2.623974      5.119310
  N      -5.548926      2.206839      6.980158
  C      -4.735865      2.754451      8.066669
  C      -3.288142      2.341355      7.823865
  N      -2.920006      2.457973      6.368119
  C      -2.197275      1.229509      5.924230
  C      -3.217884      0.125959      5.656914
  C      -2.153109      3.703424      6.087055
  C      -3.073074      4.916509      6.110499
  N      -4.301770      4.601013      5.365972
  H      -2.708509     -0.767057      5.262050
  H      -3.726210     -0.165994      6.591627
  H      -1.674229      1.467168      4.987467
  H      -1.448904      0.922925      6.674405
  H      -3.330622      5.200665      7.143244
  H      -2.570774      5.783835      5.656024
  H      -1.323313      3.821989      6.805457
  H      -1.717593      3.596222      5.084266
  H      -5.063840      2.377290      9.049183
  H      -4.840064      3.850011      8.081754
  H      -3.173804      1.288257      8.110864
  H      -2.585324      2.933288      8.430458
  C      -6.132639      5.222767     -1.463928
  C      -5.772012      4.250701     -0.370741
  O      -5.442157      4.647087      0.750305
  C      -5.799050      2.786972     -0.672782
  C      -5.841819      2.255621     -1.973431
  C      -5.763648      0.878692     -2.164533
  C      -5.635575      0.030498     -1.063829
  F      -5.521226     -1.286521     -1.312862
  C      -5.599610      0.515195      0.255356
  C      -5.380279     -0.347490      1.473621
  O      -5.476261     -1.574624      1.460230
  N      -5.072952      0.439452      2.575720
  C      -4.453370     -0.081689      3.604469
  C      -5.712858      1.901532      0.403401
  C      -3.990676     10.270977     -2.002482
  C      -4.670356      9.386944     -0.980095
  O      -5.667562      8.733711     -1.279549
  C      -4.094716      9.318773      0.396653
  C      -2.884150      9.945737      0.739869
  C      -2.371984      9.831364      2.028444
  C      -3.068886      9.079186      2.970575
  F      -2.549848      9.002021      4.215578
  C      -4.286316      8.450313      2.675759
  C      -5.086105      7.618245      3.638447
  O      -6.313447      7.702385      3.662334
  N      -4.324349      6.753647      4.412954
  C      -4.845387      5.567128      4.595646
  C      -4.784319      8.596286      1.378573
  C     -12.787145     -3.448141      3.919793
  C     -11.576460     -3.205056      4.795852
  O     -11.017348     -4.137818      5.365906
  C     -11.085939     -1.802019      4.954863
  C     -11.705118     -0.710530      4.320562
  C     -11.219304      0.579978      4.502142
  C     -10.100597      0.774347      5.307024
  F      -9.683856      2.043499      5.494118
  C      -9.439797     -0.286159      5.945982
  C      -8.224586     -0.122155      6.813654
  O      -8.026358     -0.898401      7.755427
  N      -7.343452      0.859228      6.399418
  C      -6.589363      1.416937      7.305097
  C      -9.969146     -1.566420      5.766675
  H      -7.130613      4.998267     -1.869785
  H      -6.105266      6.249345     -1.081928
  H      -5.422301      5.130999     -2.300695
  H      -5.917256      2.908853     -2.843469
  H      -5.780274      0.440443     -3.162786
  H      -4.071797     -1.119001      3.578517
  H      -5.746110      2.306981      1.408176
  H      -3.932254     11.310411     -1.646301
  H      -2.958866      9.933004     -2.184265
  H      -4.555010     10.233297     -2.940155
  H      -2.331082     10.526827      0.001858
  H      -1.440637     10.317403      2.320251
  H      -5.767270      5.279332      4.069393
  H      -5.731821      8.120578      1.123054
  H     -13.013622     -4.519481      3.913258
  H     -12.600174     -3.104612      2.891093
  H     -13.659272     -2.890419      4.293770
  H     -12.577745     -0.861128      3.684937
  H     -11.694766      1.443300      4.036128
  H      -6.778111      1.250396      8.380951
  H      -9.489584     -2.408491      6.267280
  N      -3.795674      2.979963      3.072325
  H      -2.790189      3.163553      3.049310
  H      -4.245685      3.714393      2.508604
  H      -3.992158      2.094582      2.573807
  N      -6.489520      2.726769      4.087656
  N      -7.442405      2.816631      3.482942
92
Coordinates from ORCA-job orca E -6780.233077195971
  N      -4.274397      0.666897      4.705005
  Mo     -4.833637      2.650202      5.133186
  N      -5.576181      2.239593      7.000085
  C      -4.751097      2.782204      8.080299
  C      -3.309090      2.354426      7.826114
  N      -2.954335      2.461047      6.366500
  C      -2.257119      1.219957      5.915853
  C      -3.297898      0.132650      5.659364
  C      -2.172998      3.695171      6.074180
  C      -3.076179      4.920483      6.102396
  N      -4.311596      4.623870      5.360574
  H      -2.804637     -0.771287      5.268683
  H      -3.806092     -0.143902      6.598907
  H      -1.738978      1.448652      4.974170
  H      -1.506763      0.900625      6.658816
  H      -3.326247      5.207104      7.136187
  H      -2.561766      5.780409      5.647264
  H      -1.335629      3.805893      6.785019
  H      -1.747330      3.579077      5.068206
  H      -5.076344      2.408438      9.064978
  H      -4.846187      3.878371      8.094936
  H      -3.201723      1.301512      8.116787
  H      -2.594832      2.942239      8.423249
  C      -6.138425      5.274114     -1.450948
  C      -5.798661      4.296819     -0.356031
  O      -5.479741      4.686979      0.770421
  C      -5.836079      2.833633     -0.661044
  C      -5.864227      2.306976     -1.964102
  C      -5.796368      0.929975     -2.159404
  C      -5.693320      0.077873     -1.059190
  F      -5.586747     -1.239993     -1.308589
  C      -5.672086      0.558428      0.261589
  C      -5.478464     -0.311279      1.479588
  O      -5.607759     -1.535226      1.466798
  N      -5.151400      0.467297      2.581044
  C      -4.541746     -0.062863      3.610862
  C      -5.774043      1.944952      0.413852
  C      -3.919034     10.254150     -2.029801
  C      -4.613259      9.391358     -0.999090
  O      -5.628481      8.761902     -1.289182
  C      -4.031217      9.316029      0.374477
  C      -2.806448      9.919921      0.708717
  C      -2.289771      9.801045      1.995056
  C      -2.996898      9.067092      2.943857
  F      -2.474324      8.984023      4.186956
  C      -4.228206      8.461549      2.658049
  C      -5.041140      7.651722      3.629106
  O      -6.265871      7.766428      3.658247
  N      -4.296335      6.773935      4.404426
  C      -4.838428      5.596794      4.588823
  C      -4.730247      8.611652      1.362890
  C     -12.677530     -3.557400      3.907629
  C     -11.491659     -3.285408      4.808677
  O     -10.918324     -4.204829      5.385967
  C     -11.030266     -1.872262      4.967346
  C     -11.665535     -0.795960      4.322644
  C     -11.209369      0.505125      4.505023
  C     -10.102832      0.724965      5.320601
  F      -9.716012      2.003164      5.509272
  C      -9.425045     -0.319570      5.967656
  C      -8.216666     -0.128617      6.838703
  O      -8.000829     -0.901505      7.779083
  N      -7.356553      0.873119      6.425701
  C      -6.601267      1.431670      7.329782
  C      -9.926045     -1.611449      5.787750
  H      -7.134602      5.058999     -1.866339
  H      -6.104040      6.300063     -1.067898
  H      -5.421480      5.176188     -2.281284
  H      -5.920220      2.964607     -2.832239
  H      -5.800978      0.495072     -3.159231
  H      -4.174989     -1.105542      3.584687
  H      -5.817231      2.347472      1.419536
  H      -3.831642     11.293054     -1.678017
  H      -2.897439      9.889495     -2.217828
  H      -4.490925     10.227690     -2.963237
  H      -2.245569     10.486561     -0.034594
  H      -1.347241     10.269575      2.279466
  H      -5.766150      5.324164      4.064618
  H      -5.688224      8.153914      1.114130
  H     -12.879042     -4.633644      3.897321
  H     -12.477814     -3.209755      2.882733
  H     -13.570035     -3.020436      4.263568
  H     -12.528010     -0.966550      3.678207
  H     -11.698095      1.357254      4.032212
  H      -6.775542      1.251923      8.405968
  H      -9.432112     -2.441313      6.294692
  N      -3.851156      2.985035      3.075718
  H      -2.843282      3.153597      3.041126
  H      -4.294919      3.725845      2.515403
  H      -4.066686      2.101510      2.581035
  N      -6.534622      2.769781      4.114349
  N      -7.490658      2.869988      3.516082
92
Coordinates from ORCA-job orca E -6780.233150768228
  N      -4.343454      0.695049      4.719504
  Mo     -4.867060      2.686825      5.152100
  N      -5.602426      2.278716      7.022402
  C      -4.768501      2.815454      8.098320
  C      -3.331250      2.373888      7.837416
  N      -2.984796      2.471810      6.375088
  C      -2.311402      1.218595      5.920568
  C      -3.371632      0.148482      5.672241
  C      -2.187100      3.693515      6.074811
  C      -3.072962      4.931474      6.106393
  N      -4.313376      4.654082      5.365498
  H      -2.895367     -0.765735      5.284249
  H      -3.880367     -0.114748      6.615394
  H      -1.795651      1.438468      4.975457
  H      -1.561387      0.886154      6.658244
  H      -3.317612      5.219195      7.141187
  H      -2.546343      5.784718      5.652638
  H      -1.343749      3.793904      6.780018
  H      -1.769550      3.569163      5.066449
  H      -5.093003      2.445815      9.084863
  H      -4.854543      3.912251      8.111614
  H      -3.231156      1.321278      8.131877
  H      -2.608066      2.957754      8.427552
  C      -6.167493      5.302557     -1.448681
  C      -5.845382      4.325205     -0.348652
  O      -5.507683      4.715425      0.772107
  C      -5.907990      2.861101     -0.646389
  C      -5.949264      2.328677     -1.946676
  C      -5.903739      0.949943     -2.135903
  C      -5.808744      0.102003     -1.031886
  F      -5.722544     -1.218555     -1.274779
  C      -5.774752      0.588372      0.286505
  C      -5.586287     -0.278579      1.507555
  O      -5.740067     -1.499905      1.502787
  N      -5.235342      0.499425      2.601413
  C      -4.628872     -0.035550      3.630763
  C      -5.855990      1.976874      0.432929
  C      -3.844858     10.228195     -2.054710
  C      -4.553003      9.391243     -1.012296
  O      -5.590378      8.792376     -1.288217
  C      -3.963283      9.311491      0.357813
  C      -2.721560      9.887087      0.678957
  C      -2.198260      9.764036      1.962292
  C      -2.916229      9.053976      2.921062
  F      -2.385979      8.965334      4.160616
  C      -4.164306      8.477170      2.648607
  C      -4.989807      7.691256      3.629494
  O      -6.211480      7.834639      3.665473
  N      -4.261601      6.801628      4.405871
  C      -4.822714      5.634133      4.590408
  C      -4.672279      8.631443      1.356138
  C     -12.537679     -3.655212      3.846332
  C     -11.366681     -3.359612      4.759010
  O     -10.778245     -4.267676      5.339319
  C     -10.948298     -1.935505      4.938679
  C     -11.610009     -0.870391      4.302605
  C     -11.193688      0.441125      4.504503
  C     -10.099720      0.682621      5.331023
  F      -9.752821      1.969404      5.540277
  C      -9.395672     -0.350095      5.969143
  C      -8.197221     -0.135254      6.847740
  O      -7.966829     -0.907613      7.785108
  N      -7.360456      0.889600      6.443103
  C      -6.610685      1.450607      7.350892
  C      -9.858010     -1.653315      5.770455
  H      -7.170614      5.106542     -1.857198
  H      -6.107515      6.330462     -1.074438
  H      -5.457240      5.182572     -2.282161
  H      -5.997225      2.983505     -2.817391
  H      -5.918879      0.510588     -3.133622
  H      -4.280248     -1.084519      3.608777
  H      -5.890122      2.384951      1.436807
  H      -3.724152     11.266196     -1.710242
  H      -2.836079      9.833219     -2.250464
  H      -4.426458     10.212881     -2.982381
  H      -2.152570     10.434296     -0.072673
  H      -1.242340     10.210977      2.236541
  H      -5.754688      5.375516      4.066386
  H      -5.643101      8.195822      1.117534
  H     -12.710939     -4.736398      3.825539
  H     -12.338896     -3.294434      2.825736
  H     -13.446521     -3.144411      4.199025
  H     -12.462029     -1.058136      3.649061
  H     -11.703690      1.284689      4.038814
  H      -6.774731      1.255548      8.426004
  H      -9.342850     -2.474257      6.270719
  N      -3.890951      3.000002      3.087223
  H      -2.880860      3.153492      3.046155
  H      -4.326109      3.746317      2.527387
  H      -4.123297      2.118062      2.596609
  N      -6.572009      2.826684      4.142579
  N      -7.529651      2.938547      3.549154
92
Coordinates from ORCA-job orca E -6780.233199553933
  N      -4.416365      0.724385      4.736629
  Mo     -4.906694      2.723728      5.168253
  N      -5.633196      2.318599      7.042919
  C      -4.789167      2.850394      8.112622
  C      -3.357101      2.394511      7.844903
  N      -3.019205      2.482423      6.379718
  C      -2.369218      1.217040      5.924343
  C      -3.448390      0.164009      5.685481
  C      -2.204688      3.690430      6.070194
  C      -3.072248      4.941304      6.105108
  N      -4.319529      4.682412      5.369103
  H      -2.989964     -0.759300      5.297509
  H      -3.955780     -0.088283      6.632404
  H      -1.855962      1.426746      4.975550
  H      -1.619797      0.873277      6.657468
  H      -3.308910      5.231274      7.141235
  H      -2.535051      5.787318      5.650319
  H      -1.354606      3.779541      6.768747
  H      -1.796917      3.557131      5.058954
  H      -5.111587      2.487065      9.102272
  H      -4.865236      3.947903      8.122482
  H      -3.264356      1.342618      8.144210
  H      -2.624848      2.974853      8.427211
  C      -6.200998      5.352247     -1.419786
  C      -5.885153      4.369393     -0.323250
  O      -5.537546      4.753930      0.796483
  C      -5.975805      2.906519     -0.620430
  C      -6.036336      2.373348     -1.919593
  C      -6.017681      0.993762     -2.107270
  C      -5.930551      0.145304     -1.002931
  F      -5.871195     -1.176785     -1.245231
  C      -5.878073      0.632289      0.314753
  C      -5.696583     -0.235716      1.536219
  O      -5.870187     -1.454588      1.533811
  N      -5.324917      0.538096      2.625767
  C      -4.722440     -0.005379      3.653108
  C      -5.932481      2.022358      0.459689
  C      -3.754540     10.190916     -2.088482
  C      -4.482365      9.385825     -1.034602
  O      -5.538263      8.815335     -1.300199
  C      -3.887542      9.299423      0.333007
  C      -2.628240      9.841819      0.643040
  C      -2.101092      9.712582      1.924213
  C      -2.832899      9.029075      2.891761
  F      -2.296897      8.934017      4.128441
  C      -4.098290      8.485585      2.630593
  C      -4.939125      7.725858      3.619460
  O      -6.157160      7.897298      3.658689
  N      -4.229739      6.823959      4.398532
  C      -4.811741      5.668395      4.588527
  C      -4.609366      8.646206      1.340035
  C     -12.380547     -3.769434      3.789360
  C     -11.233566     -3.442578      4.721285
  O     -10.621814     -4.335506      5.301147
  C     -10.862688     -2.007225      4.915207
  C     -11.551252     -0.958370      4.281151
  C     -11.178122      0.364073      4.497502
  C     -10.099756      0.632872      5.335842
  F      -9.793655      1.927905      5.558549
  C      -9.369558     -0.382586      5.972147
  C      -8.184749     -0.137559      6.861661
  O      -7.942864     -0.904231      7.801033
  N      -7.370898      0.907304      6.462020
  C      -6.626193      1.473713      7.371894
  C      -9.789357     -1.697753      5.759574
  H      -7.209737      5.170824     -1.820898
  H      -6.123683      6.378972     -1.045906
  H      -5.498829      5.223195     -2.258646
  H      -6.077978      3.028050     -2.790801
  H      -6.048758      0.553872     -3.104385
  H      -4.392713     -1.060447      3.633663
  H      -5.952935      2.432286      1.463248
  H      -3.600218     11.228076     -1.755058
  H      -2.759367      9.763332     -2.285394
  H      -4.341251     10.184237     -3.013019
  H      -2.048829     10.367540     -0.115966
  H      -1.131562     10.134473      2.190238
  H      -5.748728      5.423492      4.066689
  H      -5.593682      8.236777      1.110280
  H     -12.516955     -4.855489      3.757452
  H     -12.178854     -3.394216      2.774526
  H     -13.311085     -3.291901      4.132103
  H     -12.390534     -1.167718      3.617713
  H     -11.709786      1.194995      4.033463
  H      -6.780305      1.266981      8.446252
  H      -9.253402     -2.506055      6.258621
  N      -3.939410      3.012139      3.093760
  H      -2.927036      3.147181      3.044983
  H      -4.364931      3.764415      2.534487
  H      -4.192032      2.133160      2.607987
  N      -6.617940      2.885792      4.172117
  N      -7.578835      3.009467      3.586279
92
Coordinates from ORCA-job orca E -6780.233164304868
  N      -4.496700      0.736566      4.769101
  Mo     -4.938110      2.742824      5.209272
  N      -5.649571      2.383890      7.098067
  C      -4.776091      2.900586      8.150958
  C      -3.358395      2.408901      7.864911
  N      -3.040799      2.475722      6.394060
  C      -2.428855      1.190337      5.937018
  C      -3.534898      0.162976      5.716882
  C      -2.205542      3.662299      6.059491
  C      -3.045772      4.932040      6.086840
  N      -4.310625      4.697590      5.370674
  H      -3.101301     -0.776859      5.339176
  H      -4.041174     -0.064900      6.670533
  H      -1.921500      1.385404      4.982023
  H      -1.678436      0.828451      6.660477
  H      -3.261447      5.241929      7.122197
  H      -2.492227      5.758729      5.616143
  H      -1.345366      3.743820      6.746318
  H      -1.813539      3.506045      5.045495
  H      -5.093585      2.551795      9.147352
  H      -4.826597      3.999520      8.154209
  H      -3.283427      1.358349      8.174149
  H      -2.604682      2.978780      8.429984
  C      -6.288181      5.372435     -1.372479
  C      -5.959535      4.386510     -0.283067
  O      -5.576559      4.766933      0.826103
  C      -6.088326      2.924266     -0.571796
  C      -6.184778      2.384957     -1.865841
  C      -6.202819      1.004219     -2.045524
  C      -6.118774      0.160757     -0.937277
  F      -6.098116     -1.164013     -1.171611
  C      -6.031896      0.653923      0.376393
  C      -5.856209     -0.210960      1.600660
  O      -6.073566     -1.423207      1.611591
  N      -5.437608      0.557578      2.675699
  C      -4.835275      0.004113      3.698723
  C      -6.046661      2.045796      0.513829
  C      -3.722931     10.096029     -2.120118
  C      -4.458525      9.340757     -1.035292
  O      -5.532972      8.792676     -1.272387
  C      -3.841910      9.263052      0.323136
  C      -2.562975      9.775747      0.600997
  C      -2.016054      9.654956      1.874944
  C      -2.748173      9.007714      2.866564
  F      -2.193047      8.919369      4.095862
  C      -4.032211      8.495104      2.638090
  C      -4.873413      7.771092      3.654668
  O      -6.081330      7.994213      3.733358
  N      -4.179501      6.840736      4.410572
  C      -4.790930      5.702632      4.607149
  C      -4.563001      8.647814      1.354694
  C     -12.078783     -3.827450      3.585779
  C     -11.024055     -3.462368      4.607209
  O     -10.439160     -4.333556      5.245433
  C     -10.715531     -2.015382      4.824400
  C     -11.396838     -0.988503      4.148990
  C     -11.082184      0.345374      4.389091
  C     -10.065189      0.647327      5.290029
  F      -9.814460      1.951795      5.531809
  C      -9.340915     -0.345570      5.967765
  C      -8.204525     -0.065511      6.908434
  O      -7.979534     -0.820855      7.861339
  N      -7.399771      0.992072      6.524652
  C      -6.643497      1.543380      7.435419
  C      -9.705761     -1.673033      5.732574
  H      -7.312275      5.208271     -1.740827
  H      -6.179923      6.398857     -1.005565
  H      -5.615941      5.229410     -2.233444
  H      -6.225875      3.036681     -2.739442
  H      -6.262995      0.559928     -3.039325
  H      -4.535026     -1.059496      3.686545
  H      -6.038071      2.463699      1.514444
  H      -3.525562     11.134435     -1.814609
  H      -2.747221      9.628772     -2.324728
  H      -4.326546     10.088561     -3.033684
  H      -1.983714     10.271505     -0.178133
  H      -1.031104     10.055581      2.115903
  H      -5.744816      5.486738      4.103646
  H      -5.562518      8.262591      1.149915
  H     -12.176815     -4.917321      3.546687
  H     -11.804935     -3.447660      2.589698
  H     -13.049801     -3.379783      3.847393
  H     -12.184896     -1.224279      3.433647
  H     -11.611329      1.159935      3.894186
  H      -6.781895      1.325159      8.509571
  H      -9.172155     -2.463280      6.262009
  N      -3.995775      2.997859      3.115953
  H      -2.979659      3.089155      3.048411
  H      -4.399277      3.772402      2.572095
  H      -4.295592      2.132583      2.631400
  N      -6.659615      2.944520      4.237556
  N      -7.622968      3.081977      3.658952
92
Coordinates from ORCA-job orca E -6780.233276158958
  N      -4.504159      0.750306      4.771870
  Mo     -4.943460      2.759872      5.202649
  N      -5.657326      2.382652      7.087100
  C      -4.791688      2.902110      8.144271
  C      -3.371652      2.414402      7.863970
  N      -3.048432      2.484076      6.394273
  C      -2.434371      1.200172      5.938379
  C      -3.540169      0.172232      5.714576
  C      -2.210341      3.670769      6.066438
  C      -3.049245      4.941319      6.097060
  N      -4.309548      4.707792      5.373257
  H      -3.106636     -0.764076      5.328666
  H      -4.044032     -0.063797      6.667631
  H      -1.925604      1.395076      4.984046
  H      -1.685424      0.840036      6.664082
  H      -3.270474      5.245283      7.132882
  H      -2.495323      5.770980      5.632301
  H      -1.351756      3.747263      6.755820
  H      -1.816093      3.518945      5.052469
  H      -5.111962      2.552049      9.139429
  H      -4.844317      4.000961      8.147321
  H      -3.295589      1.363542      8.171634
  H      -2.621791      2.985432      8.432914
  C      -6.264058      5.372468     -1.393594
  C      -5.951069      4.389417     -0.296430
  O      -5.567195      4.772819      0.811623
  C      -6.093540      2.927673     -0.578126
  C      -6.202763      2.383995     -1.869465
  C      -6.233258      1.002767     -2.042645
  C      -6.147828      0.162520     -0.931926
  F      -6.138838     -1.162922     -1.162575
  C      -6.047721      0.660070      0.379124
  C      -5.868806     -0.200956      1.605767
  O      -6.081254     -1.413921      1.618463
  N      -5.452318      0.571163      2.679723
  C      -4.848356      0.018439      3.701943
  C      -6.052078      2.052716      0.510023
  C      -3.688900     10.140191     -2.115595
  C      -4.426183      9.369701     -1.042701
  O      -5.499556      8.823849     -1.289051
  C      -3.816330      9.281827      0.318209
  C      -2.538479      9.791800      0.606242
  C      -1.998529      9.661637      1.882142
  C      -2.736466      9.009176      2.866196
  F      -2.187113      8.912080      4.097197
  C      -4.019487      8.498732      2.627159
  C      -4.867201      7.771470      3.634641
  O      -6.077457      7.984568      3.698714
  N      -4.174468      6.846839      4.400952
  C      -4.783286      5.707083      4.597010
  C      -4.542790      8.659697      1.341640
  C     -12.105106     -3.866395      3.631789
  C     -11.026629     -3.498136      4.627468
  O     -10.419656     -4.368094      5.246236
  C     -10.718079     -2.050372      4.837420
  C     -11.413457     -1.026084      4.172170
  C     -11.097960      0.308715      4.405176
  C     -10.068048      0.614739      5.289692
  F      -9.815981      1.919676      5.524310
  C      -9.331380     -0.374956      5.958413
  C      -8.187635     -0.090175      6.888930
  O      -7.956115     -0.844166      7.841563
  N      -7.390182      0.972172      6.504221
  C      -6.644455      1.532708      7.418343
  C      -9.695272     -1.703709      5.729491
  H      -7.288032      5.219145     -1.766920
  H      -6.145877      6.399419     -1.031102
  H      -5.588533      5.215781     -2.249527
  H      -6.244610      3.031344     -2.746231
  H      -6.303385      0.554718     -3.034132
  H      -4.550291     -1.045856      3.688937
  H      -6.034088      2.473854      1.508982
  H      -3.499152     11.176334     -1.797780
  H      -2.709571      9.680594     -2.320080
  H      -4.287844     10.139251     -3.032286
  H      -1.954766     10.292927     -0.166068
  H      -1.014425     10.059365      2.131298
  H      -5.731559      5.485699      4.085050
  H      -5.541338      8.276072      1.129208
  H     -12.198904     -4.956727      3.593314
  H     -11.858418     -3.483166      2.629935
  H     -13.071128     -3.423864      3.918826
  H     -12.213295     -1.264830      3.471035
  H     -11.637504      1.120759      3.917427
  H      -6.788799      1.314566      8.491724
  H      -9.153420     -2.492999      6.251992
  N      -3.993367      3.007813      3.113432
  H      -2.977750      3.107364      3.050901
  H      -4.400858      3.773594      2.559819
  H      -4.283309      2.136388      2.634642
  N      -6.661336      2.959334      4.223773
  N      -7.624185      3.099407      3.645063
92
Coordinates from ORCA-job orca E -6780.233303018214
  N      -4.513867      0.757278      4.780113
  Mo     -4.947772      2.768715      5.205727
  N      -5.663491      2.395009      7.090765
  C      -4.796291      2.911899      8.147485
  C      -3.378239      2.417970      7.868322
  N      -3.053378      2.486087      6.398788
  C      -2.441901      1.200712      5.944726
  C      -3.549765      0.175192      5.719966
  C      -2.211001      3.669778      6.071352
  C      -3.045338      4.943201      6.100887
  N      -4.305942      4.712723      5.376530
  H      -3.118550     -0.760764      5.330756
  H      -4.052743     -0.063101      6.673034
  H      -1.931456      1.393812      4.990912
  H      -1.694686      0.840037      6.671876
  H      -3.266250      5.248762      7.136275
  H      -2.488923      5.770807      5.635496
  H      -1.352609      3.743388      6.761314
  H      -1.816694      3.516137      5.057629
  H      -5.118397      2.564625      9.143060
  H      -4.843540      4.010988      8.148903
  H      -3.306808      1.366778      8.175883
  H      -2.626619      2.986046      8.437925
  C      -6.285027      5.374710     -1.386033
  C      -5.967826      4.391932     -0.289710
  O      -5.568716      4.775225      0.813052
  C      -6.126415      2.930911     -0.565673
  C      -6.258797      2.384780     -1.853846
  C      -6.304789      1.003394     -2.022184
  C      -6.212297      0.165248     -0.910372
  F      -6.219443     -1.160756     -1.137755
  C      -6.089503      0.665413      0.397753
  C      -5.904219     -0.193623      1.624941
  O      -6.121438     -1.405629      1.641676
  N      -5.476649      0.578831      2.694573
  C      -4.869278      0.024825      3.713930
  C      -6.078207      2.058435      0.524000
  C      -3.661484     10.140530     -2.120261
  C      -4.398814      9.365941     -1.050370
  O      -5.470473      8.818082     -1.299610
  C      -3.792288      9.278883      0.312088
  C      -2.515038      9.788849      0.603019
  C      -1.978151      9.658741      1.880174
  C      -2.718612      9.006996      2.862891
  F      -2.172183      8.910171      4.095164
  C      -4.001294      8.497122      2.620985
  C      -4.852227      7.772665      3.627232
  O      -6.062282      7.987291      3.688453
  N      -4.162280      6.848333      4.396969
  C      -4.775145      5.711448      4.596485
  C      -4.521368      8.657571      1.334070
  C     -12.049582     -3.892736      3.605430
  C     -10.981771     -3.514213      4.608969
  O     -10.372378     -4.378417      5.233371
  C     -10.686901     -2.063710      4.819044
  C     -11.384747     -1.046274      4.145747
  C     -11.082343      0.291487      4.379165
  C     -10.063049      0.607475      5.272253
  F      -9.823560      1.914571      5.507051
  C      -9.324329     -0.374842      5.949377
  C      -8.190800     -0.078881      6.889031
  O      -7.965529     -0.826671      7.848270
  N      -7.395253      0.984960      6.505325
  C      -6.651234      1.546078      7.420947
  C      -9.675239     -1.706945      5.719905
  H      -7.314328      5.229391     -1.747641
  H      -6.154355      6.401404     -1.027112
  H      -5.620430      5.210328     -2.249031
  H      -6.306928      3.029687     -2.732074
  H      -6.392578      0.553175     -3.011297
  H      -4.578168     -1.041398      3.701851
  H      -6.041735      2.482153      1.521190
  H      -3.476021     11.176839     -1.800444
  H      -2.680134      9.684507     -2.322982
  H      -4.258190     10.138898     -3.038429
  H      -1.929352     10.289653     -0.168008
  H      -0.994391     10.055924      2.131598
  H      -5.723420      5.491678      4.083838
  H      -5.519455      8.273988      1.119425
  H     -12.134112     -4.983874      3.567785
  H     -11.798210     -3.508678      2.605049
  H     -13.021412     -3.457822      3.884254
  H     -12.176550     -1.292891      3.438274
  H     -11.624609      1.097992      3.885299
  H      -6.797585      1.328164      8.494119
  H      -9.132424     -2.491263      6.248885
  N      -3.994681      3.010344      3.116649
  H      -2.978663      3.105993      3.055162
  H      -4.399432      3.776122      2.560979
  H      -4.286957      2.139071      2.639798
  N      -6.664571      2.977990      4.226365
  N      -7.626508      3.122851      3.647393
92
Coordinates from ORCA-job orca E -6780.233344847047
  N      -4.597271      0.787884      4.817836
  Mo     -4.981843      2.811029      5.233005
  N      -5.691273      2.456660      7.124849
  C      -4.808868      2.959423      8.174420
  C      -3.403621      2.432671      7.888272
  N      -3.086338      2.487881      6.416328
  C      -2.505561      1.188289      5.963360
  C      -3.635624      0.185314      5.746706
  C      -2.219761      3.651485      6.079216
  C      -3.024594      4.943517      6.105344
  N      -4.291723      4.736995      5.384116
  H      -3.225494     -0.757333      5.350883
  H      -4.133459     -0.047702      6.704105
  H      -1.995905      1.367727      5.006444
  H      -1.762251      0.815080      6.688051
  H      -3.236476      5.259727      7.139333
  H      -2.451290      5.756001      5.633900
  H      -1.356728      3.709720      6.764829
  H      -1.833941      3.483973      5.064368
  H      -5.133415      2.623464      9.173119
  H      -4.830872      4.059164      8.170672
  H      -3.353346      1.381077      8.198691
  H      -2.636491      2.986401      8.451376
  C      -6.348404      5.390505     -1.367887
  C      -6.040195      4.409925     -0.266455
  O      -5.596104      4.791773      0.819573
  C      -6.262236      2.953167     -0.518146
  C      -6.465700      2.398226     -1.793331
  C      -6.573528      1.017915     -1.940814
  C      -6.472947      0.189338     -0.822368
  F      -6.543523     -1.137673     -1.032650
  C      -6.279715      0.699190      0.473386
  C      -6.089317     -0.151588      1.705671
  O      -6.346588     -1.355211      1.742400
  N      -5.609709      0.618041      2.755348
  C      -4.998524      0.055614      3.767505
  C      -6.206260      2.091817      0.579368
  C      -3.567531     10.115262     -2.144583
  C      -4.308388      9.347921     -1.071954
  O      -5.383429      8.805498     -1.318210
  C      -3.701171      9.262240      0.290278
  C      -2.417464      9.758555      0.576862
  C      -1.880858      9.629756      1.854214
  C      -2.628385      8.994023      2.842133
  F      -2.082762      8.897608      4.074706
  C      -3.917642      8.499478      2.604522
  C      -4.777715      7.798356      3.618325
  O      -5.982413      8.038008      3.684880
  N      -4.102769      6.863407      4.389943
  C      -4.738537      5.740595      4.597314
  C      -4.436954      8.657109      1.316984
  C     -11.768394     -3.999049      3.477925
  C     -10.764717     -3.578046      4.530101
  O     -10.157484     -4.417268      5.189610
  C     -10.530775     -2.117146      4.743172
  C     -11.231261     -1.129085      4.029777
  C     -10.986777      0.219883      4.266097
  C     -10.021509      0.577080      5.202267
  F      -9.836953      1.892785      5.436452
  C      -9.281370     -0.374011      5.920848
  C      -8.195735     -0.033160      6.900938
  O      -7.989985     -0.762560      7.879112
  N      -7.413729      1.044883      6.529639
  C      -6.673883      1.602626      7.452371
  C      -9.575424     -1.719087      5.687354
  H      -7.392718      5.283942     -1.698768
  H      -6.165930      6.415113     -1.025583
  H      -5.715928      5.188088     -2.246798
  H      -6.523062      3.033719     -2.677776
  H      -6.716750      0.559744     -2.919799
  H      -4.743391     -1.019810      3.761321
  H      -6.112201      2.525393      1.568121
  H      -3.375946     11.151334     -1.827651
  H      -2.588997      9.653135     -2.347086
  H      -4.165107     10.114542     -3.062210
  H      -1.826202     10.247455     -0.197509
  H      -0.891642     10.015532      2.102052
  H      -5.691335      5.537525      4.086099
  H      -5.439673      8.284040      1.105603
  H     -11.811706     -5.092729      3.442327
  H     -11.482770     -3.609012      2.489150
  H     -12.767810     -3.599120      3.707150
  H     -11.980188     -1.407935      3.288487
  H     -11.533884      1.003220      3.741140
  H      -6.819097      1.376132      8.523879
  H      -9.031521     -2.481647      6.246166
  N      -4.038656      3.010852      3.134952
  H      -3.020995      3.078676      3.065228
  H      -4.428319      3.782299      2.576501
  H      -4.357497      2.143514      2.669429
  N      -6.697855      3.063715      4.261398
  N      -7.658328      3.231650      3.686431
92
Coordinates from ORCA-job orca E -6780.233433683472
  N      -4.664780      0.810337      4.860689
  Mo     -5.009391      2.842224      5.264686
  N      -5.713495      2.516055      7.165094
  C      -4.814490      3.003681      8.206877
  C      -3.422872      2.444626      7.913326
  N      -3.113023      2.487402      6.439201
  C      -2.558059      1.175802      5.989229
  C      -3.705761      0.191932      5.780996
  C      -2.226079      3.632318      6.091100
  C      -3.004878      4.939900      6.110850
  N      -4.278434      4.752794      5.395163
  H      -3.313324     -0.756730      5.381513
  H      -4.199315     -0.034944      6.742358
  H      -2.048757      1.342729      5.029896
  H      -1.818430      0.792873      6.712599
  H      -3.207045      5.268827      7.142753
  H      -2.417276      5.737013      5.630773
  H      -1.359154      3.679157      6.772731
  H      -1.847999      3.449857      5.075908
  H      -5.140387      2.678955      9.208847
  H      -4.811997      4.103492      8.198261
  H      -3.394572      1.392947      8.226213
  H      -2.640280      2.982727      8.470379
  C      -6.425997      5.382978     -1.341702
  C      -6.118937      4.406036     -0.236761
  O      -5.627406      4.785499      0.829597
  C      -6.406091      2.955829     -0.458948
  C      -6.687074      2.393584     -1.716123
  C      -6.857215      1.016958     -1.837993
  C      -6.742808      0.199479     -0.712566
  F      -6.878308     -1.126020     -0.899892
  C      -6.472811      0.717768      0.566011
  C      -6.269864     -0.122397      1.803534
  O      -6.569845     -1.315002      1.867319
  N      -5.730678      0.644276      2.826036
  C      -5.111680      0.076538      3.829982
  C      -6.336859      2.107102      0.647062
  C      -3.498033     10.067539     -2.171921
  C      -4.240704      9.311148     -1.092804
  O      -5.321526      8.776950     -1.331746
  C      -3.630028      9.229611      0.268129
  C      -2.339644      9.713208      0.546636
  C      -1.800320      9.588478      1.823195
  C      -2.552306      8.970188      2.818764
  F      -2.004668      8.876175      4.050575
  C      -3.848232      8.489706      2.589284
  C      -4.713818      7.811669      3.613675
  O      -5.913163      8.074916      3.687422
  N      -4.051546      6.868931      4.387077
  C      -4.708418      5.760413      4.604538
  C      -4.369860      8.641987      1.302052
  C     -11.443964     -4.040285      3.280784
  C     -10.518130     -3.593253      4.392173
  O      -9.911564     -4.416103      5.072692
  C     -10.357945     -2.127248      4.635477
  C     -11.063905     -1.159170      3.900178
  C     -10.887605      0.195574      4.163260
  C      -9.982976      0.579350      5.148039
  F      -9.863539      1.898028      5.406647
  C      -9.239401     -0.350129      5.890673
  C      -8.206101      0.022570      6.914713
  O      -8.025547     -0.695479      7.906552
  N      -7.433704      1.113179      6.560765
  C      -6.694930      1.662169      7.491308
  C      -9.466907     -1.703011      5.629718
  H      -7.484331      5.313525     -1.635671
  H      -6.192376      6.403814     -1.019803
  H      -5.832384      5.144874     -2.238454
  H      -6.757851      3.019309     -2.606517
  H      -7.061287      0.552046     -2.802948
  H      -4.891319     -1.006587      3.833603
  H      -6.179546      2.549579      1.623509
  H      -3.296068     11.103206     -1.860098
  H      -2.524462      9.596102     -2.376763
  H      -4.099494     10.068104     -3.087023
  H      -1.745054     10.188836     -0.233447
  H      -0.805506      9.963904      2.064507
  H      -5.667054      5.573209      4.098485
  H      -5.377413      8.278813      1.096535
  H     -11.436828     -5.134031      3.227537
  H     -11.123122     -3.621476      2.314893
  H     -12.471248     -3.688552      3.460954
  H     -11.763946     -1.458366      3.120140
  H     -11.441580      0.962418      3.621455
  H      -6.837747      1.425426      8.560863
  H      -8.918544     -2.450547      6.204372
  N      -4.077891      3.005518      3.156789
  H      -3.059327      3.041996      3.078071
  H      -4.449851      3.785765      2.598667
  H      -4.426131      2.145674      2.699694
  N      -6.724087      3.138926      4.301989
  N      -7.682116      3.329305      3.729951
92
Coordinates from ORCA-job orca E -6780.234182575800
  N      -4.845402      0.847884      4.994335
  Mo     -5.077788      2.900438      5.368570
  N      -5.740096      2.626559      7.290118
  C      -4.803606      3.080731      8.310728
  C      -3.444688      2.457845      7.985568
  N      -3.171320      2.469699      6.502609
  C      -2.689536      1.127216      6.055924
  C      -3.886409      0.194087      5.890102
  C      -2.241197      3.567057      6.113573
  C      -2.957222      4.911007      6.122132
  N      -4.252062      4.771438      5.432602
  H      -3.547668     -0.774022      5.488229
  H      -4.359085     -0.005520      6.868264
  H      -2.199700      1.259991      5.081286
  H      -1.948501      0.718155      6.763325
  H      -3.125131      5.268285      7.150862
  H      -2.341984      5.670394      5.616408
  H      -1.357704      3.584855      6.774633
  H      -1.896090      3.348929      5.093506
  H      -5.120020      2.774996      9.321782
  H      -4.754677      4.179096      8.294051
  H      -3.458040      1.409062      8.308609
  H      -2.623934      2.963983      8.516958
  C      -6.615998      5.352121     -1.261779
  C      -6.325524      4.390133     -0.138133
  O      -5.724088      4.760808      0.873100
  C      -6.749833      2.963747     -0.285140
  C      -7.181247      2.390510     -1.493650
  C      -7.484845      1.032571     -1.547471
  C      -7.356266      0.243243     -0.403287
  F      -7.634770     -1.067197     -0.528373
  C      -6.935881      0.773037      0.829168
  C      -6.721935     -0.037407      2.084784
  O      -7.141074     -1.187774      2.225504
  N      -6.032690      0.706204      3.029306
  C      -5.395046      0.119822      4.011057
  C      -6.664783      2.145077      0.842743
  C      -3.409000      9.859214     -2.258009
  C      -4.161354      9.168427     -1.142232
  O      -5.262128      8.661734     -1.347071
  C      -3.529048      9.105582      0.209971
  C      -2.216836      9.547653      0.451079
  C      -1.657921      9.438948      1.720970
  C      -2.413105      8.877830      2.747148
  F      -1.846030      8.796766      3.971137
  C      -3.730641      8.442283      2.554882
  C      -4.598385      7.824421      3.614873
  O      -5.783008      8.139067      3.713632
  N      -3.956677      6.865075      4.386854
  C      -4.652358      5.785857      4.631962
  C      -4.271008      8.577211      1.273851
  C     -10.578105     -3.973549      2.735526
  C      -9.880966     -3.512468      3.996698
  O      -9.320422     -4.318358      4.734987
  C      -9.891366     -2.053933      4.318317
  C     -10.567057     -1.111898      3.525362
  C     -10.546021      0.238479      3.860392
  C      -9.818983      0.646264      4.973649
  F      -9.834969      1.959484      5.285712
  C      -9.109396     -0.255598      5.780411
  C      -8.224967      0.152233      6.923291
  O      -8.120900     -0.567919      7.924404
  N      -7.451782      1.262196      6.640365
  C      -6.732216      1.783800      7.604674
  C      -9.186736     -1.608184      5.444982
  H      -7.694583      5.377437     -1.481210
  H      -6.265532      6.356154     -0.996998
  H      -6.111977      5.025100     -2.185123
  H      -7.270743      2.991471     -2.399323
  H      -7.811566      0.559057     -2.473768
  H      -5.254362     -0.976328      4.035557
  H      -6.390143      2.601676      1.785902
  H      -3.164513     10.896632     -1.984901
  H      -2.456556      9.345535     -2.461484
  H      -4.024863      9.850633     -3.163365
  H      -1.619342      9.977224     -0.353025
  H      -0.645130      9.782600      1.932830
  H      -5.627825      5.632324      4.146897
  H      -5.294936      8.246117      1.095919
  H     -10.465070     -5.058762      2.641644
  H     -10.148150     -3.477926      1.852125
  H     -11.648518     -3.717806      2.763179
  H     -11.122248     -1.427824      2.642076
  H     -11.081246      0.983918      3.271265
  H      -6.884193      1.520549      8.666371
  H      -8.656349     -2.336629      6.059005
  N      -4.215890      2.961034      3.225547
  H      -3.200364      2.944082      3.110288
  H      -4.568393      3.744198      2.660293
  H      -4.620584      2.106956      2.805715
  N      -6.799983      3.271742      4.444641
  N      -7.760134      3.507661      3.894276
92
Coordinates from ORCA-job orca E -6780.227688043113
  N      -4.967603      0.852897      5.091776
  Mo     -5.127120      2.917034      5.435675
  N      -5.771569      2.703559      7.371629
  C      -4.809854      3.126337      8.380276
  C      -3.480781      2.446229      8.041956
  N      -3.223339      2.433887      6.555393
  C      -2.789133      1.071341      6.119875
  C      -4.015757      0.174666      5.975826
  C      -2.260515      3.493578      6.141150
  C      -2.928556      4.861914      6.130417
  N      -4.234399      4.754821      5.455566
  H      -3.711621     -0.805111      5.574558
  H      -4.479364     -0.007417      6.962142
  H      -2.304570      1.178016      5.139483
  H      -2.054391      0.646942      6.824804
  H      -3.074123      5.245778      7.152934
  H      -2.291784      5.588691      5.603752
  H      -1.371170      3.492208      6.794515
  H      -1.932382      3.245965      5.122144
  H      -5.126679      2.838936      9.396583
  H      -4.717932      4.221650      8.355525
  H      -3.536458      1.401023      8.371737
  H      -2.633308      2.919874      8.561318
  C      -6.799597      5.288829     -1.197640
  C      -6.501729      4.337750     -0.066302
  O      -5.807857      4.691264      0.890198
  C      -7.034931      2.942136     -0.140750
  C      -7.607985      2.376439     -1.292607
  C      -8.016983      1.045236     -1.280499
  C      -7.855084      0.275183     -0.127167
  F      -8.247978     -1.010467     -0.188988
  C      -7.293202      0.798650      1.050382
  C      -7.047430      0.009573      2.313664
  O      -7.540299     -1.101334      2.521947
  N      -6.247031      0.727762      3.186223
  C      -5.595727      0.130866      4.152296
  C      -6.915817      2.144231      0.998599
  C      -3.364048      9.692673     -2.314650
  C      -4.114102      9.034319     -1.177894
  O      -5.224168      8.539602     -1.360911
  C      -3.467774      8.987845      0.168416
  C      -2.145334      9.410672      0.386117
  C      -1.573486      9.316629      1.651535
  C      -2.326926      8.789654      2.696715
  F      -1.748467      8.720115      3.916045
  C      -3.654538      8.375848      2.527667
  C      -4.519452      7.797270      3.611787
  O      -5.693537      8.144310      3.726415
  N      -3.890283      6.829745      4.384697
  C      -4.613979      5.773756      4.650412
  C      -4.207446      8.494613      1.250636
  C      -9.790169     -3.792898      2.309850
  C      -9.316293     -3.353134      3.677243
  O      -8.800640     -4.155313      4.451822
  C      -9.486020     -1.919246      4.056583
  C     -10.127152     -0.990082      3.221805
  C     -10.248851      0.341290      3.608570
  C      -9.691618      0.745846      4.816542
  F      -9.835006      2.040597      5.173141
  C      -9.020711     -0.141945      5.670040
  C      -8.277927      0.280452      6.904683
  O      -8.262295     -0.438846      7.911599
  N      -7.491041      1.394052      6.682992
  C      -6.785420      1.886060      7.675414
  C      -8.960642     -1.480166      5.279696
  H      -7.886232      5.389916     -1.343523
  H      -6.359608      6.270228     -0.986624
  H      -6.386866      4.901436     -2.142546
  H      -7.729756      2.961562     -2.204870
  H      -8.456840      0.577236     -2.161746
  H      -5.517271     -0.970742      4.202589
  H      -6.526742      2.599552      1.900834
  H      -3.100250     10.730755     -2.062765
  H      -2.422128      9.160489     -2.519737
  H      -3.990258      9.677479     -3.212775
  H      -1.549255      9.813280     -0.432827
  H      -0.551974      9.645124      1.844713
  H      -5.600438      5.646251      4.180707
  H      -5.238884      8.178307      1.089390
  H      -9.577942     -4.859931      2.185051
  H      -9.281771     -3.217444      1.521800
  H     -10.871403     -3.619351      2.194868
  H     -10.542499     -1.300706      2.263074
  H     -10.761284      1.074873      2.985087
  H      -6.955008      1.608626      8.730547
  H      -8.451143     -2.197997      5.923082
  N      -4.303165      2.905826      3.274588
  H      -3.291967      2.839608      3.140810
  H      -4.630363      3.695512      2.704095
  H      -4.752251      2.063768      2.877789
  N      -6.840906      3.360697      4.526241
  N      -7.792828      3.637497      3.980944
92
Coordinates from ORCA-job orca E -6780.234501646169
  N      -4.805850      0.827597      5.006161
  Mo     -5.061418      2.878822      5.374909
  N      -5.732682      2.629513      7.299593
  C      -4.794693      3.081145      8.320717
  C      -3.437775      2.452562      8.000679
  N      -3.156983      2.464210      6.519211
  C      -2.660818      1.125352      6.079369
  C      -3.847564      0.182502      5.907371
  C      -2.231424      3.566116      6.133042
  C      -2.954793      4.905489      6.134035
  N      -4.247009      4.755330      5.443065
  H      -3.498180     -0.782825      5.507869
  H      -4.324895     -0.020178      6.882720
  H      -2.163705      1.259500      5.108671
  H      -1.922367      0.724665      6.794327
  H      -3.126681      5.267450      7.160347
  H      -2.342211      5.665211      5.625316
  H      -1.351865      3.591900      6.799366
  H      -1.878749      3.346126      5.116071
  H      -5.114760      2.778677      9.331502
  H      -4.741260      4.179341      8.302497
  H      -3.458726      1.403344      8.321882
  H      -2.616877      2.953368      8.537036
  C      -6.679888      5.300497     -1.243680
  C      -6.360891      4.341587     -0.125967
  O      -5.749877      4.717729      0.877589
  C      -6.777957      2.911808     -0.263965
  C      -7.230972      2.335834     -1.463283
  C      -7.526636      0.975773     -1.510917
  C      -7.369086      0.188260     -0.369187
  F      -7.642166     -1.124381     -0.486177
  C      -6.927050      0.721589      0.854058
  C      -6.683832     -0.086659      2.105380
  O      -7.083155     -1.243418      2.250600
  N      -5.995873      0.666266      3.043314
  C      -5.354916      0.090954      4.028721
  C      -6.664115      2.094821      0.862008
  C      -3.429748      9.826022     -2.261724
  C      -4.175691      9.126772     -1.146879
  O      -5.271315      8.609259     -1.352938
  C      -3.546732      9.074954      0.207307
  C      -2.240534      9.533533      0.450748
  C      -1.684027      9.435893      1.722475
  C      -2.435848      8.869297      2.748121
  F      -1.872496      8.798033      3.974350
  C      -3.747549      8.416979      2.553601
  C      -4.611188      7.794725      3.614826
  O      -5.799413      8.099259      3.708397
  N      -3.963176      6.846754      4.394623
  C      -4.655674      5.766702      4.645066
  C      -4.285777      8.540712      1.270451
  C     -10.510360     -3.841426      2.606205
  C      -9.848377     -3.411419      3.897050
  O      -9.291637     -4.232453      4.621634
  C      -9.881863     -1.963295      4.261519
  C     -10.556805     -1.006599      3.485098
  C     -10.550824      0.335284      3.853789
  C      -9.838141      0.719819      4.984612
  F      -9.868981      2.024172      5.332913
  C      -9.130488     -0.196898      5.775637
  C      -8.255084      0.193816      6.931176
  O      -8.176192     -0.525694      7.934874
  N      -7.465010      1.292946      6.653467
  C      -6.736030      1.802052      7.617445
  C      -9.193984     -1.541557      5.406818
  H      -7.762205      5.313785     -1.444113
  H      -6.335074      6.307915     -0.985274
  H      -6.188794      4.979313     -2.175744
  H      -7.342836      2.936499     -2.366647
  H      -7.868994      0.499505     -2.430139
  H      -5.208836     -1.004406      4.061107
  H      -6.369519      2.553115      1.798240
  H      -3.196201     10.865721     -1.987565
  H      -2.471895      9.322332     -2.464331
  H      -4.044321      9.811758     -3.167911
  H      -1.646059      9.967886     -0.353080
  H      -0.675987      9.792348      1.935922
  H      -5.631130      5.608711      4.162312
  H      -5.304982      8.196791      1.090032
  H     -10.383233     -4.922003      2.482254
  H     -10.065177     -3.314952      1.748541
  H     -11.583978     -3.597897      2.616246
  H     -11.097036     -1.303668      2.586265
  H     -11.085090      1.091307      3.277657
  H      -6.891900      1.542948      8.679565
  H      -8.662311     -2.280437      6.007467
  N      -4.188923      2.949134      3.233716
  H      -3.172998      2.926591      3.122452
  H      -4.534700      3.737233      2.671019
  H      -4.595107      2.099391      2.807762
  N      -6.778577      3.260766      4.445264
  N      -7.733913      3.501303      3.888219
92
Coordinates from ORCA-job orca E -6780.234694932231
  N      -4.840592      0.840668      5.030038
  Mo     -5.080725      2.894970      5.397872
  N      -5.744608      2.642689      7.324425
  C      -4.805497      3.096378      8.342860
  C      -3.448969      2.467351      8.020440
  N      -3.174816      2.471160      6.537846
  C      -2.691665      1.126483      6.099914
  C      -3.887497      0.193304      5.936010
  C      -2.242531      3.565099      6.145245
  C      -2.958677      4.908596      6.146967
  N      -4.249924      4.765067      5.454984
  H      -3.548265     -0.778649      5.543922
  H      -4.366034      0.003382      6.913201
  H      -2.198273      1.253813      5.126375
  H      -1.953377      0.719828      6.811734
  H      -3.129898      5.268300      7.174379
  H      -2.341359      5.666438      5.641132
  H      -1.360223      3.585699      6.807935
  H      -1.895695      3.341366      5.127094
  H      -5.122127      2.794800      9.355084
  H      -4.754224      4.194721      8.322986
  H      -3.467861      1.420187      8.348489
  H      -2.625442      2.971346      8.549536
  C      -6.756462      5.325540     -1.211335
  C      -6.417131      4.363051     -0.102736
  O      -5.792735      4.737254      0.892762
  C      -6.828577      2.931595     -0.242482
  C      -7.295449      2.358430     -1.437698
  C      -7.584921      0.997303     -1.487989
  C      -7.406152      0.205288     -0.352825
  F      -7.675343     -1.108166     -0.472140
  C      -6.949760      0.734511      0.866968
  C      -6.681925     -0.081356      2.108456
  O      -7.040995     -1.254033      2.233250
  N      -6.016245      0.677094      3.057237
  C      -5.384929      0.103331      4.051072
  C      -6.694838      2.109573      0.878625
  C      -3.424687      9.734999     -2.291551
  C      -4.180632      9.081450     -1.155940
  O      -5.294933      8.597194     -1.341164
  C      -3.537080      9.029283      0.191616
  C      -2.216418      9.455488      0.414209
  C      -1.647551      9.357944      1.680698
  C      -2.401468      8.822357      2.721380
  F      -1.824377      8.751862      3.941416
  C      -3.726757      8.401778      2.547609
  C      -4.593963      7.805129      3.621225
  O      -5.777035      8.127628      3.717594
  N      -3.956806      6.854964      4.406865
  C      -4.653765      5.777967      4.654908
  C      -4.276833      8.526615      1.269552
  C     -10.362682     -3.783281      2.487774
  C      -9.745341     -3.380652      3.808471
  O      -9.185751     -4.210829      4.520539
  C      -9.820808     -1.945922      4.216361
  C     -10.511746     -0.983393      3.462638
  C     -10.534933      0.348281      3.866958
  C      -9.832306      0.716608      5.009117
  F      -9.885106      2.011294      5.391314
  C      -9.108602     -0.205953      5.777538
  C      -8.237847      0.176850      6.939432
  O      -8.154448     -0.549322      7.937206
  N      -7.456379      1.284560      6.673260
  C      -6.736522      1.800256      7.640315
  C      -9.145617     -1.541513      5.375401
  H      -7.841571      5.333180     -1.396580
  H      -6.413794      6.333934     -0.954303
  H      -6.276244      5.010634     -2.151355
  H      -7.422076      2.962768     -2.336714
  H      -7.938574      0.524236     -2.404514
  H      -5.236503     -0.991578      4.085839
  H      -6.391441      2.564941      1.813527
  H      -3.154010     10.771362     -2.039929
  H      -2.486215      9.196260     -2.494893
  H      -4.049774      9.724265     -3.190545
  H      -1.621099      9.864525     -0.402211
  H      -0.628496      9.691258      1.878549
  H      -5.628482      5.621544      4.170004
  H      -5.307085      8.208416      1.105330
  H     -10.208576     -4.856547      2.333600
  H      -9.904052     -3.221260      1.660016
  H     -11.440778     -3.561352      2.474785
  H     -11.039088     -1.267738      2.552098
  H     -11.081077      1.109048      3.308576
  H      -6.889074      1.535479      8.701421
  H      -8.598768     -2.284336      5.957290
  N      -4.215780      2.949890      3.251944
  H      -3.200242      2.925530      3.136840
  H      -4.561175      3.735468      2.686001
  H      -4.625529      2.098490      2.831530
  N      -6.800185      3.277725      4.472948
  N      -7.756590      3.524311      3.920517
92
Coordinates from ORCA-job orca E -6780.235147019298
  N      -4.843695      0.826717      5.086162
  Mo     -5.088036      2.885053      5.443964
  N      -5.748469      2.658625      7.376963
  C      -4.806514      3.110312      8.392472
  C      -3.453657      2.472941      8.071534
  N      -3.181017      2.466564      6.588852
  C      -2.698611      1.118610      6.160464
  C      -3.894822      0.185699      6.001236
  C      -2.245422      3.555853      6.190796
  C      -2.960830      4.899725      6.182784
  N      -4.247080      4.751327      5.485938
  H      -3.556264     -0.789969      5.618014
  H      -4.377164      0.004615      6.978174
  H      -2.204329      1.238972      5.186481
  H      -1.961555      0.714562      6.875097
  H      -3.137026      5.262754      7.208309
  H      -2.340659      5.655532      5.677251
  H      -1.364301      3.578817      6.854930
  H      -1.897385      3.325359      5.174575
  H      -5.122908      2.813466      9.406201
  H      -4.750915      4.208467      8.369042
  H      -3.478526      1.428093      8.406627
  H      -2.625929      2.974853      8.595935
  C      -6.905957      5.284870     -1.139207
  C      -6.517987      4.320604     -0.048478
  O      -5.852186      4.692873      0.920067
  C      -6.937235      2.889373     -0.170954
  C      -7.473614      2.319772     -1.338216
  C      -7.766848      0.959001     -1.375803
  C      -7.519079      0.163385     -0.256632
  F      -7.798610     -1.149681     -0.363330
  C      -6.991229      0.688398      0.936191
  C      -6.645092     -0.133868      2.153261
  O      -6.912554     -1.334258      2.247181
  N      -6.012395      0.642971      3.109483
  C      -5.380993      0.080533      4.111151
  C      -6.738310      2.063822      0.938117
  C      -3.484139      9.571054     -2.336840
  C      -4.237677      8.967430     -1.172373
  O      -5.370912      8.517409     -1.325245
  C      -3.568951      8.922446      0.163422
  C      -2.234127      9.319214      0.352691
  C      -1.643332      9.230817      1.609981
  C      -2.389867      8.732756      2.674363
  F      -1.790320      8.671337      3.884143
  C      -3.728036      8.340813      2.533784
  C      -4.589809      7.777814      3.630335
  O      -5.768475      8.114444      3.731056
  N      -3.956448      6.836406      4.429329
  C      -4.652863      5.760555      4.680855
  C      -4.299396      8.456851      1.264180
  C     -10.003947     -3.485657      2.146280
  C      -9.536399     -3.180374      3.550922
  O      -9.009155     -4.048051      4.242758
  C      -9.703105     -1.787730      4.063630
  C     -10.400572     -0.800291      3.350184
  C     -10.484058      0.500758      3.839455
  C      -9.827679      0.813958      5.024248
  F      -9.923909      2.080181      5.488595
  C      -9.100060     -0.134011      5.754914
  C      -8.260156      0.214231      6.950051
  O      -8.216215     -0.519929      7.943231
  N      -7.459974      1.314388      6.714772
  C      -6.742746      1.817991      7.689619
  C      -9.083549     -1.442052      5.271413
  H      -7.998194      5.292045     -1.275811
  H      -6.551642      6.292696     -0.897032
  H      -6.467571      4.971125     -2.099842
  H      -7.652435      2.927248     -2.226197
  H      -8.175681      0.489558     -2.270938
  H      -5.223815     -1.012933      4.154090
  H      -6.379579      2.515758      1.854691
  H      -3.175751     10.603478     -2.114148
  H      -2.567418      8.998084     -2.545822
  H      -4.127106      9.560756     -3.223106
  H      -1.645914      9.698495     -0.483083
  H      -0.613203      9.543488      1.782422
  H      -5.625546      5.598616      4.194178
  H      -5.340170      8.161743      1.125108
  H      -9.796364     -4.536987      1.920425
  H      -9.481587     -2.842413      1.421392
  H     -11.082058     -3.291532      2.039490
  H     -10.881636     -1.040282      2.402130
  H     -11.035314      1.280022      3.312854
  H      -6.903534      1.552984      8.749379
  H      -8.527435     -2.203186      5.820295
  N      -4.226273      2.922144      3.294282
  H      -3.211044      2.890624      3.177221
  H      -4.566586      3.706793      2.724448
  H      -4.641840      2.070435      2.879154
  N      -6.803932      3.274655      4.514443
  N      -7.755709      3.533589      3.959739
92
Coordinates from ORCA-job orca E -6780.235332098875
  N      -4.860068      0.813235      5.104612
  Mo     -5.105677      2.874670      5.457853
  N      -5.771102      2.682271      7.396387
  C      -4.823394      3.119347      8.412079
  C      -3.480390      2.460378      8.093935
  N      -3.202934      2.449531      6.612091
  C      -2.721936      1.099606      6.190450
  C      -3.918610      0.169428      6.024422
  C      -2.258781      3.532091      6.215464
  C      -2.965734      4.879652      6.200181
  N      -4.250938      4.734984      5.501683
  H      -3.579842     -0.806132      5.641200
  H      -4.407617     -0.012460      6.997916
  H      -2.220632      1.215872      5.219587
  H      -1.990905      0.696099      6.911512
  H      -3.141974      5.247685      7.223768
  H      -2.340461      5.629702      5.692305
  H      -1.380483      3.551749      6.883568
  H      -1.907779      3.296462      5.201433
  H      -5.145934      2.827879      9.425350
  H      -4.750079      4.216430      8.388326
  H      -3.524534      1.415984      8.428541
  H      -2.645522      2.947456      8.621182
  C      -7.004818      5.300047     -1.069671
  C      -6.590325      4.323581     -0.000053
  O      -5.884909      4.679885      0.946406
  C      -7.036720      2.899296     -0.112447
  C      -7.647904      2.348238     -1.251370
  C      -7.965783      0.992554     -1.281571
  C      -7.664603      0.183561     -0.185398
  F      -7.976199     -1.123611     -0.285079
  C      -7.060349      0.690441      0.979191
  C      -6.651935     -0.145890      2.166752
  O      -6.859147     -1.360259      2.229989
  N      -6.035128      0.633596      3.132058
  C      -5.397046      0.068905      4.128762
  C      -6.787682      2.061614      0.976235
  C      -3.493290      9.519117     -2.360459
  C      -4.245971      8.932270     -1.186907
  O      -5.393468      8.514510     -1.324082
  C      -3.559643      8.866313      0.139033
  C      -2.212660      9.228897      0.310440
  C      -1.607868      9.125462      1.559786
  C      -2.352771      8.646888      2.634256
  F      -1.739087      8.570682      3.835945
  C      -3.701894      8.287515      2.511259
  C      -4.564400      7.747325      3.618504
  O      -5.737265      8.102224      3.721882
  N      -3.939766      6.806605      4.425703
  C      -4.648569      5.741535      4.688926
  C      -4.286609      8.417888      1.249077
  C      -9.676306     -3.400564      2.027131
  C      -9.350616     -3.114861      3.474826
  O      -8.881298     -3.987293      4.201064
  C      -9.582054     -1.732414      3.991971
  C     -10.260868     -0.752600      3.250703
  C     -10.402405      0.541165      3.747749
  C      -9.815233      0.855415      4.967862
  F      -9.962211      2.112828      5.443940
  C      -9.105076     -0.083212      5.725518
  C      -8.322445      0.280964      6.955086
  O      -8.336932     -0.426451      7.967736
  N      -7.499937      1.366362      6.728802
  C      -6.785084      1.865755      7.707768
  C      -9.035686     -1.386728      5.234522
  H      -8.101214      5.325019     -1.163751
  H      -6.624344      6.300297     -0.835886
  H      -6.608846      4.985491     -2.048195
  H      -7.869521      2.966241     -2.122218
  H      -8.435023      0.537456     -2.154227
  H      -5.239840     -1.024687      4.169016
  H      -6.368354      2.499711      1.872874
  H      -3.153775     10.541885     -2.138582
  H      -2.595558      8.922291     -2.584385
  H      -4.148976      9.529610     -3.237357
  H      -1.626288      9.593535     -0.533128
  H      -0.567999      9.412104      1.718435
  H      -5.624263      5.587363      4.206618
  H      -5.336035      8.148820      1.123363
  H      -9.440584     -4.446964      1.806645
  H      -9.086371     -2.742608      1.370947
  H     -10.739658     -3.210505      1.816052
  H     -10.685416     -0.993884      2.276381
  H     -10.944905      1.312774      3.201397
  H      -6.959887      1.611253      8.768005
  H      -8.494340     -2.142833      5.805058
  N      -4.238752      2.908147      3.309886
  H      -3.223624      2.864545      3.195820
  H      -4.568530      3.697104      2.739443
  H      -4.661491      2.061636      2.892613
  N      -6.809305      3.294804      4.517749
  N      -7.750233      3.576430      3.955886
92
Coordinates from ORCA-job orca E -6780.235365321625
  N      -4.884501      0.820137      5.063452
  Mo     -5.121094      2.881394      5.427860
  N      -5.791271      2.695650      7.367154
  C      -4.839002      3.117262      8.385034
  C      -3.504664      2.441754      8.065296
  N      -3.223745      2.437393      6.584035
  C      -2.747935      1.088024      6.156413
  C      -3.947463      0.163973      5.978116
  C      -2.272156      3.516257      6.195102
  C      -2.968708      4.868698      6.186085
  N      -4.257108      4.737272      5.488698
  H      -3.610461     -0.808350      5.585162
  H      -4.439774     -0.027180      6.948242
  H      -2.241314      1.207527      5.188735
  H      -2.022130      0.678599      6.879319
  H      -3.140717      5.234868      7.210833
  H      -2.339031      5.615470      5.678942
  H      -1.394779      3.526753      6.864807
  H      -1.921015      3.283645      5.180416
  H      -5.167359      2.825935      9.396347
  H      -4.749738      4.213151      8.365571
  H      -3.564308      1.395555      8.391733
  H      -2.664618      2.913388      8.598517
  C      -6.975206      5.383034     -1.059628
  C      -6.577906      4.391669      0.002827
  O      -5.874808      4.731018      0.957598
  C      -7.041297      2.974065     -0.124123
  C      -7.659836      2.443943     -1.269009
  C      -7.995504      1.092851     -1.313281
  C      -7.705514      0.268383     -0.225586
  F      -8.034831     -1.033576     -0.340401
  C      -7.094782      0.754760      0.944383
  C      -6.697017     -0.097786      2.124458
  O      -6.920488     -1.309400      2.179052
  N      -6.071567      0.667081      3.096764
  C      -5.428556      0.088262      4.081934
  C      -6.803155      2.121780      0.954737
  C      -3.439244      9.620789     -2.343123
  C      -4.193711      9.006097     -1.185108
  O      -5.341256      8.591734     -1.333182
  C      -3.510312      8.912365      0.140410
  C      -2.161840      9.265243      0.321470
  C      -1.561169      9.137772      1.570331
  C      -2.311519      8.646320      2.635256
  F      -1.702294      8.546850      3.837243
  C      -3.662065      8.296138      2.502431
  C      -4.531466      7.750509      3.600933
  O      -5.701085      8.115458      3.704753
  N      -3.915612      6.799364      4.403275
  C      -4.640718      5.746247      4.673239
  C      -4.242430      8.449375      1.240838
  C      -9.688256     -3.672237      2.254802
  C      -9.373512     -3.284680      3.680926
  O      -8.942760     -4.111345      4.480708
  C      -9.572820     -1.860340      4.087987
  C     -10.211828     -0.920300      3.263872
  C     -10.344422      0.405578      3.670899
  C      -9.789791      0.789929      4.886384
  F      -9.939699      2.074325      5.280079
  C      -9.115127     -0.106993      5.723131
  C      -8.367521      0.319137      6.954997
  O      -8.413069     -0.341041      7.998670
  N      -7.538145      1.395381      6.704551
  C      -6.819240      1.897999      7.679641
  C      -9.052063     -1.440780      5.318806
  H      -8.070721      5.423793     -1.158152
  H      -6.581974      6.375697     -0.814177
  H      -6.579552      5.072682     -2.039458
  H      -7.874838      3.074122     -2.132702
  H      -8.470643      0.652925     -2.190583
  H      -5.278224     -1.006677      4.109046
  H      -6.376149      2.544138      1.854982
  H      -3.099998     10.637780     -2.095624
  H      -2.541213      9.029466     -2.579929
  H      -4.093477      9.652674     -3.220611
  H      -1.570423      9.640825     -0.513721
  H      -0.519932      9.415368      1.736095
  H      -5.620520      5.608114      4.194863
  H      -5.292658      8.187389      1.107873
  H      -9.482305     -4.739167      2.119814
  H      -9.068751     -3.083269      1.562283
  H     -10.742569     -3.469227      2.012030
  H     -10.618218     -1.219279      2.297821
  H     -10.861643      1.146530      3.061151
  H      -6.999438      1.653677      8.741541
  H      -8.545911     -2.168496      5.954873
  N      -4.249208      2.931134      3.284449
  H      -3.234249      2.877559      3.173488
  H      -4.569340      3.729261      2.720834
  H      -4.678853      2.094121      2.856825
  N      -6.814886      3.331469      4.483422
  N      -7.748394      3.629745      3.917904
92
Coordinates from ORCA-job orca E -6780.235513095574
  N      -4.855948      0.818893      5.086635
  Mo     -5.097139      2.881472      5.450346
  N      -5.772866      2.687060      7.384937
  C      -4.830264      3.113438      8.409376
  C      -3.489840      2.446854      8.094948
  N      -3.203376      2.444616      6.614699
  C      -2.722261      1.096891      6.187209
  C      -3.918988      0.169087      6.006835
  C      -2.254981      3.527967      6.229194
  C      -2.957628      4.877626      6.215417
  N      -4.239959      4.739721      5.507687
  H      -3.577343     -0.803507      5.618498
  H      -4.413581     -0.020424      6.976086
  H      -2.214613      1.217879      5.220222
  H      -1.996474      0.689519      6.911267
  H      -3.139019      5.243216      7.238745
  H      -2.327641      5.627236      5.712939
  H      -1.380821      3.542640      6.902840
  H      -1.898074      3.296670      5.216204
  H      -5.162801      2.818428      9.418303
  H      -4.747622      4.209828      8.392008
  H      -3.542752      1.400049      8.420742
  H      -2.655414      2.924641      8.631451
  C      -6.985346      5.318770     -1.076428
  C      -6.572946      4.337763     -0.009699
  O      -5.864656      4.689339      0.936943
  C      -7.033211      2.917990     -0.119893
  C      -7.666637      2.377634     -1.251804
  C      -8.001210      1.025807     -1.279754
  C      -7.696517      0.210934     -0.188672
  F      -8.031064     -1.091008     -0.286696
  C      -7.070027      0.707745      0.968407
  C      -6.658086     -0.132377      2.152483
  O      -6.864891     -1.346733      2.214255
  N      -6.040389      0.647695      3.118298
  C      -5.391840      0.079536      4.106577
  C      -6.779051      2.074812      0.962149
  C      -3.508660      9.564417     -2.347112
  C      -4.246387      8.952705     -1.176792
  O      -5.390286      8.523971     -1.310913
  C      -3.552927      8.885309      0.145184
  C      -2.206900      9.254298      0.311789
  C      -1.595504      9.147438      1.557324
  C      -2.332278      8.660400      2.633719
  F      -1.712525      8.580375      3.831741
  C      -3.680620      8.296927      2.515885
  C      -4.535608      7.752973      3.626275
  O      -5.706126      8.111976      3.741921
  N      -3.908630      6.807313      4.426791
  C      -4.623271      5.746002      4.689662
  C      -4.272304      8.429966      1.257157
  C      -9.740126     -3.543419      2.134704
  C      -9.394638     -3.194331      3.563461
  O      -8.949209     -4.041961      4.332967
  C      -9.579458     -1.779606      4.009614
  C     -10.223366     -0.815439      3.217687
  C     -10.347548      0.498936      3.661939
  C      -9.781850      0.848489      4.882660
  F      -9.925624      2.122581      5.310911
  C      -9.101346     -0.073000      5.688602
  C      -8.345124      0.316501      6.927333
  O      -8.393132     -0.367635      7.955456
  N      -7.508568      1.391936      6.698029
  C      -6.795497      1.879256      7.684924
  C      -9.045377     -1.395336      5.246744
  H      -8.081802      5.355272     -1.164529
  H      -6.593758      6.314657     -0.841982
  H      -6.598025      5.001609     -2.057379
  H      -7.895072      3.000178     -2.117609
  H      -8.489453      0.578186     -2.145897
  H      -5.234411     -1.014181      4.138488
  H      -6.340788      2.505410      1.853024
  H      -3.182102     10.588986     -2.113903
  H      -2.604114      8.983048     -2.583659
  H      -4.169566      9.577177     -3.220092
  H      -1.625115      9.624880     -0.532343
  H      -0.555639      9.436650      1.711566
  H      -5.597128      5.598584      4.201706
  H      -5.320719      8.155549      1.135655
  H      -9.537743     -4.606388      1.966658
  H      -9.135260     -2.934351      1.446492
  H     -10.799315     -3.334515      1.919616
  H     -10.638254     -1.086078      2.246897
  H     -10.867597      1.257716      3.076978
  H      -6.983648      1.625465      8.743253
  H      -8.535876     -2.142274      5.857203
  N      -4.219170      2.928333      3.311363
  H      -3.203299      2.884447      3.204343
  H      -4.544483      3.721375      2.743690
  H      -4.640116      2.085054      2.886234
  N      -6.788546      3.314461      4.494157
  N      -7.721250      3.606506      3.923803
92
Coordinates from ORCA-job orca E -6780.235588036729
  N      -4.857303      0.823816      5.091447
  Mo     -5.103851      2.886407      5.454271
  N      -5.788384      2.697008      7.386808
  C      -4.850784      3.121339      8.416205
  C      -3.509278      2.453354      8.108079
  N      -3.214868      2.450147      6.629294
  C      -2.730848      1.102216      6.205440
  C      -3.926104      0.174458      6.017958
  C      -2.263655      3.532190      6.247871
  C      -2.965568      4.881871      6.228639
  N      -4.243687      4.743103      5.514168
  H      -3.582661     -0.798650      5.632527
  H      -4.426950     -0.014167      6.984142
  H      -2.217347      1.222951      5.241535
  H      -2.009339      0.695024      6.933878
  H      -3.152550      5.248544      7.250606
  H      -2.332700      5.630918      5.728979
  H      -1.392954      3.546591      6.925906
  H      -1.902035      3.299375      5.236923
  H      -5.188508      2.826207      9.423386
  H      -4.766697      4.217681      8.399940
  H      -3.564734      1.406658      8.433695
  H      -2.677031      2.930301      8.648695
  C      -7.050879      5.333778     -1.052679
  C      -6.612563      4.347992     -0.000477
  O      -5.862749      4.690337      0.916897
  C      -7.091605      2.933061     -0.095384
  C      -7.786035      2.403741     -1.196217
  C      -8.142167      1.057128     -1.208297
  C      -7.797968      0.236078     -0.133642
  F      -8.164517     -1.058549     -0.213745
  C      -7.107527      0.720928      0.991608
  C      -6.653279     -0.125256      2.155851
  O      -6.823501     -1.346276      2.198835
  N      -6.041861      0.656402      3.125071
  C      -5.389332      0.085171      4.109651
  C      -6.797418      2.083664      0.971421
  C      -3.479641      9.528911     -2.357263
  C      -4.223706      8.933878     -1.182369
  O      -5.372571      8.517662     -1.312859
  C      -3.528440      8.862764      0.138591
  C      -2.176843      9.212873      0.300914
  C      -1.564557      9.102131      1.545716
  C      -2.305876      8.629832      2.625596
  F      -1.683966      8.545229      3.822275
  C      -3.659557      8.285384      2.512086
  C      -4.520319      7.754333      3.624095
  O      -5.688856      8.120692      3.735582
  N      -3.902444      6.807790      4.430567
  C      -4.620441      5.748730      4.691575
  C      -4.251645      8.422078      1.253772
  C      -9.627235     -3.550426      2.096506
  C      -9.314396     -3.196763      3.531399
  O      -8.877357     -4.039010      4.311844
  C      -9.520121     -1.782762      3.971637
  C     -10.154831     -0.824769      3.165631
  C     -10.297310      0.489277      3.605152
  C      -9.759743      0.844100      4.836795
  F      -9.915617      2.119260      5.258204
  C      -9.089113     -0.071155      5.657753
  C      -8.358585      0.328491      6.908515
  O      -8.429351     -0.345846      7.941505
  N      -7.516071      1.400752      6.684629
  C      -6.812944      1.889235      7.679099
  C      -9.014822     -1.393348      5.219654
  H      -8.149436      5.385723     -1.099212
  H      -6.637245      6.324652     -0.834809
  H      -6.705005      5.010246     -2.047217
  H      -8.047403      3.030886     -2.049279
  H      -8.680958      0.618843     -2.048809
  H      -5.228957     -1.008146      4.138381
  H      -6.311622      2.506920      1.840660
  H      -3.140237     10.550833     -2.130943
  H      -2.582540      8.934910     -2.590878
  H      -4.141246      9.544298     -3.229681
  H      -1.591834      9.571519     -0.546102
  H      -0.520393      9.377056      1.696993
  H      -5.591802      5.601621      4.198543
  H      -5.304304      8.162611      1.135796
  H      -9.413631     -4.612369      1.934169
  H      -9.010799     -2.937140      1.422005
  H     -10.682411     -3.349040      1.857668
  H     -10.544354     -1.098939      2.185387
  H     -10.808489      1.243999      3.007157
  H      -7.009315      1.634205      8.735535
  H      -8.511074     -2.135821      5.840160
  N      -4.216307      2.928842      3.317988
  H      -3.199584      2.893051      3.216632
  H      -4.545615      3.715401      2.743913
  H      -4.626832      2.079193      2.896370
  N      -6.788251      3.324258      4.487100
  N      -7.715169      3.622034      3.910732
92
Coordinates from ORCA-job orca E -6780.235618468787
  N      -4.875899      0.828707      5.085061
  Mo     -5.115372      2.891777      5.453987
  N      -5.800518      2.703371      7.386618
  C      -4.861445      3.122166      8.416870
  C      -3.522571      2.449112      8.107565
  N      -3.228335      2.446919      6.628817
  C      -2.749370      1.097730      6.202585
  C      -3.948118      0.175071      6.012145
  C      -2.273289      3.526021      6.248797
  C      -2.970178      4.878279      6.231793
  N      -4.249098      4.746097      5.516635
  H      -3.608111     -0.799243      5.626618
  H      -4.451275     -0.012109      6.977390
  H      -2.234595      1.218528      5.239377
  H      -2.029970      0.686197      6.930683
  H      -3.156067      5.243851      7.254359
  H      -2.334347      5.625672      5.733511
  H      -1.402288      3.536057      6.926549
  H      -1.912970      3.293391      5.237331
  H      -5.200703      2.826693      9.423393
  H      -4.772741      4.218149      8.402444
  H      -3.582091      1.402152      8.431614
  H      -2.688321      2.921887      8.648782
  C      -7.061075      5.365380     -1.041133
  C      -6.623044      4.374049      0.005817
  O      -5.867877      4.709792      0.921222
  C      -7.109854      2.961964     -0.091511
  C      -7.820587      2.442110     -1.186477
  C      -8.185571      1.097846     -1.200039
  C      -7.834514      0.270026     -0.132794
  F      -8.211828     -1.021672     -0.213220
  C      -7.127594      0.745106      0.985961
  C      -6.665711     -0.108317      2.141793
  O      -6.825530     -1.331118      2.172600
  N      -6.059096      0.669610      3.117324
  C      -5.407742      0.093795      4.100450
  C      -6.808258      2.105641      0.967539
  C      -3.466758      9.535347     -2.360664
  C      -4.212610      8.945597     -1.184295
  O      -5.366906      8.543537     -1.310849
  C      -3.511948      8.861284      0.133083
  C      -2.155238      9.193729      0.290048
  C      -1.538774      9.072054      1.531759
  C      -2.281038      8.606582      2.613999
  F      -1.654784      8.511651      3.807671
  C      -3.639357      8.279154      2.505784
  C      -4.502048      7.756410      3.620092
  O      -5.667269      8.132777      3.733722
  N      -3.891235      6.805360      4.426514
  C      -4.617196      5.752495      4.690579
  C      -4.235328      8.426415      1.250406
  C      -9.570048     -3.607933      2.133630
  C      -9.274097     -3.233241      3.566709
  O      -8.840253     -4.062130      4.363101
  C      -9.491855     -1.814362      3.985407
  C     -10.118634     -0.869595      3.157805
  C     -10.270220      0.449952      3.577103
  C      -9.750412      0.823461      4.810919
  F      -9.916113      2.103617      5.212430
  C      -9.088233     -0.078252      5.653309
  C      -8.373970      0.339856      6.907399
  O      -8.457021     -0.321268      7.947976
  N      -7.529168      1.410218      6.680081
  C      -6.827387      1.897928      7.676748
  C      -9.004959     -1.406157      5.234677
  H      -8.159489      5.425948     -1.079524
  H      -6.638381      6.352534     -0.823948
  H      -6.725109      5.041415     -2.038903
  H      -8.087985      3.074672     -2.033640
  H      -8.737526      0.666802     -2.035753
  H      -5.246359     -0.999425      4.123900
  H      -6.308533      2.521606      1.832334
  H      -3.113473     10.552099     -2.132351
  H      -2.578310      8.930961     -2.600640
  H      -4.132200      9.562153     -3.229888
  H      -1.569615      9.547521     -0.558607
  H      -0.490603      9.333602      1.679014
  H      -5.590009      5.612378      4.198322
  H      -5.291753      8.180571      1.136918
  H      -9.350698     -4.671147      1.988229
  H      -8.948432     -3.000965      1.458113
  H     -10.623114     -3.413808      1.880118
  H     -10.491969     -1.157596      2.175242
  H     -10.774238      1.195042      2.961252
  H      -7.023959      1.639504      8.732189
  H      -8.506320     -2.138460      5.871204
  N      -4.226938      2.937844      3.317888
  H      -3.210163      2.899854      3.217486
  H      -4.553249      3.726939      2.745569
  H      -4.638975      2.090854      2.893002
  N      -6.795581      3.341123      4.484499
  N      -7.718624      3.647314      3.906525
92
Coordinates from ORCA-job orca E -6780.235635276091
  N      -4.881119      0.830154      5.084572
  Mo     -5.118915      2.892662      5.459022
  N      -5.803159      2.702817      7.391567
  C      -4.863125      3.119276      8.422030
  C      -3.524687      2.446240      8.110752
  N      -3.231836      2.445790      6.631864
  C      -2.754286      1.096673      6.203129
  C      -3.954002      0.175510      6.011745
  C      -2.277012      3.525181      6.252190
  C      -2.973448      4.877720      6.237423
  N      -4.253308      4.747935      5.522600
  H      -3.615013     -0.799316      5.626535
  H      -4.457781     -0.010886      6.976814
  H      -2.239652      1.218846      5.240021
  H      -2.034965      0.683071      6.930134
  H      -3.158681      5.242043      7.260550
  H      -2.337246      5.625261      5.739862
  H      -1.405326      3.534192      6.929100
  H      -1.917708      3.293596      5.240117
  H      -5.202050      2.822303      9.428193
  H      -4.774034      4.215236      8.409355
  H      -3.583962      1.398920      8.433659
  H      -2.689899      2.918294      8.651783
  C      -7.064800      5.374166     -1.039071
  C      -6.627702      4.382711      0.007924
  O      -5.877312      4.719516      0.926801
  C      -7.110820      2.969608     -0.092800
  C      -7.822574      2.451041     -1.187817
  C      -8.185176      1.106184     -1.203846
  C      -7.831416      0.276799     -0.138708
  F      -8.205904     -1.015727     -0.220935
  C      -7.124447      0.750549      0.980218
  C      -6.661965     -0.104374      2.134762
  O      -6.816863     -1.327924      2.161029
  N      -6.060635      0.672995      3.114007
  C      -5.410797      0.096349      4.097893
  C      -6.806229      2.111357      0.963911
  C      -3.473459      9.529643     -2.363606
  C      -4.218523      8.944882     -1.184282
  O      -5.376175      8.551078     -1.306090
  C      -3.512894      8.855133      0.130121
  C      -2.153239      9.178095      0.281406
  C      -1.532407      9.052184      1.520509
  C      -2.273306      8.591908      2.605881
  F      -1.642904      8.493432      3.797114
  C      -3.634219      8.273511      2.503292
  C      -4.495585      7.756508      3.621143
  O      -5.658392      8.139525      3.738646
  N      -3.887431      6.803492      4.427007
  C      -4.617362      5.754293      4.694531
  C      -4.234483      8.424983      1.250422
  C      -9.556710     -3.610747      2.136387
  C      -9.257925     -3.233841      3.568277
  O      -8.814710     -4.059459      4.362920
  C      -9.484527     -1.816494      3.987194
  C     -10.112595     -0.874710      3.157008
  C     -10.268058      0.444989      3.573990
  C      -9.752162      0.821896      4.808542
  F      -9.922419      2.102256      5.207104
  C      -9.090322     -0.077002      5.654152
  C      -8.379359      0.343803      6.909112
  O      -8.466188     -0.314886      7.950893
  N      -7.533168      1.413550      6.681737
  C      -6.829952      1.896775      7.680194
  C      -9.002254     -1.405188      5.237083
  H      -8.163174      5.435868     -1.076807
  H      -6.641301      6.360978     -0.822030
  H      -6.730089      5.049658     -2.036989
  H      -8.092131      3.085009     -2.033234
  H      -8.737424      0.675926     -2.039795
  H      -5.247106     -0.996534      4.119158
  H      -6.305114      2.526211      1.828447
  H      -3.110970     10.543339     -2.136134
  H      -2.591033      8.918339     -2.608189
  H      -4.142616      9.562424     -3.229768
  H      -1.568755      9.528177     -0.569577
  H      -0.481915      9.306730      1.663424
  H      -5.591511      5.617838      4.203807
  H      -5.293040      8.186280      1.141616
  H      -9.331520     -4.672575      1.990394
  H      -8.941535     -2.999995      1.458292
  H     -10.611795     -3.422575      1.886448
  H     -10.482152     -1.164534      2.173606
  H     -10.771606      1.188117      2.955384
  H      -7.024478      1.632317      8.734363
  H      -8.502171     -2.135038      5.875337
  N      -4.230800      2.943826      3.322228
  H      -3.213905      2.907296      3.222048
  H      -4.557254      3.734085      2.751663
  H      -4.641546      2.097720      2.894687
  N      -6.797805      3.345988      4.488870
  N      -7.719093      3.655258      3.909831
92
Coordinates from ORCA-job orca E -6780.235644780898
  N      -4.877055      0.832443      5.083431
  Mo     -5.118825      2.893626      5.463339
  N      -5.805401      2.702022      7.394521
  C      -4.866915      3.116284      8.427256
  C      -3.527802      2.444638      8.116259
  N      -3.233062      2.447229      6.637848
  C      -2.752999      1.099536      6.207049
  C      -3.951080      0.177393      6.011435
  C      -2.279499      3.528836      6.261319
  C      -2.977726      4.880397      6.247707
  N      -4.256662      4.750634      5.530704
  H      -3.610283     -0.796550      5.625581
  H      -4.456656     -0.010951      6.975211
  H      -2.236545      1.224657      5.245297
  H      -2.034552      0.685172      6.934458
  H      -3.165036      5.243074      7.271012
  H      -2.341467      5.629270      5.752198
  H      -1.408762      3.538017      6.939464
  H      -1.918325      3.299428      5.249421
  H      -5.207137      2.816748      9.432204
  H      -4.778367      4.212325      8.417337
  H      -3.586694      1.396655      8.437083
  H      -2.694100      2.916271      8.659351
  C      -7.077989      5.380351     -1.036290
  C      -6.635262      4.388403      0.007824
  O      -5.880394      4.725015      0.923071
  C      -7.119944      2.975631     -0.090493
  C      -7.847957      2.459993     -1.176285
  C      -8.213134      1.115812     -1.189114
  C      -7.845863      0.284207     -0.130282
  F      -8.224440     -1.007463     -0.208506
  C      -7.123335      0.755138      0.979788
  C      -6.649736     -0.101114      2.128872
  O      -6.792685     -1.326305      2.148279
  N      -6.053390      0.676750      3.110775
  C      -5.403339      0.099540      4.094350
  C      -6.802466      2.115176      0.960527
  C      -3.476828      9.510810     -2.365942
  C      -4.221794      8.933112     -1.183081
  O      -5.382141      8.545878     -1.300440
  C      -3.512993      8.842967      0.129627
  C      -2.151098      9.158612      0.276137
  C      -1.527337      9.032522      1.513706
  C      -2.267585      8.579272      2.602419
  F      -1.634355      8.481129      3.792155
  C      -3.630582      8.268127      2.504595
  C      -4.491017      7.757774      3.625998
  O      -5.651590      8.146788      3.746493
  N      -3.885349      6.803929      4.432624
  C      -4.617697      5.757038      4.701565
  C      -4.233734      8.419896      1.253121
  C      -9.543969     -3.615528      2.132720
  C      -9.241828     -3.232858      3.562319
  O      -8.792051     -4.054243      4.357698
  C      -9.473044     -1.815256      3.977583
  C     -10.096706     -0.875643      3.141385
  C     -10.254415      0.445071      3.554134
  C      -9.745833      0.825486      4.790763
  F      -9.919044      2.106763      5.184836
  C      -9.089593     -0.071369      5.642863
  C      -8.387295      0.351544      6.901989
  O      -8.487310     -0.301284      7.946125
  N      -7.534913      1.417387      6.676688
  C      -6.833187      1.895936      7.678891
  C      -8.998275     -1.400476      5.229077
  H      -8.176400      5.448585     -1.061466
  H      -6.646886      6.365184     -0.825256
  H      -6.757004      5.052038     -2.037338
  H      -8.128550      3.095704     -2.016782
  H      -8.778136      0.687777     -2.017670
  H      -5.237953     -0.993099      4.114132
  H      -6.288448      2.528292      1.818211
  H      -3.106816     10.522486     -2.141556
  H      -2.599360      8.893168     -2.612399
  H      -4.148624      9.546362     -3.229947
  H      -1.567102      9.503130     -0.577436
  H      -0.475036      9.281569      1.652935
  H      -5.591992      5.622530      4.210601
  H      -5.293841      8.186493      1.148209
  H      -9.316999     -4.677305      1.989850
  H      -8.932325     -3.005889      1.450471
  H     -10.600149     -3.429960      1.885015
  H     -10.461392     -1.167851      2.156930
  H     -10.754332      1.186577      2.930575
  H      -7.030612      1.627461      8.731400
  H      -8.502290     -2.128889      5.872215
  N      -4.226553      2.951351      3.327406
  H      -3.209286      2.917605      3.229653
  H      -4.552995      3.742789      2.758507
  H      -4.633928      2.105732      2.896100
  N      -6.794442      3.349527      4.488183
  N      -7.712522      3.661468      3.905556
92
Coordinates from ORCA-job orca E -6780.235649461456
  N      -4.873124      0.834469      5.082202
  Mo     -5.118538      2.894443      5.464467
  N      -5.806213      2.700428      7.394798
  C      -4.868866      3.114596      8.428598
  C      -3.528622      2.445325      8.117703
  N      -3.233020      2.449746      6.639521
  C      -2.750457      1.103293      6.207653
  C      -3.947004      0.179596      6.010227
  C      -2.281076      3.533388      6.264702
  C      -2.981502      4.883787      6.252118
  N      -4.259762      4.753001      5.534071
  H      -3.604726     -0.793522      5.623659
  H      -4.452883     -0.010317      6.973558
  H      -2.233362      1.230299      5.246492
  H      -2.031971      0.689249      6.935205
  H      -3.170193      5.245016      7.275670
  H      -2.345888      5.634076      5.757928
  H      -1.410773      3.543323      6.943405
  H      -1.918744      3.305680      5.252838
  H      -5.209215      2.813166      9.432950
  H      -4.782135      4.210797      8.420267
  H      -3.586071      1.396970      8.437612
  H      -2.695989      2.917764      8.661733
  C      -7.084929      5.383872     -1.036264
  C      -6.638102      4.392030      0.006313
  O      -5.880136      4.728883      0.918830
  C      -7.122881      2.979113     -0.090305
  C      -7.857628      2.464187     -1.171876
  C      -8.223204      1.120131     -1.183297
  C      -7.849533      0.287856     -0.127309
  F      -8.228694     -1.003702     -0.203925
  C      -7.120628      0.758120      0.978930
  C      -6.642542     -0.098614      2.125784
  O      -6.781745     -1.324316      2.142908
  N      -6.047398      0.679308      3.108282
  C      -5.397579      0.101956      4.091878
  C      -6.799217      2.117995      0.958368
  C      -3.472021      9.501252     -2.367387
  C      -4.219152      8.928260     -1.183598
  O      -5.380702      8.544465     -1.300552
  C      -3.510948      8.838167      0.129437
  C      -2.148453      9.151180      0.275882
  C      -1.525248      9.025596      1.513780
  C      -2.266728      8.575397      2.602902
  F      -1.633971      8.477768      3.792922
  C      -3.630304      8.266588      2.505073
  C      -4.491811      7.758948      3.626876
  O      -5.651929      8.149482      3.746391
  N      -3.887580      6.805393      4.434924
  C      -4.620457      5.759055      4.704337
  C      -4.232826      8.417852      1.253231
  C      -9.546883     -3.619012      2.131326
  C      -9.237251     -3.234225      3.558789
  O      -8.780292     -4.053986      4.351816
  C      -9.470635     -1.817265      3.974697
  C     -10.095631     -0.878215      3.138744
  C     -10.254319      0.442324      3.551525
  C      -9.745867      0.823191      4.788102
  F      -9.919213      2.104539      5.181837
  C      -9.089115     -0.073169      5.640213
  C      -8.388422      0.350041      6.900099
  O      -8.491971     -0.300641      7.945087
  N      -7.534101      1.414595      6.674735
  C      -6.833291      1.892935      7.677698
  C      -8.996242     -1.402083      5.226149
  H      -8.183310      5.456849     -1.051896
  H      -6.648291      6.367414     -0.830526
  H      -6.774344      5.052128     -2.039428
  H      -8.143654      3.100521     -2.010071
  H      -8.793549      0.692762     -2.008521
  H      -5.232025     -0.990678      4.111627
  H      -6.279880      2.530917      1.812982
  H      -3.098021     10.511821     -2.144684
  H      -2.597029      8.879728     -2.612920
  H      -4.143729      9.537970     -3.231415
  H      -1.563577      9.493295     -0.578050
  H      -0.472501      9.272755      1.652980
  H      -5.594885      5.624761      4.213609
  H      -5.293333      8.186262      1.148409
  H      -9.319485     -4.680719      1.988513
  H      -8.939934     -3.010053      1.444282
  H     -10.604557     -3.434492      1.889402
  H     -10.460642     -1.170699      2.154526
  H     -10.754844      1.183513      2.928032
  H      -7.031490      1.623084      8.729715
  H      -8.499705     -2.130041      5.869382
  N      -4.223644      2.955638      3.329060
  H      -3.206134      2.924929      3.232736
  H      -4.551280      3.746936      2.760747
  H      -4.627866      2.109359      2.896100
  N      -6.793123      3.349434      4.486786
  N      -7.709871      3.661296      3.902045
92
Coordinates from ORCA-job orca E -6780.235652711676
  N      -4.868701      0.836486      5.081520
  Mo     -5.117748      2.895468      5.465449
  N      -5.807016      2.699472      7.394809
  C      -4.871179      3.112895      8.430189
  C      -3.529984      2.445405      8.119746
  N      -3.232906      2.452015      6.641873
  C      -2.747477      1.106995      6.208992
  C      -3.942307      0.181541      6.009276
  C      -2.282240      3.537665      6.269411
  C      -2.984708      4.886991      6.257402
  N      -4.261872      4.755117      5.537690
  H      -3.598215     -0.790379      5.621375
  H      -4.448385     -0.010724      6.972042
  H      -2.229545      1.235936      5.248549
  H      -2.029093      0.693471      6.936939
  H      -3.175223      5.246863      7.281085
  H      -2.349489      5.638610      5.764741
  H      -1.412788      3.548214      6.949195
  H      -1.918181      3.311709      5.257774
  H      -5.212272      2.809392      9.433681
  H      -4.785675      4.209204      8.423872
  H      -3.586734      1.396602      8.438337
  H      -2.698375      2.917980      8.665227
  C      -7.093944      5.386234     -1.035191
  C      -6.642506      4.394263      0.005444
  O      -5.879950      4.730851      0.914180
  C      -7.129202      2.981753     -0.088054
  C      -7.874173      2.468248     -1.163205
  C      -8.241969      1.124762     -1.171821
  C      -7.860214      0.291577     -0.119501
  F      -8.242574     -0.999200     -0.193065
  C      -7.121006      0.760517      0.980572
  C      -6.635960     -0.096853      2.123958
  O      -6.769325     -1.323266      2.137930
  N      -6.042012      0.681454      3.106937
  C      -5.392340      0.104148      4.090612
  C      -6.797453      2.119766      0.957389
  C      -3.466935      9.488558     -2.369125
  C      -4.216284      8.920916     -1.184149
  O      -5.378925      8.540310     -1.300632
  C      -3.508860      8.831997      0.129381
  C      -2.146020      9.143416      0.275860
  C      -1.523533      9.019408      1.514278
  C      -2.266110      8.572242      2.603900
  F      -1.633969      8.476028      3.794342
  C      -3.630027      8.264868      2.505971
  C      -4.492503      7.760068      3.628368
  O      -5.652130      8.152010      3.747053
  N      -3.889298      6.807023      4.437960
  C      -4.622354      5.760803      4.707301
  C      -4.231804      8.414580      1.253589
  C      -9.543722     -3.621613      2.126930
  C      -9.230655     -3.234337      3.552994
  O      -8.770531     -4.052693      4.345662
  C      -9.465061     -1.817393      3.968073
  C     -10.089071     -0.878665      3.130977
  C     -10.248753      0.441933      3.543193
  C      -9.742580      0.823053      4.780614
  F      -9.916340      2.104470      5.174042
  C      -9.087453     -0.073051      5.634096
  C      -8.390825      0.350716      6.896134
  O      -8.500686     -0.296751      7.942297
  N      -7.533157      1.412931      6.671604
  C      -6.834525      1.891851      7.675654
  C      -8.993082     -1.401933      5.220379
  H      -8.191991      5.466838     -1.037774
  H      -6.648720      6.367438     -0.836741
  H      -6.797890      5.049509     -2.041023
  H      -8.167373      3.105383     -1.998307
  H      -8.820629      0.698651     -1.991888
  H      -5.226704     -0.988491      4.110382
  H      -6.269605      2.531957      1.807112
  H      -3.089338     10.498296     -2.148819
  H      -2.594187      8.863231     -2.613020
  H      -4.138397      9.525568     -3.233332
  H      -1.560310      9.483021     -0.578500
  H      -0.470529      9.265455      1.653494
  H      -5.596593      5.626326      4.216290
  H      -5.292507      8.183924      1.148669
  H      -9.317350     -4.683765      1.985726
  H      -8.937847     -3.015041      1.436872
  H     -10.601723     -3.436488      1.887083
  H     -10.452478     -1.171467      2.146261
  H     -10.748407      1.182948      2.918792
  H      -7.035208      1.622207      8.727315
  H      -8.497731     -2.129758      5.864674
  N      -4.219523      2.959807      3.331146
  H      -3.201818      2.930414      3.236463
  H      -4.546895      3.752010      2.764034
  H      -4.622103      2.113973      2.895918
  N      -6.790821      3.349367      4.484335
  N      -7.705811      3.661267      3.896881
92
Coordinates from ORCA-job orca E -6780.235654793541
  N      -4.867310      0.838224      5.080067
  Mo     -5.118275      2.896381      5.465622
  N      -5.809026      2.699173      7.394262
  C      -4.874314      3.111821      8.430908
  C      -3.532665      2.444959      8.120951
  N      -3.234360      2.453060      6.643318
  C      -2.747405      1.108817      6.209793
  C      -3.941375      0.182641      6.007895
  C      -2.284102      3.539739      6.272634
  C      -2.987460      4.888618      6.260899
  N      -4.263872      4.756646      5.539901
  H      -3.596201     -0.788489      5.619016
  H      -4.448060     -0.011204      6.970028
  H      -2.228491      1.238945      5.250050
  H      -2.029525      0.695283      6.938230
  H      -3.179188      5.247556      7.284681
  H      -2.352120      5.640901      5.769421
  H      -1.415341      3.550390      6.953293
  H      -1.918822      3.314810      5.261209
  H      -5.216283      2.807024      9.433714
  H      -4.789166      4.208166      8.426015
  H      -3.589467      1.395856      8.438540
  H      -2.701591      2.917181      8.667549
  C      -7.105430      5.393148     -1.031763
  C      -6.648513      4.400133      0.005562
  O      -5.880948      4.735738      0.910392
  C      -7.137075      2.988062     -0.085692
  C      -7.891553      2.476650     -1.155101
  C      -8.261663      1.133760     -1.161852
  C      -7.872903      0.299182     -0.113256
  F      -8.258963     -0.990651     -0.184260
  C      -7.124256      0.766090      0.981291
  C      -6.633311     -0.092906      2.120934
  O      -6.762460     -1.319791      2.131492
  N      -6.039572      0.684730      3.104712
  C      -5.390326      0.106634      4.088219
  C      -6.798154      2.124659      0.956342
  C      -3.458553      9.477822     -2.371616
  C      -4.210203      8.914621     -1.185966
  O      -5.373647      8.536524     -1.302614
  C      -3.504036      8.826860      0.128309
  C      -2.141146      9.137653      0.275597
  C      -1.519870      9.015081      1.514775
  C      -2.263697      8.569830      2.604340
  F      -1.632689      8.474926      3.795490
  C      -3.627670      8.263023      2.505557
  C      -4.491504      7.760283      3.627933
  O      -5.650830      8.153287      3.745322
  N      -3.889537      6.807623      4.438997
  C      -4.623411      5.762035      4.708588
  C      -4.228242      8.411379      1.252443
  C      -9.532537     -3.629860      2.127836
  C      -9.221428     -3.238971      3.553330
  O      -8.761620     -4.055253      4.348353
  C      -9.457458     -1.821372      3.965092
  C     -10.079174     -0.884287      3.124526
  C     -10.240801      0.436940      3.534018
  C      -9.739002      0.820094      4.772556
  F      -9.914459      2.101994      5.163790
  C      -9.086239     -0.074338      5.629525
  C      -8.394609      0.352183      6.893460
  O      -8.510221     -0.291444      7.941262
  N      -7.534285      1.412374      6.669046
  C      -6.837123      1.891851      7.673716
  C      -8.989723     -1.403797      5.218374
  H      -8.202913      5.481266     -1.020000
  H      -6.651534      6.371766     -0.840299
  H      -6.825052      5.052626     -2.040718
  H      -8.191001      3.115015     -1.987040
  H      -8.847928      0.709380     -1.977399
  H      -5.225287     -0.986109      4.107605
  H      -6.262296      2.535464      1.801692
  H      -3.078276     10.486980     -2.153341
  H      -2.587439      8.849447     -2.613527
  H      -4.129384      9.514792     -3.236316
  H      -1.554459      9.475652     -0.578728
  H      -0.466865      9.260782      1.654599
  H      -5.597487      5.627893      4.217202
  H      -5.288960      8.181086      1.146807
  H      -9.306832     -4.692614      1.989995
  H      -8.924805     -3.026144      1.436917
  H     -10.589903     -3.444298      1.885684
  H     -10.438739     -1.178826      2.138921
  H     -10.738650      1.176801      2.906827
  H      -7.039669      1.622959      8.725268
  H      -8.496118     -2.130432      5.865335
  N      -4.217355      2.962826      3.332424
  H      -3.199486      2.935184      3.239056
  H      -4.545215      3.755115      2.765821
  H      -4.617926      2.116702      2.896011
  N      -6.790092      3.350043      4.482060
  N      -7.703482      3.662154      3.892239
92
Coordinates from ORCA-job orca E -6780.235657186388
  N      -4.867356      0.840543      5.078149
  Mo     -5.119541      2.898036      5.465285
  N      -5.812760      2.699884      7.392892
  C      -4.879565      3.111498      8.431273
  C      -3.537590      2.444563      8.122481
  N      -3.237333      2.453878      6.645216
  C      -2.749379      1.110064      6.211444
  C      -3.942894      0.183892      6.006724
  C      -2.286636      3.540919      6.276570
  C      -2.989996      4.889782      6.264571
  N      -4.265499      4.758429      5.541932
  H      -3.596910     -0.786678      5.617195
  H      -4.450957     -0.011078      6.967897
  H      -2.228861      1.240970      5.252686
  H      -2.032672      0.696145      6.940807
  H      -3.183011      5.248083      7.288335
  H      -2.353897      5.642254      5.774369
  H      -1.418856      3.551224      6.958471
  H      -1.919913      3.316572      5.265538
  H      -5.223094      2.805685      9.433233
  H      -4.794158      4.207834      8.427763
  H      -3.595117      1.395202      8.439070
  H      -2.707042      2.916030      8.670530
  C      -7.118352      5.401504     -1.027049
  C      -6.655404      4.406708      0.005889
  O      -5.880781      4.740209      0.905457
  C      -7.148174      2.995838     -0.082101
  C      -7.918139      2.488353     -1.142229
  C      -8.293918      1.146960     -1.145243
  C      -7.895515      0.310100     -0.102124
  F      -8.289503     -0.977644     -0.168066
  C      -7.131013      0.773094      0.983006
  C      -6.631366     -0.088253      2.116976
  O      -6.753899     -1.315831      2.122431
  N      -6.038196      0.688721      3.101862
  C      -5.389897      0.109668      4.085459
  C      -6.799122      2.130075      0.954604
  C      -3.448587      9.466701     -2.374323
  C      -4.202977      8.909683     -1.187469
  O      -5.367897      8.536054     -1.303679
  C      -3.497512      8.822029      0.127185
  C      -2.134144      9.130666      0.274646
  C      -1.513600      9.008683      1.514250
  C      -2.258595      8.565977      2.604055
  F      -1.628219      8.471373      3.795580
  C      -3.622967      8.261206      2.505063
  C      -4.488071      7.761207      3.627770
  O      -5.646773      8.156088      3.744385
  N      -3.887841      6.808270      4.439936
  C      -4.623127      5.763693      4.709564
  C      -4.222846      8.409058      1.251551
  C      -9.511883     -3.643190      2.130279
  C      -9.207113     -3.246950      3.555608
  O      -8.750290     -4.060104      4.355592
  C      -9.445342     -1.827945      3.961199
  C     -10.062091     -0.893697      3.114000
  C     -10.226469      0.428848      3.518208
  C      -9.732493      0.815786      4.758659
  F      -9.910415      2.098795      5.145262
  C      -9.084486     -0.075761      5.622226
  C      -8.400643      0.355625      6.888856
  O      -8.524814     -0.282217      7.939111
  N      -7.536810      1.413104      6.664636
  C      -6.842076      1.893495      7.670478
  C      -8.985059     -1.406441      5.216071
  H      -8.214481      5.501821     -0.995054
  H      -6.650993      6.375710     -0.845789
  H      -6.860682      5.055309     -2.039974
  H      -8.226295      3.128699     -1.969444
  H      -8.892759      0.725819     -1.953294
  H      -5.225774     -0.983214      4.104613
  H      -6.250162      2.538106      1.792809
  H      -3.063874     10.474741     -2.158746
  H      -2.580267      8.833702     -2.614220
  H      -4.119066      9.504333     -3.239264
  H      -1.546557      9.466627     -0.579861
  H      -0.460273      9.252925      1.654195
  H      -5.597009      5.630442      4.217559
  H      -5.283870      8.180264      1.145649
  H      -9.286993     -4.706834      1.997929
  H      -8.899537     -3.043389      1.440003
  H     -10.567653     -3.456972      1.881895
  H     -10.414596     -1.191418      2.126824
  H     -10.720416      1.166704      2.885618
  H      -7.047192      1.625763      8.721862
  H      -8.495074     -2.131075      5.867996
  N      -4.214768      2.966473      3.333728
  H      -3.196733      2.939325      3.242068
  H      -4.541850      3.759702      2.768065
  H      -4.614347      2.120927      2.895515
  N      -6.789373      3.352042      4.478331
  N      -7.700371      3.664701      3.885137
92
Coordinates from ORCA-job orca E -6780.235658494725
  N      -4.868160      0.840945      5.077413
  Mo     -5.119823      2.898483      5.464617
  N      -5.813875      2.700247      7.391957
  C      -4.880983      3.111966      8.430619
  C      -3.539035      2.444642      8.122413
  N      -3.238210      2.453762      6.645250
  C      -2.750657      1.109650      6.211785
  C      -3.944491      0.183992      6.006554
  C      -2.286944      3.540374      6.276839
  C      -2.989742      4.889541      6.264480
  N      -4.265167      4.758654      5.541596
  H      -3.598644     -0.786742      5.617302
  H      -4.453208     -0.010621      6.967447
  H      -2.229656      1.240243      5.253247
  H      -2.034460      0.695449      6.941485
  H      -3.182782      5.248075      7.288168
  H      -2.353240      5.641700      5.774326
  H      -1.419397      3.550400      6.959039
  H      -1.920034      3.315720      5.265945
  H      -5.224974      2.806498      9.432516
  H      -4.795224      4.208275      8.426875
  H      -3.596972      1.395311      8.439019
  H      -2.708543      2.915913      8.670713
  C      -7.122286      5.403664     -1.025959
  C      -6.657589      4.408256      0.005513
  O      -5.881292      4.741220      0.903852
  C      -7.151465      2.997703     -0.081686
  C      -7.926284      2.491463     -1.138895
  C      -8.304176      1.150645     -1.140487
  C      -7.903215      0.313193     -0.098814
  F      -8.300198     -0.973773     -0.162600
  C      -7.133780      0.774903      0.983271
  C      -6.632011     -0.087111      2.115809
  O      -6.753222     -1.314809      2.120130
  N      -6.038614      0.689573      3.100878
  C      -5.390695      0.110213      4.084577
  C      -6.799580      2.131271      0.953492
  C      -3.443720      9.464110     -2.375042
  C      -4.198886      8.907753     -1.188359
  O      -5.363485      8.533344     -1.305312
  C      -3.494537      8.821621      0.126993
  C      -2.131619      9.131783      0.275546
  C      -1.512063      9.011025      1.515763
  C      -2.257547      8.567939      2.605075
  F      -1.628184      8.474428      3.797234
  C      -3.621501      8.261747      2.505004
  C      -4.487028      7.761240      3.627141
  O      -5.646019      8.155550      3.743088
  N      -3.886863      6.808496      4.439572
  C      -4.622313      5.763997      4.709145
  C      -4.220454      8.408468      1.250920
  C      -9.504446     -3.647033      2.131527
  C      -9.203274     -3.249929      3.557355
  O      -8.748564     -4.062490      4.359151
  C      -9.442237     -1.830501      3.961192
  C     -10.057732     -0.897249      3.112040
  C     -10.223147      0.425659      3.514669
  C      -9.731289      0.813913      4.755540
  F      -9.910391      2.097189      5.140657
  C      -9.084314     -0.076614      5.621012
  C      -8.401871      0.356365      6.887864
  O      -8.526755     -0.280733      7.938527
  N      -7.538091      1.413827      6.663492
  C      -6.843560      1.894275      7.669507
  C      -8.984003     -1.407682      5.216402
  H      -8.217931      5.507347     -0.987888
  H      -6.651207      6.376588     -0.847441
  H      -6.871295      5.056325     -2.040102
  H      -8.236769      3.132332     -1.964830
  H      -8.906915      0.730529     -1.946173
  H      -5.226988     -0.982722      4.103778
  H      -6.246516      2.538316      1.789444
  H      -3.060035     10.472709     -2.160241
  H      -2.574651      8.831509     -2.613249
  H      -4.113327      9.500243     -3.240719
  H      -1.543604      9.468024     -0.578557
  H      -0.459126      9.256479      1.656533
  H      -5.596005      5.630797      4.216703
  H      -5.281133      8.178492      1.144100
  H      -9.279394     -4.710788      2.000384
  H      -8.890095     -3.047510      1.442777
  H     -10.559497     -3.460858      1.880063
  H     -10.408115     -1.196057      2.124466
  H     -10.716236      1.162752      2.880529
  H      -7.048678      1.626786      8.720927
  H      -8.494810     -2.131610      5.869705
  N      -4.214369      2.966904      3.333490
  H      -3.196325      2.939726      3.241966
  H      -4.541402      3.760129      2.767811
  H      -4.613936      2.121341      2.895349
  N      -6.789451      3.352487      4.477422
  N      -7.700083      3.664854      3.883513
92
Coordinates from ORCA-job orca E -6780.235660224909
  N      -4.869361      0.840453      5.077363
  Mo     -5.119317      2.898505      5.463264
  N      -5.814373      2.700636      7.390351
  C      -4.881542      3.113436      8.428775
  C      -3.539641      2.445485      8.121687
  N      -3.238268      2.453203      6.644616
  C      -2.752012      1.108178      6.212308
  C      -3.946710      0.183569      6.007518
  C      -2.285890      3.538571      6.275588
  C      -2.987411      4.888411      6.262279
  N      -4.263082      4.758081      5.539720
  H      -3.601580     -0.787876      5.619383
  H      -4.456171     -0.009546      6.968308
  H      -2.230692      1.237532      5.253767
  H      -2.036386      0.693748      6.942428
  H      -3.179898      5.247944      7.285737
  H      -2.350394      5.639719      5.771475
  H      -1.418428      3.548256      6.957903
  H      -1.919182      3.312771      5.264880
  H      -5.225807      2.809412      9.431006
  H      -4.795390      4.209712      8.423568
  H      -3.597946      1.396438      8.439156
  H      -2.709222      2.917054      8.669833
  C      -7.118716      5.401671     -1.027864
  C      -6.655332      4.406234      0.003998
  O      -5.879712      4.739091      0.903005
  C      -7.150217      2.996020     -0.082970
  C      -7.927347      2.490424     -1.138867
  C      -8.307384      1.150218     -1.139151
  C      -7.906443      0.312763     -0.097452
  F      -8.305723     -0.973615     -0.159443
  C      -7.134703      0.773781      0.983162
  C      -6.633291     -0.088144      2.115940
  O      -6.755156     -1.315764      2.120812
  N      -6.039360      0.688604      3.100675
  C      -5.392158      0.109363      4.084913
  C      -6.798136      2.129526      0.952039
  C      -3.442758      9.468071     -2.374273
  C      -4.197678      8.910136     -1.188165
  O      -5.361549      8.533730     -1.305895
  C      -3.493927      8.824895      0.127574
  C      -2.131642      9.137471      0.277025
  C      -1.512547      9.017294      1.517530
  C      -2.257830      8.572349      2.606205
  F      -1.629061      8.479286      3.798727
  C      -3.621169      8.263794      2.505258
  C      -4.486270      7.761287      3.626755
  O      -5.645838      8.154126      3.742736
  N      -3.885232      6.808533      4.438458
  C      -4.620310      5.763668      4.707770
  C      -4.219741      8.409984      1.250930
  C      -9.502707     -3.647466      2.132574
  C      -9.204980     -3.251438      3.559410
  O      -8.752798     -4.064522      4.362074
  C      -9.443792     -1.831835      3.963028
  C     -10.059306     -0.898837      3.113593
  C     -10.224690      0.424178      3.515884
  C      -9.732494      0.812893      4.756491
  F      -9.911751      2.096298      5.140983
  C      -9.085280     -0.077385      5.622180
  C      -8.401272      0.355852      6.888043
  O      -8.523190     -0.282785      7.938259
  N      -7.539375      1.414599      6.663203
  C      -6.844093      1.894955      7.668862
  C      -8.985298     -1.408614      5.217972
  H      -8.214057      5.508016     -0.987610
  H      -6.645164      6.373635     -0.850660
  H      -6.870548      5.053314     -2.042294
  H      -8.237839      3.131288     -1.964798
  H      -8.911893      0.730647     -1.943798
  H      -5.229059     -0.983639      4.104878
  H      -6.243101      2.535965      1.786947
  H      -3.061776     10.477670     -2.159324
  H      -2.571884      8.837577     -2.611433
  H      -4.111608      9.502406     -3.240606
  H      -1.543750      9.475273     -0.576549
  H      -0.460139      9.264621      1.658983
  H      -5.593896      5.630259      4.215095
  H      -5.279947      8.178182      1.143340
  H      -9.277145     -4.711035      2.000938
  H      -8.886850     -3.046630      1.446301
  H     -10.557165     -3.461446      1.878478
  H     -10.409671     -1.198055      2.126172
  H     -10.717987      1.161002      2.881602
  H      -7.048106      1.627746      8.720506
  H      -8.495996     -2.132373      5.871400
  N      -4.213740      2.965419      3.332390
  H      -3.195757      2.937420      3.240473
  H      -4.540545      3.758355      2.766149
  H      -4.614148      2.119758      2.895208
  N      -6.789361      3.351880      4.476781
  N      -7.700330      3.662874      3.882682
