98
Coordinates from ORCA-job orca E -6478.086220504817
  N      -4.638728      3.599312      5.119316
  Mo     -3.956368      1.810935      4.680588
  N      -4.489662      0.931504      6.344889
  C      -3.605303      1.069143      7.487190
  C      -3.012992      2.484055      7.483944
  N      -2.475424      2.797070      6.148700
  C      -2.473082      4.246038      5.908935
  C      -3.915206      4.721017      5.657494
  C      -1.126465      2.236958      5.969538
  C      -1.085589      1.587778      4.573774
  N      -2.290432      0.795913      4.463017
  H      -3.910940      5.563334      4.947102
  H      -4.379133      5.081912      6.588582
  H      -1.879690      4.434100      5.009715
  H      -2.021671      4.783462      6.752270
  H      -0.174969      0.992414      4.457307
  H      -1.089594      2.368849      3.803603
  H      -0.955953      1.457155      6.715819
  H      -0.353354      3.002401      6.080389
  H      -4.142281      0.916261      8.431608
  H      -2.802646      0.317944      7.437638
  H      -3.823786      3.183326      7.700849
  H      -2.238340      2.589825      8.251754
  C      -5.729830      3.856586      4.244856
  C      -7.032482      4.272914      4.950313
  C      -7.604621      3.062088      5.692735
  O      -7.660695      1.955017      4.790409
  C      -8.730322      1.957469      3.944903
  N      -9.907345      2.273386      4.471678
  C     -10.944164      2.331325      3.652544
  N     -10.934481      2.168540      2.359383
  C      -9.740129      1.901460      1.787959
  C      -9.652144      1.807458      0.395308
  C      -8.403827      1.575502     -0.158853
  C      -7.299918      1.484801      0.672966
  N      -7.335207      1.592579      2.002165
  C      -8.558233      1.772770      2.559407
  C      -2.054322     -0.615237      4.663857
  C      -1.470180     -1.294011      3.394395
  C      -2.454967     -2.229664      2.677048
  O      -2.350508     -2.159232      1.252208
  C      -2.882678     -1.109158      0.648884
  N      -3.378880     -0.112517      1.346043
  C      -4.002499      0.872026      0.683960
  N      -4.163505      0.975400     -0.598441
  C      -3.610572     -0.003662     -1.367068
  C      -3.706351      0.031648     -2.772205
  C      -3.133450     -0.986335     -3.491225
  C      -2.477445     -2.023321     -2.804456
  N      -2.376001     -2.083149     -1.500971
  C      -2.926368     -1.095194     -0.783660
  C      -5.731400      0.276412      6.655216
  C      -5.664114     -1.270275      6.755426
  C      -6.832241     -1.916173      6.010252
  O      -6.609857     -1.787843      4.598719
  C      -7.569685     -1.270128      3.791615
  N      -8.710683     -0.843874      4.292466
  C      -9.667242     -0.547039      3.421556
  N      -9.671345     -0.769739      2.136726
  C      -8.486779     -1.136563      1.593890
  C      -8.374867     -1.373168      0.216522
  C      -7.155974     -1.821508     -0.273745
  C      -6.091165     -1.958127      0.598738
  N      -6.147529     -1.703858      1.904399
  C      -7.342187     -1.330689      2.393817
  H      -5.470165      4.621167      3.479906
  H      -5.904782      2.887218      3.748612
  H      -6.859558      5.088178      5.653289
  H      -7.754289      4.608279      4.199511
  H      -8.600308      3.263796      6.095829
  H      -6.926721      2.755329      6.492614
  H     -11.895600      2.568424      4.111638
  H     -10.542501      1.899169     -0.204987
  H      -8.270753      1.484256     -1.225362
  H      -6.319711      1.319980      0.252976
  H      -1.351068     -0.774876      5.494274
  H      -3.006427     -1.092097      4.923871
  H      -0.570143     -1.853502      3.643809
  H      -1.189837     -0.503215      2.695072
  H      -3.492417     -2.001647      2.953227
  H      -2.243621     -3.276845      2.900795
  H      -4.407299      1.656272      1.295793
  H      -4.218377      0.858976     -3.239208
  H      -3.176732     -0.998046     -4.568419
  H      -2.013666     -2.838443     -3.342159
  H      -6.440189      0.520001      5.861403
  H      -6.145452      0.660837      7.601218
  H      -4.734900     -1.625813      6.303016
  H      -5.688461     -1.601436      7.792073
  H      -7.785740     -1.448350      6.267561
  H      -6.883364     -2.989426      6.222958
  H     -10.592875     -0.198171      3.851901
  H      -9.235963     -1.246297     -0.420243
  H      -7.031491     -2.054486     -1.319444
  H      -5.129173     -2.306833      0.242688
  N      -5.288559      1.059993      3.197937
  H      -5.681076      1.595842      2.415970
  H      -5.647689      0.100450      3.143366
98
Coordinates from ORCA-job orca E -6478.122677630499
  N      -4.607056      3.607161      5.177922
  Mo     -3.915986      1.818515      4.725243
  N      -4.472215      0.913430      6.366701
  C      -3.601917      1.043845      7.525731
  C      -3.018642      2.463262      7.552545
  N      -2.461536      2.799100      6.226441
  C      -2.457666      4.253503      6.004216
  C      -3.891913      4.724777      5.739330
  C      -1.103794      2.248335      6.051686
  C      -1.047711      1.624759      4.642758
  N      -2.245719      0.816633      4.505740
  H      -3.882014      5.576335      5.039216
  H      -4.368927      5.073238      6.670341
  H      -1.850976      4.453272      5.114444
  H      -2.017223      4.782144      6.861017
  H      -0.129759      1.038381      4.521083
  H      -1.051123      2.422361      3.887195
  H      -0.932674      1.457055      6.788056
  H      -0.337103      3.019929      6.183036
  H      -4.152784      0.875264      8.460768
  H      -2.792661      0.297112      7.478865
  H      -3.837005      3.156699      7.767318
  H      -2.254954      2.562675      8.334868
  C      -5.696832      3.892244      4.292952
  C      -7.009685      4.314406      5.000362
  C      -7.615955      3.113658      5.721416
  O      -7.742991      2.041046      4.782386
  C      -8.881094      2.102418      4.022973
  N     -10.000111      2.369195      4.683943
  C     -11.131848      2.451358      3.985373
  N     -11.270276      2.352545      2.687812
  C     -10.139358      2.135821      1.977279
  C     -10.205249      2.089909      0.575625
  C      -9.027619      1.894385     -0.124362
  C      -7.828737      1.800508      0.577913
  N      -7.728253      1.860769      1.901710
  C      -8.871622      1.995431      2.608799
  C      -1.963262     -0.592519      4.681202
  C      -1.348086     -1.221946      3.398721
  C      -2.238854     -2.230093      2.643643
  O      -2.121595     -2.157226      1.211668
  C      -2.791674     -1.224233      0.543881
  N      -3.528002     -0.323679      1.161450
  C      -4.288045      0.494096      0.404003
  N      -4.367182      0.520256     -0.897767
  C      -3.569605     -0.353770     -1.575587
  C      -3.562330     -0.387760     -2.986195
  C      -2.747731     -1.297653     -3.616819
  C      -1.955001     -2.163421     -2.837442
  N      -1.943165     -2.157596     -1.522286
  C      -2.730736     -1.268659     -0.891361
  C      -5.726416      0.247275      6.641563
  C      -5.689850     -1.307144      6.736367
  C      -6.857074     -1.936906      5.969115
  O      -6.608756     -1.827934      4.556774
  C      -7.528386     -1.286329      3.725971
  N      -8.662262     -0.796373      4.190491
  C      -9.582662     -0.447104      3.283979
  N      -9.551110     -0.662952      1.992189
  C      -8.369037     -1.097959      1.487040
  C      -8.217189     -1.320664      0.106460
  C      -7.013053     -1.835363     -0.345001
  C      -5.985817     -2.049607      0.567545
  N      -6.072497     -1.803829      1.873633
  C      -7.262910     -1.364759      2.328514
  H      -5.424583      4.667848      3.545225
  H      -5.879811      2.938896      3.775143
  H      -6.803553      5.114395      5.716325
  H      -7.734430      4.681536      4.264618
  H      -8.599866      3.321432      6.152595
  H      -6.925670      2.776373      6.499889
  H     -12.031005      2.647736      4.562995
  H     -11.163095      2.182419      0.082306
  H      -9.020938      1.829425     -1.202366
  H      -6.884617      1.666843      0.054384
  H      -1.252049     -0.725458      5.511294
  H      -2.889320     -1.122361      4.937141
  H      -0.415224     -1.731811      3.646809
  H      -1.113095     -0.397613      2.719667
  H      -3.303113     -2.123506      2.893696
  H      -1.912071     -3.247127      2.874638
  H      -4.913507      1.191265      0.948281
  H      -4.191799      0.306593     -3.528537
  H      -2.706644     -1.354472     -4.696571
  H      -1.301085     -2.890849     -3.307247
  H      -6.416503      0.505595      5.834227
  H      -6.155814      0.628124      7.583326
  H      -4.756000     -1.682220      6.304698
  H      -5.743750     -1.636921      7.775663
  H      -7.804531     -1.445269      6.210614
  H      -6.937365     -3.009363      6.183565
  H     -10.501774     -0.026322      3.682618
  H      -9.042457     -1.122883     -0.564694
  H      -6.863098     -2.060556     -1.392871
  H      -5.034353     -2.452911      0.236588
  N      -5.200338      1.079852      3.247381
  H      -5.579289      1.619571      2.466086
  H      -5.552685      0.120417      3.177304
98
Coordinates from ORCA-job orca E -6478.149268025249
  N      -4.566183      3.651813      5.167200
  Mo     -3.937546      1.832588      4.720924
  N      -4.507286      0.932583      6.361003
  C      -3.622704      1.053376      7.516990
  C      -3.011150      2.457289      7.551091
  N      -2.446966      2.779300      6.219747
  C      -2.397322      4.236610      5.991197
  C      -3.811937      4.748770      5.725615
  C      -1.100888      2.187880      6.037462
  C      -1.068314      1.570347      4.627664
  N      -2.292790      0.789648      4.490214
  H      -3.776668      5.597732      5.022145
  H      -4.277770      5.116454      6.657379
  H      -1.784028      4.412414      5.098153
  H      -1.935505      4.754342      6.846274
  H      -0.165824      0.957927      4.497966
  H      -1.049610      2.373176      3.874549
  H      -0.949388      1.390494      6.774837
  H      -0.311253      2.939922      6.168759
  H      -4.175089      0.890250      8.453938
  H      -2.823966      0.292547      7.466234
  H      -3.811443      3.173039      7.770861
  H      -2.241109      2.536390      8.333148
  C      -5.658237      3.987476      4.279929
  C      -6.952482      4.462305      4.987738
  C      -7.582751      3.277479      5.699948
  O      -7.716356      2.220803      4.735672
  C      -8.847003      2.215618      3.968197
  N      -9.997255      2.365438      4.606543
  C     -11.129056      2.309129      3.885184
  N     -11.241019      2.169644      2.582084
  C     -10.076553      2.065601      1.893508
  C     -10.109380      1.941286      0.490723
  C      -8.909361      1.830542     -0.182581
  C      -7.711499      1.909520      0.538573
  N      -7.640694      2.044309      1.858150
  C      -8.805451      2.087324      2.547932
  C      -2.069269     -0.636208      4.658528
  C      -1.468536     -1.284180      3.376730
  C      -2.399541     -2.237489      2.603514
  O      -2.244391     -2.150297      1.170138
  C      -2.843061     -1.159988      0.514437
  N      -3.520279     -0.229595      1.152861
  C      -4.215625      0.661553      0.410737
  N      -4.282250      0.733710     -0.897817
  C      -3.535003     -0.178982     -1.590663
  C      -3.513090     -0.174871     -3.003730
  C      -2.754384     -1.121952     -3.655527
  C      -2.028427     -2.065479     -2.894926
  N      -2.029610     -2.100120     -1.573438
  C      -2.765918     -1.172472     -0.923946
  C      -5.770300      0.275071      6.656111
  C      -5.708852     -1.282702      6.793194
  C      -6.860353     -1.990726      6.077323
  O      -6.622219     -1.940449      4.659144
  C      -7.563298     -1.465108      3.828621
  N      -8.707433     -0.994962      4.290485
  C      -9.641581     -0.667868      3.375701
  N      -9.587712     -0.871478      2.076943
  C      -8.394881     -1.288588      1.576217
  C      -8.220810     -1.473340      0.188562
  C      -7.004628     -1.958542     -0.258615
  C      -5.976758     -2.182450      0.668305
  N      -6.084050     -1.963237      1.976121
  C      -7.290072     -1.550720      2.426571
  H      -5.356895      4.749751      3.532884
  H      -5.891606      3.051336      3.759359
  H      -6.720358      5.256507      5.708525
  H      -7.664054      4.859228      4.250867
  H      -8.560899      3.488449      6.145925
  H      -6.889525      2.918880      6.469247
  H     -12.056717      2.413470      4.450804
  H     -11.067816      1.896395     -0.018419
  H      -8.877762      1.689960     -1.257072
  H      -6.749193      1.847006      0.026482
  H      -1.371170     -0.806284      5.494951
  H      -3.022206     -1.124189      4.906220
  H      -0.559823     -1.838220      3.636288
  H      -1.184404     -0.468469      2.702073
  H      -3.460225     -2.071370      2.841724
  H      -2.136323     -3.276814      2.825298
  H      -4.804147      1.381615      0.981856
  H      -4.089879      0.579202     -3.534143
  H      -2.705884     -1.150103     -4.741193
  H      -1.419373     -2.823817     -3.387715
  H      -6.473115      0.522300      5.853001
  H      -6.188636      0.673425      7.596980
  H      -4.768112     -1.651470      6.363303
  H      -5.742537     -1.574023      7.849108
  H      -7.824572     -1.522320      6.308837
  H      -6.899744     -3.055744      6.342358
  H     -10.569322     -0.229968      3.768892
  H      -9.042414     -1.251386     -0.491546
  H      -6.835169     -2.151087     -1.314938
  H      -5.007416     -2.558492      0.337486
  N      -5.227793      1.126095      3.281276
  H      -5.594002      1.669058      2.496846
  H      -5.611450      0.177487      3.213150
98
Coordinates from ORCA-job orca E -6478.165258818974
  N      -4.566270      3.638949      5.160423
  Mo     -3.939454      1.808046      4.732222
  N      -4.497783      0.906356      6.368255
  C      -3.604623      1.042820      7.524326
  C      -3.008419      2.450016      7.564138
  N      -2.444393      2.778301      6.227673
  C      -2.397365      4.239515      5.988132
  C      -3.809528      4.741255      5.716682
  C      -1.088606      2.191161      6.033185
  C      -1.058111      1.589392      4.619785
  N      -2.280138      0.792452      4.482635
  H      -3.777785      5.587285      5.008584
  H      -4.279719      5.114197      6.646944
  H      -1.780896      4.406745      5.092839
  H      -1.930853      4.763181      6.839947
  H      -0.150731      0.982645      4.476455
  H      -1.044582      2.399748      3.871513
  H      -0.929620      1.391932      6.770355
  H      -0.303310      2.951192      6.168189
  H      -4.157927      0.871861      8.461376
  H      -2.796428      0.288969      7.475130
  H      -3.812689      3.164553      7.784037
  H      -2.237075      2.535526      8.347943
  C      -5.675281      3.998273      4.274973
  C      -6.962781      4.480085      4.986852
  C      -7.635154      3.304919      5.685572
  O      -7.803548      2.256933      4.700926
  C      -8.914836      2.260377      3.925221
  N     -10.085821      2.402277      4.519727
  C     -11.199632      2.331356      3.749218
  N     -11.263201      2.183508      2.436566
  C     -10.063261      2.084741      1.797238
  C     -10.029385      1.940640      0.390085
  C      -8.806729      1.828522     -0.231977
  C      -7.628014      1.919058      0.540889
  N      -7.614724      2.069177      1.859841
  C      -8.813715      2.119728      2.501256
  C      -2.077205     -0.642502      4.642267
  C      -1.489667     -1.301011      3.360047
  C      -2.466721     -2.218595      2.606920
  O      -2.314833     -2.150500      1.164400
  C      -2.876708     -1.129089      0.518865
  N      -3.485396     -0.166639      1.179963
  C      -4.151230      0.766385      0.455754
  N      -4.253127      0.852962     -0.857015
  C      -3.570355     -0.103885     -1.566246
  C      -3.584793     -0.096991     -2.981140
  C      -2.894848     -1.082208     -3.657718
  C      -2.197516     -2.069961     -2.920528
  N      -2.162650     -2.114009     -1.593221
  C      -2.834857     -1.144893     -0.923306
  C      -5.763028      0.241858      6.659514
  C      -5.674245     -1.308181      6.815181
  C      -6.814780     -2.037494      6.119576
  O      -6.577616     -2.001908      4.694353
  C      -7.519044     -1.531656      3.874263
  N      -8.652195     -1.031884      4.334814
  C      -9.588963     -0.679146      3.414519
  N      -9.533332     -0.868252      2.108566
  C      -8.346383     -1.324990      1.611724
  C      -8.164387     -1.501428      0.218951
  C      -6.958368     -2.004656     -0.227020
  C      -5.930889     -2.270119      0.708189
  N      -6.044767     -2.070123      2.015473
  C      -7.246908     -1.629637      2.465058
  H      -5.365442      4.757701      3.533246
  H      -5.942432      3.084380      3.743280
  H      -6.718010      5.268090      5.717069
  H      -7.659462      4.902787      4.246432
  H      -8.609129      3.540622      6.134223
  H      -6.961428      2.905696      6.456081
  H     -12.152213      2.428184      4.282165
  H     -10.970899      1.884204     -0.158431
  H      -8.733145      1.672320     -1.308926
  H      -6.644947      1.852790      0.059987
  H      -1.386648     -0.827436      5.483808
  H      -3.041902     -1.110073      4.888991
  H      -0.591526     -1.878483      3.622551
  H      -1.179403     -0.498879      2.676472
  H      -3.515215     -1.998408      2.859170
  H      -2.254031     -3.271154      2.829428
  H      -4.685316      1.516393      1.057575
  H      -4.136664      0.691754     -3.496945
  H      -2.877959     -1.108243     -4.749360
  H      -1.643769     -2.857943     -3.442039
  H      -6.469553      0.481475      5.852931
  H      -6.185127      0.650574      7.595282
  H      -4.724515     -1.668343      6.390202
  H      -5.701119     -1.586578      7.879665
  H      -7.785698     -1.577573      6.349303
  H      -6.841392     -3.100569      6.399275
  H     -10.500286     -0.198291      3.808780
  H      -8.979061     -1.244661     -0.464027
  H      -6.784014     -2.183101     -1.289935
  H      -4.963314     -2.659540      0.371247
  N      -5.197662      1.071492      3.372292
  H      -5.588208      1.584067      2.575533
  H      -5.560023      0.115917      3.330562
98
Coordinates from ORCA-job orca E -6478.174978640579
  N      -4.545950      3.658041      5.143095
  Mo     -3.953427      1.808151      4.737247
  N      -4.524176      0.915187      6.364356
  C      -3.632345      1.044153      7.524625
  C      -3.016953      2.441569      7.568760
  N      -2.438451      2.764906      6.235847
  C      -2.366921      4.224933      5.990027
  C      -3.769624      4.746760      5.704743
  C      -1.089601      2.158079      6.036758
  C      -1.066124      1.579327      4.617250
  N      -2.293196      0.796342      4.468865
  H      -3.720458      5.591292      4.996028
  H      -4.242413      5.130042      6.629501
  H      -1.740040      4.373141      5.098997
  H      -1.892770      4.742945      6.840661
  H      -0.167342      0.962678      4.460872
  H      -1.040136      2.397846      3.879360
  H      -0.943907      1.352183      6.768918
  H      -0.296690      2.907872      6.183745
  H      -4.195033      0.878270      8.457247
  H      -2.835408      0.279095      7.481791
  H      -3.809010      3.171711      7.781080
  H      -2.249749      2.516428      8.357383
  C      -5.653451      4.059092      4.266347
  C      -6.916829      4.557083      4.993446
  C      -7.610840      3.387572      5.686805
  O      -7.800258      2.337561      4.702751
  C      -8.916719      2.335396      3.958230
  N     -10.086840      2.449024      4.555735
  C     -11.196489      2.324979      3.784097
  N     -11.252538      2.147792      2.475648
  C     -10.046863      2.076262      1.840006
  C     -10.000722      1.883362      0.438337
  C      -8.775265      1.784487     -0.176634
  C      -7.598350      1.933874      0.596290
  N      -7.594306      2.126581      1.909081
  C      -8.802708      2.168656      2.538805
  C      -2.120238     -0.644414      4.611716
  C      -1.531846     -1.306317      3.333727
  C      -2.539066     -2.190205      2.585244
  O      -2.378912     -2.141006      1.140139
  C      -2.915620     -1.098897      0.505376
  N      -3.487949     -0.125511      1.185029
  C      -4.131751      0.834052      0.479314
  N      -4.249614      0.941804     -0.828835
  C      -3.604041     -0.030176     -1.553405
  C      -3.636849     -0.006939     -2.966830
  C      -2.986846     -1.004543     -3.662281
  C      -2.310898     -2.020736     -2.946110
  N      -2.258357     -2.083770     -1.621208
  C      -2.891904     -1.101689     -0.935385
  C      -5.803637      0.270561      6.631364
  C      -5.720720     -1.267762      6.821974
  C      -6.853073     -2.010296      6.133990
  O      -6.597074     -2.030596      4.704919
  C      -7.523267     -1.599094      3.843944
  N      -8.667162     -1.075484      4.244713
  C      -9.568077     -0.747215      3.279071
  N      -9.466145     -0.961215      1.982449
  C      -8.267299     -1.451359      1.548237
  C      -8.027789     -1.656445      0.167556
  C      -6.811158     -2.175246     -0.220482
  C      -5.824766     -2.438479      0.760832
  N      -5.992273     -2.217498      2.056673
  C      -7.205786     -1.752946      2.447648
  H      -5.323440      4.814111      3.530769
  H      -5.964861      3.167611      3.719555
  H      -6.658512      5.332084      5.732628
  H      -7.600750      5.004194      4.255762
  H      -8.576807      3.644601      6.142006
  H      -6.950185      2.956455      6.451042
  H     -12.150802      2.396692      4.314392
  H     -10.939391      1.778644     -0.107301
  H      -8.694527      1.586765     -1.246799
  H      -6.617747      1.876376      0.112848
  H      -1.446418     -0.847844      5.462562
  H      -3.096487     -1.091678      4.846791
  H      -0.649720     -1.904316      3.603538
  H      -1.189818     -0.515149      2.653247
  H      -3.576711     -1.926417      2.834350
  H      -2.372868     -3.250544      2.809394
  H      -4.636361      1.587568      1.099738
  H      -4.170892      0.802804     -3.467043
  H      -2.985111     -1.019844     -4.753346
  H      -1.790644     -2.816697     -3.487111
  H      -6.491532      0.508246      5.807962
  H      -6.238484      0.704122      7.549903
  H      -4.763375     -1.640351      6.427383
  H      -5.761907     -1.519066      7.892781
  H      -7.828127     -1.546507      6.332459
  H      -6.883281     -3.062963      6.448516
  H     -10.477595     -0.237753      3.623220
  H      -8.807727     -1.395570     -0.550415
  H      -6.591799     -2.368913     -1.271617
  H      -4.849685     -2.838283      0.465190
  N      -5.203842      1.066970      3.437056
  H      -5.606649      1.559268      2.627762
  H      -5.566631      0.110438      3.422543
98
Coordinates from ORCA-job orca E -6478.180860905002
  N      -4.575255      3.614087      5.110046
  Mo     -3.960665      1.761723      4.746449
  N      -4.508609      0.871330      6.377126
  C      -3.616634      1.024511      7.533812
  C      -3.029172      2.432509      7.572188
  N      -2.452444      2.761116      6.241603
  C      -2.406216      4.218626      5.979944
  C      -3.814878      4.714619      5.674926
  C      -1.093725      2.177435      6.042740
  C      -1.060452      1.613869      4.620531
  N      -2.266531      0.806649      4.465998
  H      -3.770304      5.555014      4.961060
  H      -4.305003      5.099303      6.589803
  H      -1.773991      4.363269      5.092687
  H      -1.943197      4.753123      6.826057
  H      -0.151059      1.015394      4.454341
  H      -1.048663      2.437325      3.888703
  H      -0.935953      1.373012      6.773412
  H      -0.316677      2.941964      6.198125
  H      -4.177941      0.850674      8.466058
  H      -2.806963      0.273810      7.496106
  H      -3.832539      3.152109      7.776726
  H      -2.265692      2.525894      8.362112
  C      -5.684038      4.022560      4.236492
  C      -6.948561      4.503539      4.963020
  C      -7.652218      3.318012      5.614155
  O      -7.821942      2.301764      4.587589
  C      -8.927056      2.322286      3.832527
  N     -10.111908      2.399953      4.405199
  C     -11.196847      2.285013      3.598195
  N     -11.215198      2.148144      2.285575
  C      -9.992790      2.114513      1.679615
  C      -9.905838      1.957015      0.275152
  C      -8.663844      1.889723     -0.308548
  C      -7.510406      2.028906      0.501286
  N      -7.544269      2.184019      1.818167
  C      -8.772164      2.200619      2.411027
  C      -2.064086     -0.630937      4.601295
  C      -1.460337     -1.279571      3.325376
  C      -2.457217     -2.182715      2.589058
  O      -2.305045     -2.146664      1.140170
  C      -2.870683     -1.116618      0.507995
  N      -3.446681     -0.147786      1.194182
  C      -4.111516      0.800738      0.495415
  N      -4.252096      0.904070     -0.808890
  C      -3.607037     -0.063687     -1.538889
  C      -3.664232     -0.045841     -2.951261
  C      -3.013974     -1.037444     -3.653399
  C      -2.313752     -2.041353     -2.945500
  N      -2.237420     -2.099834     -1.622931
  C      -2.871333     -1.123887     -0.931574
  C      -5.774920      0.207292      6.653673
  C      -5.647606     -1.321645      6.861171
  C      -6.776993     -2.089646      6.204722
  O      -6.564275     -2.092849      4.766555
  C      -7.537863     -1.654264      3.963874
  N      -8.662352     -1.161838      4.444010
  C      -9.604674     -0.783118      3.542479
  N      -9.555325     -0.899838      2.233231
  C      -8.378167     -1.363685      1.719399
  C      -8.193194     -1.461230      0.319086
  C      -6.991637     -1.936259     -0.157210
  C      -5.967620     -2.272819      0.760154
  N      -6.086919     -2.160166      2.074886
  C      -7.283097     -1.731236      2.547724
  H      -5.347751      4.781247      3.508037
  H      -6.007321      3.143142      3.671974
  H      -6.708819      5.264287      5.721893
  H      -7.620496      4.964635      4.223160
  H      -8.624635      3.568606      6.058223
  H      -7.013703      2.851412      6.375407
  H     -12.164790      2.322491      4.104501
  H     -10.828816      1.855723     -0.296180
  H      -8.550527      1.719028     -1.379725
  H      -6.520534      1.994811      0.037695
  H      -1.391453     -0.819162      5.456985
  H      -3.030169     -1.098661      4.836353
  H      -0.566336     -1.858275      3.596241
  H      -1.130447     -0.484912      2.643884
  H      -3.495996     -1.930422      2.838473
  H      -2.279952     -3.239887      2.819868
  H      -4.614253      1.548685      1.121486
  H      -4.216655      0.754127     -3.445413
  H      -3.030339     -1.058072     -4.743316
  H      -1.794140     -2.831125     -3.494341
  H      -6.472395      0.423544      5.833944
  H      -6.211673      0.648739      7.568269
  H      -4.687621     -1.672269      6.454546
  H      -5.659402     -1.568091      7.933445
  H      -7.757178     -1.648141      6.425693
  H      -6.776824     -3.143772      6.514915
  H     -10.495390     -0.301062      3.960090
  H      -9.000563     -1.142901     -0.341645
  H      -6.809732     -2.039602     -1.227301
  H      -5.003650     -2.633728      0.391631
  N      -5.193041      0.965605      3.498168
  H      -5.620601      1.421870      2.678168
  H      -5.531815     -0.002167      3.515310
98
Coordinates from ORCA-job orca E -6478.186291259527
  N      -4.534688      3.641963      5.096119
  Mo     -3.955867      1.773013      4.763202
  N      -4.525644      0.892627      6.387980
  C      -3.641346      1.027097      7.552254
  C      -3.026925      2.422910      7.596259
  N      -2.431707      2.745711      6.272711
  C      -2.364753      4.203047      6.014013
  C      -3.762916      4.721599      5.690121
  C      -1.083270      2.138155      6.077774
  C      -1.049668      1.602282      4.644573
  N      -2.265053      0.815423      4.464614
  H      -3.692421      5.570050      4.986881
  H      -4.264314      5.104759      6.599673
  H      -1.717550      4.340007      5.135730
  H      -1.903926      4.729685      6.866332
  H      -0.149013      0.992506      4.469643
  H      -1.018179      2.440493      3.928576
  H      -0.948887      1.318356      6.796822
  H      -0.293893      2.886032      6.257207
  H      -4.214094      0.862445      8.479441
  H      -2.847230      0.259820      7.521402
  H      -3.817904      3.159040      7.792462
  H      -2.270121      2.501379      8.394941
  C      -5.640890      4.083701      4.232622
  C      -6.893025      4.562733      4.981969
  C      -7.606541      3.374103      5.626082
  O      -7.802034      2.348991      4.609769
  C      -8.929529      2.364544      3.883798
  N     -10.093065      2.484685      4.475582
  C     -11.194296      2.365688      3.691882
  N     -11.244801      2.185486      2.386217
  C     -10.043412      2.105115      1.759898
  C      -9.988369      1.906389      0.358013
  C      -8.762459      1.801661     -0.246457
  C      -7.596009      1.925950      0.541143
  N      -7.598649      2.112292      1.855691
  C      -8.810810      2.185859      2.466017
  C      -2.088145     -0.629941      4.571030
  C      -1.492399     -1.269823      3.288017
  C      -2.507262     -2.144832      2.541843
  O      -2.349602     -2.104018      1.092920
  C      -2.908321     -1.069207      0.462737
  N      -3.484659     -0.098626      1.150203
  C      -4.138007      0.856246      0.449947
  N      -4.267432      0.964008     -0.855855
  C      -3.624163     -0.006613     -1.586582
  C      -3.670588      0.014576     -3.000882
  C      -3.019993     -0.979534     -3.702606
  C      -2.330712     -1.988962     -2.992736
  N      -2.266010     -2.050770     -1.669140
  C      -2.900074     -1.072773     -0.977794
  C      -5.813773      0.259249      6.642950
  C      -5.725821     -1.266206      6.880528
  C      -6.858661     -2.027543      6.220920
  O      -6.614409     -2.081554      4.782759
  C      -7.553334     -1.671331      3.919432
  N      -8.695718     -1.146822      4.320985
  C      -9.590577     -0.799532      3.359914
  N      -9.480515     -0.968525      2.062311
  C      -8.285402     -1.477378      1.628680
  C      -8.034277     -1.644947      0.249979
  C      -6.814734     -2.149813     -0.144146
  C      -5.841275     -2.458800      0.831314
  N      -6.026336     -2.293999      2.129202
  C      -7.237521     -1.825951      2.521980
  H      -5.286017      4.856550      3.526277
  H      -5.978791      3.227441      3.634217
  H      -6.644280      5.307353      5.755889
  H      -7.563738      5.048437      4.253826
  H      -8.571212      3.638621      6.080414
  H      -6.968953      2.893867      6.380937
  H     -12.146112      2.435388      4.214181
  H     -10.920849      1.814656     -0.194882
  H      -8.671011      1.609738     -1.317229
  H      -6.621518      1.859310      0.056287
  H      -1.426129     -0.844295      5.429927
  H      -3.063169     -1.085694      4.794031
  H      -0.609798     -1.868225      3.552827
  H      -1.143898     -0.472154      2.618680
  H      -3.541206     -1.869897      2.788175
  H      -2.356576     -3.207861      2.765978
  H      -4.638373      1.607933      1.074758
  H      -4.214983      0.818702     -3.496687
  H      -3.027595     -0.998303     -4.793501
  H      -1.810736     -2.780156     -3.541753
  H      -6.484560      0.479744      5.802319
  H      -6.265045      0.729037      7.538538
  H      -4.765814     -1.648339      6.501869
  H      -5.760035     -1.489226      7.958672
  H      -7.835878     -1.565220      6.408584
  H      -6.881127     -3.073778      6.558969
  H     -10.496520     -0.297312      3.715544
  H      -8.805728     -1.351198     -0.457390
  H      -6.580557     -2.299551     -1.194529
  H      -4.865184     -2.843525      0.526304
  N      -5.199848      0.968296      3.535121
  H      -5.630222      1.412788      2.707882
  H      -5.538266      0.001009      3.572147
98
Coordinates from ORCA-job orca E -6478.190726534343
  N      -4.522049      3.639633      5.063140
  Mo     -3.957764      1.760322      4.778375
  N      -4.524502      0.885528      6.404710
  C      -3.641290      1.021866      7.569627
  C      -3.026222      2.416208      7.612010
  N      -2.424123      2.736564      6.291627
  C      -2.360699      4.191891      6.026749
  C      -3.753107      4.709819      5.681491
  C      -1.077036      2.127636      6.096539
  C      -1.038448      1.613665      4.656405
  N      -2.252213      0.828747      4.463268
  H      -3.666014      5.560918      4.983404
  H      -4.271427      5.092845      6.581952
  H      -1.703439      4.325102      5.155309
  H      -1.908614      4.723593      6.881019
  H      -0.137881      1.005597      4.472170
  H      -1.002356      2.461492      3.951984
  H      -0.949750      1.299210      6.806908
  H      -0.287734      2.872173      6.292895
  H      -4.216437      0.858283      8.495902
  H      -2.847937      0.253304      7.542298
  H      -3.815889      3.155611      7.802339
  H      -2.273475      2.495941      8.415017
  C      -5.622239      4.113790      4.204639
  C      -6.872523      4.574173      4.966760
  C      -7.592129      3.366423      5.566158
  O      -7.767811      2.363257      4.522482
  C      -8.889418      2.365182      3.785308
  N     -10.072556      2.450386      4.368790
  C     -11.167508      2.301031      3.572772
  N     -11.193707      2.116021      2.265641
  C      -9.972988      2.070489      1.646845
  C      -9.895054      1.866477      0.246000
  C      -8.649909      1.798586     -0.343277
  C      -7.489906      1.953556      0.457013
  N      -7.514134      2.138569      1.772237
  C      -8.744937      2.186847      2.365380
  C      -2.079831     -0.619356      4.558255
  C      -1.491060     -1.258080      3.272899
  C      -2.519910     -2.123229      2.537146
  O      -2.372576     -2.081320      1.087075
  C      -2.928048     -1.032745      0.472614
  N      -3.467757     -0.051274      1.177899
  C      -4.117610      0.924429      0.497210
  N      -4.278675      1.040423     -0.805456
  C      -3.678606      0.054272     -1.554956
  C      -3.766210      0.079190     -2.967375
  C      -3.159459     -0.932160     -3.687834
  C      -2.471616     -1.961995     -2.998216
  N      -2.369077     -2.027138     -1.676893
  C      -2.960405     -1.032552     -0.967242
  C      -5.815689      0.251850      6.659341
  C      -5.717898     -1.271715      6.914184
  C      -6.852475     -2.058124      6.279487
  O      -6.625246     -2.119955      4.839964
  C      -7.581329     -1.728535      3.986260
  N      -8.727119     -1.226140      4.395512
  C      -9.626744     -0.874998      3.438271
  N      -9.507757     -1.005034      2.131062
  C      -8.311922     -1.499156      1.692283
  C      -8.053364     -1.624774      0.303406
  C      -6.829362     -2.107662     -0.101133
  C      -5.863087     -2.444279      0.878797
  N      -6.057000     -2.322483      2.187889
  C      -7.269009     -1.868663      2.587242
  H      -5.245927      4.906849      3.532301
  H      -5.962061      3.289354      3.562127
  H      -6.635474      5.289608      5.772086
  H      -7.531901      5.090979      4.247215
  H      -8.559972      3.617557      6.016948
  H      -6.964592      2.863561      6.316498
  H     -12.136840      2.337016      4.089606
  H     -10.824542      1.746644     -0.317218
  H      -8.538267      1.608492     -1.411415
  H      -6.504448      1.914339     -0.022155
  H      -1.421503     -0.840315      5.418277
  H      -3.056800     -1.072520      4.781998
  H      -0.609900     -1.862784      3.530623
  H      -1.140063     -0.461076      2.603936
  H      -3.548688     -1.831127      2.790425
  H      -2.385562     -3.190239      2.760489
  H      -4.583743      1.689108      1.134872
  H      -4.307735      0.898825     -3.447612
  H      -3.200329     -0.950253     -4.778273
  H      -1.986580     -2.767094     -3.563494
  H      -6.483195      0.462912      5.814220
  H      -6.271906      0.732649      7.546132
  H      -4.757213     -1.650223      6.533646
  H      -5.737192     -1.482916      7.995227
  H      -7.836477     -1.611949      6.471801
  H      -6.854465     -3.101831      6.625828
  H     -10.539995     -0.402134      3.802614
  H      -8.822800     -1.310616     -0.406159
  H      -6.585198     -2.221392     -1.161790
  H      -4.883867     -2.816646      0.564603
  N      -5.208581      0.911211      3.583419
  H      -5.653883      1.330612      2.749094
  H      -5.534936     -0.059825      3.649797
98
Coordinates from ORCA-job orca E -6478.194546650771
  N      -4.516741      3.649221      5.049043
  Mo     -3.959907      1.768408      4.797812
  N      -4.533791      0.879026      6.413344
  C      -3.662257      1.006342      7.587705
  C      -3.051187      2.403097      7.644200
  N      -2.435492      2.735922      6.332964
  C      -2.378259      4.192009      6.075657
  C      -3.762250      4.706803      5.707670
  C      -1.086964      2.133574      6.140775
  C      -1.030999      1.656809      4.687286
  N      -2.238720      0.870038      4.463888
  H      -3.660022      5.569762      5.026942
  H      -4.303251      5.074213      6.600858
  H      -1.707145      4.334554      5.216884
  H      -1.944018      4.723365      6.939855
  H      -0.126356      1.056943      4.495404
  H      -0.990232      2.522180      4.004852
  H      -0.968632      1.287564      6.831609
  H      -0.301629      2.874301      6.367957
  H      -4.244835      0.834735      8.508312
  H      -2.867106      0.239083      7.561946
  H      -3.844820      3.139378      7.830985
  H      -2.307838      2.479869      8.456943
  C      -5.617308      4.150302      4.205219
  C      -6.865269      4.579813      4.996164
  C      -7.571821      3.365429      5.583166
  O      -7.745566      2.374991      4.532696
  C      -8.883934      2.390700      3.815995
  N     -10.045448      2.507863      4.433199
  C     -11.164701      2.391087      3.673446
  N     -11.232198      2.211557      2.369800
  C     -10.034048      2.133689      1.713313
  C     -10.001843      1.940247      0.314416
  C      -8.779839      1.843758     -0.310197
  C      -7.596532      1.953649      0.454334
  N      -7.579442      2.124672      1.766469
  C      -8.786089      2.209189      2.393632
  C      -2.040577     -0.576906      4.540338
  C      -1.437756     -1.197487      3.252832
  C      -2.425232     -2.103176      2.513426
  O      -2.277536     -2.068589      1.061896
  C      -2.884477     -1.064527      0.430260
  N      -3.475888     -0.110455      1.115403
  C      -4.168473      0.813069      0.412856
  N      -4.325571      0.898802     -0.892393
  C      -3.676206     -0.059632     -1.620649
  C      -3.758386     -0.063117     -3.032129
  C      -3.101169     -1.047153     -3.729808
  C      -2.368034     -2.022011     -3.018368
  N      -2.269170     -2.058752     -1.696578
  C      -2.910817     -1.089725     -1.008586
  C      -5.830946      0.241586      6.646264
  C      -5.746074     -1.281660      6.900692
  C      -6.879019     -2.053905      6.249665
  O      -6.632076     -2.115686      4.815850
  C      -7.577450     -1.719926      3.956417
  N      -8.720820     -1.207873      4.359976
  C      -9.613102     -0.848319      3.394826
  N      -9.484816     -0.974823      2.084228
  C      -8.293254     -1.486329      1.652497
  C      -8.029508     -1.618434      0.262537
  C      -6.808467     -2.113925     -0.135654
  C      -5.853306     -2.462540      0.852181
  N      -6.053501     -2.341673      2.163162
  C      -7.261124     -1.870365      2.557374
  H      -5.237438      4.967982      3.568558
  H      -5.949634      3.356146      3.523172
  H      -6.624807      5.275110      5.816343
  H      -7.536796      5.109947      4.302092
  H      -8.539208      3.601457      6.042554
  H      -6.934978      2.867383      6.323507
  H     -12.112892      2.456937      4.220225
  H     -10.946928      1.855414     -0.220292
  H      -8.704027      1.666462     -1.379807
  H      -6.626893      1.890209     -0.053250
  H      -1.380609     -0.784826      5.401004
  H      -3.003861     -1.057265      4.763899
  H      -0.539557     -1.776178      3.508136
  H      -1.113403     -0.387793      2.588601
  H      -3.463824     -1.855579      2.754739
  H      -2.245466     -3.155339      2.749869
  H      -4.681283      1.557479      1.028929
  H      -4.336882      0.713862     -3.529401
  H      -3.136191     -1.086144     -4.819111
  H      -1.842563     -2.804740     -3.565182
  H      -6.479916      0.450833      5.787075
  H      -6.303743      0.725403      7.521063
  H      -4.783306     -1.669073      6.531527
  H      -5.779213     -1.495351      7.979493
  H      -7.861959     -1.598413      6.429335
  H      -6.895567     -3.096894      6.589785
  H     -10.529641     -0.367519      3.755432
  H      -8.793152     -1.300101     -0.453964
  H      -6.558748     -2.231130     -1.196358
  H      -4.876352     -2.845186      0.541171
  N      -5.203303      0.900924      3.606710
  H      -5.649769      1.312465      2.773612
  H      -5.515548     -0.070789      3.682727
98
Coordinates from ORCA-job orca E -6478.198338820545
  N      -4.487452      3.651393      5.024070
  Mo     -3.951265      1.766110      4.817083
  N      -4.536300      0.879976      6.432657
  C      -3.671465      0.998198      7.611517
  C      -3.053601      2.390488      7.671855
  N      -2.429005      2.719645      6.365245
  C      -2.367618      4.175276      6.107054
  C      -3.743192      4.695655      5.717176
  C      -1.085300      2.107398      6.179616
  C      -1.016140      1.652494      4.719864
  N      -2.227439      0.879280      4.469119
  H      -3.622269      5.567199      5.050728
  H      -4.304023      5.053739      6.601527
  H      -1.683263      4.318231      5.258922
  H      -1.946935      4.708052      6.977060
  H      -0.114148      1.050176      4.527523
  H      -0.961503      2.528312      4.053139
  H      -0.986246      1.248626      6.856954
  H      -0.295099      2.834879      6.429908
  H      -4.258747      0.828989      8.529265
  H      -2.880796      0.226649      7.588236
  H      -3.844375      3.130889      7.854824
  H      -2.315334      2.463209      8.489287
  C      -5.580496      4.167267      4.183028
  C      -6.833282      4.582386      4.970035
  C      -7.551094      3.365939      5.538631
  O      -7.726425      2.386473      4.479807
  C      -8.863942      2.395197      3.761066
  N     -10.022263      2.548376      4.363387
  C     -11.136323      2.426826      3.594657
  N     -11.201037      2.211679      2.295025
  C     -10.004137      2.094826      1.652687
  C      -9.967066      1.862770      0.256291
  C      -8.744303      1.729667     -0.353469
  C      -7.566540      1.838757      0.422352
  N      -7.552655      2.044847      1.734661
  C      -8.761544      2.169892      2.346088
  C      -2.049522     -0.573326      4.522732
  C      -1.461108     -1.187698      3.225565
  C      -2.472481     -2.071234      2.486375
  O      -2.324936     -2.031136      1.036128
  C      -2.917357     -1.010247      0.412240
  N      -3.477113     -0.038431      1.107531
  C      -4.146146      0.915413      0.416729
  N      -4.309977      1.012853     -0.887187
  C      -3.695743      0.034164     -1.627684
  C      -3.788577      0.041829     -3.039152
  C      -3.164077     -0.962148     -3.748786
  C      -2.453073     -1.967681     -3.048792
  N      -2.345712     -2.014964     -1.727552
  C      -2.955291     -1.027351     -1.027340
  C      -5.837258      0.253818      6.665659
  C      -5.750584     -1.265277      6.929748
  C      -6.880074     -2.039132      6.281799
  O      -6.623607     -2.101198      4.852093
  C      -7.571652     -1.718845      3.990707
  N      -8.717838     -1.210399      4.395941
  C      -9.617691     -0.873291      3.432359
  N      -9.494501     -1.024458      2.128190
  C      -8.302247     -1.534913      1.694943
  C      -8.048672     -1.701391      0.313160
  C      -6.821172     -2.189029     -0.084667
  C      -5.854238     -2.497090      0.894949
  N      -6.049339     -2.352701      2.198124
  C      -7.260866     -1.888734      2.593134
  H      -5.190485      5.000137      3.574289
  H      -5.899193      3.391401      3.476020
  H      -6.600439      5.262829      5.802418
  H      -7.496765      5.127623      4.281005
  H      -8.519730      3.608596      5.994688
  H      -6.921479      2.856898      6.279386
  H     -12.081231      2.528836      4.128166
  H     -10.908295      1.779384     -0.287924
  H      -8.662149      1.523516     -1.423412
  H      -6.599762      1.742255     -0.074858
  H      -1.392684     -0.807460      5.380016
  H      -3.021967     -1.040807      4.741951
  H      -0.569445     -1.783205      3.470282
  H      -1.127483     -0.375240      2.565847
  H      -3.506764     -1.795980      2.733895
  H      -2.319599     -3.133049      2.717836
  H      -4.625821      1.679766      1.039205
  H      -4.348189      0.842787     -3.527099
  H      -3.208048     -0.993652     -4.838558
  H      -1.952932     -2.766960     -3.605028
  H      -6.478538      0.455886      5.799317
  H      -6.316750      0.745097      7.531906
  H      -4.788772     -1.654952      6.560171
  H      -5.781051     -1.474273      8.009593
  H      -7.865789     -1.587120      6.456963
  H      -6.892554     -3.081676      6.625009
  H     -10.539246     -0.390417      3.793187
  H      -8.822937     -1.418330     -0.396233
  H      -6.578018     -2.330106     -1.137122
  H      -4.870165     -2.867985      0.585251
  N      -5.196773      0.892420      3.624048
  H      -5.640782      1.299981      2.790299
  H      -5.509397     -0.077067      3.710916
98
Coordinates from ORCA-job orca E -6478.201562479118
  N      -4.458504      3.652380      4.987446
  Mo     -3.944331      1.763349      4.831307
  N      -4.544283      0.883274      6.446935
  C      -3.689781      0.997087      7.633292
  C      -3.065811      2.385888      7.694762
  N      -2.430559      2.707448      6.393073
  C      -2.363240      4.161835      6.130735
  C      -3.730529      4.685306      5.716769
  C      -1.090875      2.086507      6.216940
  C      -1.004635      1.653498      4.751515
  N      -2.216520      0.892763      4.470583
  H      -3.593829      5.566826      5.066388
  H      -4.313692      5.030585      6.591193
  H      -1.663775      4.303422      5.294761
  H      -1.958514      4.698157      7.005798
  H      -0.104079      1.049482      4.561499
  H      -0.936613      2.539067      4.099961
  H      -1.011646      1.214934      6.880035
  H      -0.297316      2.800824      6.491970
  H      -4.283725      0.832679      8.547053
  H      -2.903184      0.221913      7.617204
  H      -3.854889      3.130283      7.869324
  H      -2.334288      2.458248      8.517970
  C      -5.549008      4.179661      4.154510
  C      -6.803841      4.577698      4.944804
  C      -7.521789      3.356781      5.506745
  O      -7.695934      2.383733      4.445795
  C      -8.843168      2.383128      3.743790
  N      -9.997347      2.550756      4.355191
  C     -11.118921      2.431495      3.596227
  N     -11.194935      2.203814      2.299698
  C     -10.001739      2.073599      1.648900
  C      -9.975491      1.842032      0.252682
  C      -8.753443      1.707923     -0.367025
  C      -7.567412      1.807862      0.399964
  N      -7.543832      2.011668      1.712974
  C      -8.751769      2.143632      2.332037
  C      -2.051264     -0.561519      4.507523
  C      -1.471734     -1.165222      3.203302
  C      -2.494898     -2.037971      2.466413
  O      -2.349650     -1.997848      1.017363
  C      -2.936686     -0.974948      0.392163
  N      -3.485063      0.007561      1.085035
  C      -4.142512      0.966741      0.391655
  N      -4.306906      1.057554     -0.912250
  C      -3.709487      0.065626     -1.650736
  C      -3.807734      0.065034     -3.062603
  C      -3.200319     -0.952583     -3.769011
  C      -2.501668     -1.963032     -3.065581
  N      -2.389578     -2.002295     -1.744702
  C      -2.981698     -1.001590     -1.047310
  C      -5.848164      0.263248      6.673737
  C      -5.763828     -1.251501      6.957225
  C      -6.894021     -2.028156      6.311352
  O      -6.633720     -2.102187      4.879429
  C      -7.579859     -1.735797      4.004023
  N      -8.733700     -1.229658      4.394220
  C      -9.623673     -0.897525      3.420746
  N      -9.487153     -1.048476      2.120279
  C      -8.288313     -1.557293      1.701032
  C      -8.020831     -1.724531      0.322319
  C      -6.787633     -2.212157     -0.059760
  C      -5.830822     -2.522003      0.931557
  N      -6.039281     -2.376927      2.231488
  C      -7.255413     -1.911193      2.610938
  H      -5.155408      5.029345      3.571520
  H      -5.856460      3.418852      3.425056
  H      -6.570454      5.250308      5.783323
  H      -7.470709      5.130106      4.265531
  H      -8.491656      3.599495      5.961172
  H      -6.893431      2.846508      6.247782
  H     -12.062692      2.540253      4.137956
  H     -10.922063      1.766465     -0.284988
  H      -8.678944      1.510191     -1.438195
  H      -6.601498      1.709492     -0.103684
  H      -1.397021     -0.813030      5.362069
  H      -3.027742     -1.022563      4.722675
  H      -0.581502     -1.766427      3.437334
  H      -1.139281     -0.348839      2.547538
  H      -3.525318     -1.750198      2.718048
  H      -2.353730     -3.102004      2.697085
  H      -4.609226      1.743794      1.008562
  H      -4.357491      0.869949     -3.552809
  H      -3.249246     -0.991056     -4.858444
  H      -2.015605     -2.773346     -3.618376
  H      -6.477196      0.451884      5.795064
  H      -6.340015      0.767023      7.526861
  H      -4.803467     -1.648261      6.592606
  H      -5.794311     -1.448805      8.040489
  H      -7.877876     -1.572683      6.480657
  H      -6.909183     -3.069231      6.665916
  H     -10.552990     -0.434806      3.771624
  H      -8.789386     -1.444432     -0.397900
  H      -6.533999     -2.353982     -1.109075
  H      -4.845444     -2.895858      0.635263
  N      -5.183836      0.887609      3.633997
  H      -5.623303      1.290574      2.794140
  H      -5.497372     -0.080905      3.733801
98
Coordinates from ORCA-job orca E -6478.204301058003
  N      -4.441256      3.633379      4.948596
  Mo     -3.941461      1.743359      4.847640
  N      -4.544085      0.871428      6.470002
  C      -3.691702      0.992180      7.659050
  C      -3.072252      2.382691      7.714725
  N      -2.437396      2.697036      6.411511
  C      -2.373919      4.149980      6.138880
  C      -3.736309      4.663589      5.706264
  C      -1.096101      2.078730      6.238864
  C      -0.996583      1.662832      4.770497
  N      -2.204069      0.902387      4.469390
  H      -3.595682      5.553537      5.068515
  H      -4.339867      4.994217      6.572497
  H      -1.664663      4.291190      5.311284
  H      -1.984520      4.696293      7.014998
  H      -0.092145      1.063784      4.580648
  H      -0.927301      2.555586      4.129412
  H      -1.023994      1.197968      6.890792
  H      -0.304301      2.788461      6.530377
  H      -4.286301      0.830845      8.572809
  H      -2.902746      0.219246      7.648241
  H      -3.864382      3.125389      7.884467
  H      -2.342131      2.463497      8.538631
  C      -5.536753      4.166301      4.124900
  C      -6.795752      4.546027      4.915811
  C      -7.511087      3.316928      5.462120
  O      -7.677763      2.364155      4.381714
  C      -8.818977      2.365754      3.676041
  N      -9.974676      2.555986      4.274248
  C     -11.088446      2.450031      3.503434
  N     -11.153339      2.218876      2.206605
  C      -9.956266      2.065043      1.570285
  C      -9.913780      1.835061      0.174225
  C      -8.689137      1.678368     -0.429505
  C      -7.514990      1.751954      0.352038
  N      -7.506981      1.955964      1.664002
  C      -8.716987      2.113356      2.267378
  C      -2.036109     -0.551748      4.493055
  C      -1.463951     -1.137813      3.178394
  C      -2.488648     -2.010896      2.445422
  O      -2.351808     -1.964238      0.996776
  C      -2.940903     -0.937074      0.380535
  N      -3.469190      0.050163      1.080916
  C      -4.122920      1.018154      0.395916
  N      -4.304250      1.110872     -0.906044
  C      -3.732289      0.110401     -1.650610
  C      -3.853693      0.109300     -3.060042
  C      -3.272272     -0.916845     -3.773808
  C      -2.576156     -1.935452     -3.080045
  N      -2.442303     -1.974780     -1.761032
  C      -3.008981     -0.965252     -1.057098
  C      -5.846705      0.248836      6.703518
  C      -5.758379     -1.264268      7.001398
  C      -6.893218     -2.046268      6.366422
  O      -6.641785     -2.116503      4.931957
  C      -7.596291     -1.754496      4.064880
  N      -8.750949     -1.258414      4.464499
  C      -9.647880     -0.921374      3.497121
  N      -9.515510     -1.054789      2.193649
  C      -8.316854     -1.555164      1.764868
  C      -8.055573     -1.704971      0.380732
  C      -6.822153     -2.178070     -0.012440
  C      -5.857697     -2.495675      0.974182
  N      -6.061260     -2.370464      2.279329
  C      -7.278202     -1.915496      2.668683
  H      -5.147546      5.033049      3.564649
  H      -5.832775      3.417700      3.378171
  H      -6.562055      5.212336      5.761551
  H      -7.467612      5.104920      4.245012
  H      -8.483271      3.551693      5.914295
  H      -6.884452      2.799811      6.202338
  H     -12.034969      2.579130      4.034337
  H     -10.851066      1.779636     -0.375439
  H      -8.602866      1.484440     -1.499239
  H      -6.545055      1.634237     -0.136844
  H      -1.376887     -0.811101      5.340948
  H      -3.009794     -1.017142      4.710703
  H      -0.566082     -1.733610      3.396854
  H      -1.147389     -0.312876      2.526418
  H      -3.516807     -1.724831      2.704746
  H      -2.344543     -3.074865      2.672912
  H      -4.572301      1.802435      1.017289
  H      -4.400702      0.920625     -3.542948
  H      -3.340103     -0.955985     -4.862075
  H      -2.110909     -2.753058     -3.639227
  H      -6.474011      0.423485      5.820258
  H      -6.343441      0.760235      7.549500
  H      -4.801318     -1.662199      6.630126
  H      -5.778882     -1.454056      8.086794
  H      -7.875313     -1.591053      6.543035
  H      -6.905927     -3.087294      6.721739
  H     -10.577248     -0.464655      3.855062
  H      -8.830718     -1.423632     -0.335693
  H      -6.572504     -2.303951     -1.068430
  H      -4.872267     -2.859866      0.668482
  N      -5.170450      0.859545      3.656600
  H      -5.611690      1.254324      2.812049
  H      -5.481725     -0.110202      3.768758
98
Coordinates from ORCA-job orca E -6478.206489248183
  N      -4.415082      3.625640      4.909828
  Mo     -3.942142      1.733249      4.858021
  N      -4.555346      0.871870      6.486622
  C      -3.707282      0.991532      7.679790
  C      -3.081557      2.380105      7.730173
  N      -2.444729      2.683666      6.426035
  C      -2.373300      4.134796      6.145404
  C      -3.728158      4.648523      5.695247
  C      -1.106907      2.059034      6.259961
  C      -0.994449      1.659654      4.789411
  N      -2.201051      0.909771      4.464617
  H      -3.580891      5.547685      5.071989
  H      -4.348406      4.964884      6.554441
  H      -1.652983      4.272292      5.327593
  H      -1.996346      4.686728      7.023284
  H      -0.090315      1.058827      4.603498
  H      -0.916770      2.558305      4.158040
  H      -1.049402      1.168110      6.899641
  H      -0.312347      2.757687      6.569580
  H      -4.304749      0.836359      8.592537
  H      -2.922090      0.215281      7.674493
  H      -3.872021      3.125702      7.894631
  H      -2.352662      2.464039      8.554718
  C      -5.516753      4.167466      4.099950
  C      -6.773247      4.539522      4.901110
  C      -7.484981      3.309478      5.450582
  O      -7.660016      2.367294      4.365065
  C      -8.817257      2.364299      3.686815
  N      -9.964921      2.563308      4.310057
  C     -11.099075      2.454685      3.565944
  N     -11.193338      2.212405      2.274300
  C     -10.006115      2.051371      1.612295
  C      -9.998317      1.818659      0.217095
  C      -8.784099      1.664820     -0.415067
  C      -7.586659      1.739822      0.339247
  N      -7.547680      1.944076      1.649283
  C      -8.746023      2.101522      2.279247
  C      -2.034747     -0.544604      4.476575
  C      -1.451569     -1.117173      3.160434
  C      -2.457978     -1.998773      2.414449
  O      -2.296740     -1.954465      0.969028
  C      -2.890710     -0.940309      0.338598
  N      -3.454108      0.037793      1.026020
  C      -4.107422      0.992794      0.324468
  N      -4.256928      1.079665     -0.981523
  C      -3.652828      0.086538     -1.711410
  C      -3.742830      0.079282     -3.123312
  C      -3.131366     -0.940407     -3.821727
  C      -2.437582     -1.946243     -3.110282
  N      -2.332339     -1.979243     -1.788804
  C      -2.928117     -0.975784     -1.099997
  C      -5.857379      0.249199      6.719285
  C      -5.769958     -1.262109      7.019692
  C      -6.906482     -2.034144      6.377417
  O      -6.654269     -2.083547      4.943976
  C      -7.617337     -1.720864      4.086997
  N      -8.775467     -1.251779      4.502338
  C      -9.687578     -0.928379      3.548143
  N      -9.567615     -1.054891      2.243695
  C      -8.367014     -1.529883      1.798580
  C      -8.123038     -1.684159      0.413206
  C      -6.888608     -2.134297      0.003096
  C      -5.906004     -2.425416      0.973075
  N      -6.094103     -2.299770      2.280736
  C      -7.312619     -1.867834      2.687183
  H      -5.134834      5.049363      3.557206
  H      -5.808191      3.426361      3.342062
  H      -6.527643      5.206716      5.743737
  H      -7.456127      5.099114      4.241926
  H      -8.454200      3.544447      5.908450
  H      -6.853411      2.791709      6.185636
  H     -12.037393      2.591384      4.115983
  H     -10.953481      1.761502     -0.311821
  H      -8.725268      1.475568     -1.486496
  H      -6.622889      1.624436     -0.167562
  H      -1.379048     -0.811293      5.324432
  H      -3.007903     -1.013595      4.687125
  H      -0.548417     -1.703649      3.379535
  H      -1.143379     -0.285574      2.514536
  H      -3.490862     -1.720196      2.656732
  H      -2.308796     -3.058729      2.648625
  H      -4.591317      1.769507      0.933284
  H      -4.290468      0.880945     -3.619673
  H      -3.174585     -0.983928     -4.910793
  H      -1.949659     -2.758885     -3.656245
  H      -6.477376      0.413545      5.829251
  H      -6.362532      0.763472      7.557558
  H      -4.814903     -1.659619      6.643564
  H      -5.788975     -1.455180      8.102246
  H      -7.886524     -1.576468      6.558948
  H      -6.924099     -3.077119      6.718587
  H     -10.620276     -0.500273      3.920050
  H      -8.912665     -1.431777     -0.289177
  H      -6.652919     -2.264330     -1.054494
  H      -4.921266     -2.774795      0.653621
  N      -5.170498      0.860740      3.657939
  H      -5.606208      1.255592      2.810330
  H      -5.490396     -0.106351      3.774727
98
Coordinates from ORCA-job orca E -6478.208510668954
  N      -4.379138      3.614968      4.874823
  Mo     -3.931294      1.719043      4.881654
  N      -4.558643      0.876278      6.517639
  C      -3.717229      0.999855      7.716002
  C      -3.084405      2.385333      7.757828
  N      -2.443503      2.674341      6.452257
  C      -2.366378      4.123436      6.159984
  C      -3.715423      4.633551      5.688423
  C      -1.107512      2.041956      6.294839
  C      -0.980762      1.654419      4.821632
  N      -2.187494      0.912516      4.474837
  H      -3.562443      5.541614      5.079351
  H      -4.355689      4.934854      6.538383
  H      -1.634406      4.255443      5.351590
  H      -2.002326      4.682935      7.038591
  H      -0.077227      1.051762      4.640461
  H      -0.893422      2.557744      4.197990
  H      -1.065004      1.143322      6.925278
  H      -0.310675      2.730631      6.622267
  H      -4.320949      0.854518      8.626433
  H      -2.936172      0.219378      7.721496
  H      -3.872777      3.135385      7.913162
  H      -2.357693      2.474407      8.583994
  C      -5.483709      4.158715      4.068575
  C      -6.747328      4.521333      4.864205
  C      -7.465033      3.290031      5.405841
  O      -7.633737      2.356435      4.313507
  C      -8.786426      2.348717      3.630255
  N      -9.936097      2.572044      4.236975
  C     -11.062460      2.468023      3.480442
  N     -11.147246      2.207861      2.191529
  C      -9.956298      2.021606      1.545816
  C      -9.935407      1.774610      0.152203
  C      -8.716365      1.602629     -0.464288
  C      -7.526359      1.672984      0.303901
  N      -7.500745      1.890328      1.612856
  C      -8.704130      2.064936      2.226879
  C      -2.032432     -0.544758      4.465342
  C      -1.472127     -1.103178      3.133553
  C      -2.500651     -1.967239      2.394733
  O      -2.357363     -1.917541      0.948289
  C      -2.937747     -0.888011      0.330592
  N      -3.462829      0.100063      1.029695
  C      -4.096866      1.076430      0.341107
  N      -4.261405      1.175371     -0.962222
  C      -3.701140      0.168970     -1.703462
  C      -3.813803      0.171348     -3.113188
  C      -3.247392     -0.862764     -3.824025
  C      -2.575016     -1.892053     -3.126889
  N      -2.448554     -1.934001     -1.807591
  C      -3.000327     -0.916594     -1.106846
  C      -5.862548      0.254808      6.745276
  C      -5.777616     -1.253889      7.061342
  C      -6.914722     -2.029750      6.422073
  O      -6.658517     -2.087058      4.987858
  C      -7.619745     -1.738314      4.121969
  N      -8.783667     -1.269243      4.526417
  C      -9.692635     -0.955091      3.564415
  N      -9.564620     -1.090232      2.261707
  C      -8.357366     -1.566761      1.827511
  C      -8.104515     -1.731359      0.445446
  C      -6.864419     -2.182244      0.048217
  C      -5.883834     -2.461699      1.025759
  N      -6.080280     -2.324751      2.329421
  C      -7.305070     -1.894511      2.724557
  H      -5.104294      5.051370      3.542021
  H      -5.763208      3.425886      3.300692
  H      -6.507199      5.188675      5.706816
  H      -7.428036      5.080760      4.203683
  H      -8.437909      3.525729      5.854790
  H      -6.842638      2.768695      6.144654
  H     -12.003592      2.625365      4.016891
  H     -10.884392      1.723673     -0.388415
  H      -8.648451      1.403878     -1.534851
  H      -6.557698      1.542402     -0.188035
  H      -1.372075     -0.831037      5.303267
  H      -3.008342     -1.008349      4.677732
  H      -0.568149     -1.697567      3.328183
  H      -1.172781     -0.263423      2.493499
  H      -3.526282     -1.672099      2.651588
  H      -2.365917     -3.031465      2.623134
  H      -4.543470      1.864140      0.957109
  H      -4.343060      0.991264     -3.598072
  H      -3.309686     -0.900067     -4.912152
  H      -2.123182     -2.716942     -3.682966
  H      -6.472105      0.406963      5.845578
  H      -6.379051      0.777834      7.571319
  H      -4.822775     -1.656756      6.687960
  H      -5.797375     -1.436346      8.146213
  H      -7.895008     -1.569028      6.599382
  H      -6.934424     -3.072036      6.769197
  H     -10.632230     -0.526253      3.929217
  H      -8.893471     -1.485231     -0.265597
  H      -6.623245     -2.320870     -1.005427
  H      -4.895154     -2.812210      0.716007
  N      -5.155295      0.844225      3.679650
  H      -5.589779      1.231331      2.828853
  H      -5.477324     -0.120092      3.804659
98
Coordinates from ORCA-job orca E -6478.209711274086
  N      -4.368613      3.605451      4.846919
  Mo     -3.931710      1.709076      4.890589
  N      -4.558215      0.874175      6.532455
  C      -3.716227      0.999033      7.729989
  C      -3.085001      2.385173      7.768135
  N      -2.450462      2.673060      6.459596
  C      -2.379039      4.121576      6.165125
  C      -3.729724      4.620190      5.686164
  C      -1.113169      2.045086      6.300292
  C      -0.977717      1.675136      4.823754
  N      -2.179062      0.931471      4.461690
  H      -3.584900      5.540973      5.095407
  H      -4.383402      4.895880      6.533953
  H      -1.643242      4.256883      5.362001
  H      -2.024323      4.684150      7.045098
  H      -0.071386      1.077645      4.641556
  H      -0.890702      2.583701      4.207977
  H      -1.074229      1.138032      6.918501
  H      -0.318803      2.729471      6.642810
  H      -4.320260      0.854056      8.640345
  H      -2.935327      0.218803      7.736235
  H      -3.874405      3.133269      7.923947
  H      -2.355875      2.478769      8.591005
  C      -5.485163      4.145572      4.056078
  C      -6.743004      4.487618      4.865871
  C      -7.451216      3.246991      5.398280
  O      -7.635016      2.328589      4.292049
  C      -8.798434      2.332229      3.628901
  N      -9.932120      2.579706      4.249120
  C     -11.059054      2.505106      3.500791
  N     -11.156153      2.257094      2.209297
  C      -9.979194      2.046033      1.551291
  C      -9.966069      1.818266      0.155640
  C      -8.757409      1.624021     -0.471892
  C      -7.571428      1.652283      0.287446
  N      -7.536240      1.853490      1.599364
  C      -8.730872      2.050748      2.222308
  C      -2.021303     -0.525663      4.442019
  C      -1.453540     -1.077156      3.110658
  C      -2.473148     -1.955432      2.379243
  O      -2.316077     -1.922839      0.933685
  C      -2.903330     -0.901836      0.301888
  N      -3.454009      0.086830      0.990577
  C      -4.090843      1.057939      0.290096
  N      -4.235470      1.152420     -1.015830
  C      -3.650411      0.144084     -1.746784
  C      -3.740816      0.140473     -3.159287
  C      -3.148377     -0.894497     -3.858801
  C      -2.473515     -1.918738     -3.147994
  N      -2.368262     -1.955566     -1.826663
  C      -2.944821     -0.937369     -1.136913
  C      -5.858915      0.247716      6.757702
  C      -5.769602     -1.259361      7.072505
  C      -6.914943     -2.035598      6.446857
  O      -6.679138     -2.085643      5.009387
  C      -7.653941     -1.743075      4.155048
  N      -8.816995     -1.282807      4.569902
  C      -9.733026     -0.963662      3.616301
  N      -9.613903     -1.084185      2.310927
  C      -8.407019     -1.550782      1.866681
  C      -8.161079     -1.694289      0.479028
  C      -6.919301     -2.131176      0.069367
  C      -5.931603     -2.418382      1.041900
  N      -6.121943     -2.300473      2.350322
  C      -7.347183     -1.883940      2.755683
  H      -5.120083      5.051243      3.543676
  H      -5.758444      3.423356      3.277393
  H      -6.503482      5.148952      5.712363
  H      -7.429246      5.048844      4.213710
  H      -8.418836      3.481591      5.859740
  H      -6.825192      2.709769      6.123468
  H     -11.988358      2.682583      4.046301
  H     -10.909798      1.802807     -0.377530
  H      -8.694979      1.440441     -1.544231
  H      -6.613377      1.504417     -0.213845
  H      -1.363005     -0.815475      5.279964
  H      -2.997092     -0.992377      4.649929
  H      -0.540373     -1.657297      3.303935
  H      -1.168336     -0.235327      2.467463
  H      -3.501494     -1.657552      2.626838
  H      -2.338621     -3.017674      2.621307
  H      -4.555919      1.845333      0.898145
  H      -4.273289      0.956810     -3.654822
  H      -3.192080     -0.936111     -4.948097
  H      -2.001385     -2.743617     -3.695093
  H      -6.466849      0.397724      5.857177
  H      -6.379090      0.768573      7.581630
  H      -4.819082     -1.659846      6.687926
  H      -5.776783     -1.441306      8.156977
  H      -7.894269     -1.579993      6.639302
  H      -6.927459     -3.079866      6.789381
  H     -10.671717     -0.542167      3.989562
  H      -8.956457     -1.439883     -0.228953
  H      -6.682827     -2.251634     -0.989707
  H      -4.941733     -2.757729      0.722228
  N      -5.158057      0.832934      3.688558
  H      -5.600320      1.214522      2.838656
  H      -5.478998     -0.131538      3.816303
98
Coordinates from ORCA-job orca E -6478.211363942586
  N      -4.323271      3.604784      4.819446
  Mo     -3.919624      1.701375      4.911112
  N      -4.564778      0.889286      6.558974
  C      -3.728715      1.012004      7.761138
  C      -3.083883      2.391726      7.792566
  N      -2.444255      2.664228      6.482490
  C      -2.359977      4.111360      6.178815
  C      -3.703306      4.611941      5.683967
  C      -1.111612      2.022192      6.332555
  C      -0.964193      1.659675      4.855667
  N      -2.168755      0.928843      4.474338
  H      -3.553462      5.542311      5.109043
  H      -4.372104      4.871482      6.525141
  H      -1.614422      4.238696      5.382865
  H      -2.012285      4.677640      7.059427
  H      -0.061697      1.054048      4.680722
  H      -0.861857      2.570024      4.244557
  H      -1.091336      1.108920      6.943099
  H      -0.312673      2.693396      6.691705
  H      -4.340025      0.878156      8.668528
  H      -2.955747      0.223534      7.776810
  H      -3.867371      3.148154      7.940895
  H      -2.355197      2.484926      8.616262
  C      -5.440399      4.152741      4.029182
  C      -6.705541      4.494579      4.831814
  C      -7.425961      3.258847      5.359928
  O      -7.604060      2.341251      4.253893
  C      -8.766179      2.332721      3.589039
  N      -9.904082      2.590790      4.198507
  C     -11.035151      2.494201      3.449183
  N     -11.132213      2.214179      2.165081
  C      -9.950561      1.991960      1.516108
  C      -9.937490      1.732734      0.124718
  C      -8.725785      1.533050     -0.495135
  C      -7.536145      1.583463      0.268159
  N      -7.502068      1.812713      1.575508
  C      -8.698276      2.018116      2.190137
  C      -2.023130     -0.530199      4.435048
  C      -1.473330     -1.065585      3.090248
  C      -2.504881     -1.931300      2.361062
  O      -2.357501     -1.893335      0.914364
  C      -2.930106     -0.860811      0.290187
  N      -3.461282      0.129475      0.985017
  C      -4.074995      1.116351      0.289669
  N      -4.213154      1.224565     -1.016459
  C      -3.650443      0.212503     -1.752402
  C      -3.737101      0.222171     -3.164806
  C      -3.170059     -0.817933     -3.870254
  C      -2.523286     -1.860499     -3.165486
  N      -2.420447     -1.909266     -1.844037
  C      -2.972513     -0.885731     -1.148506
  C      -5.866076      0.258212      6.772557
  C      -5.775757     -1.247950      7.093437
  C      -6.920164     -2.025142      6.467830
  O      -6.686241     -2.071860      5.029682
  C      -7.669725     -1.743508      4.180514
  N      -8.835109     -1.299392      4.603572
  C      -9.765175     -1.002526      3.656717
  N      -9.656509     -1.135796      2.351669
  C      -8.447173     -1.586785      1.898607
  C      -8.213307     -1.747668      0.512059
  C      -6.969008     -2.164677      0.092359
  C      -5.966479     -2.417528      1.054384
  N      -6.145800     -2.287667      2.362711
  C      -7.373565     -1.889801      2.778323
  H      -5.071816      5.065506      3.529706
  H      -5.708582      3.438567      3.240324
  H      -6.469950      5.158477      5.677876
  H      -7.386298      5.056770      4.173022
  H      -8.397502      3.497836      5.810127
  H      -6.811393      2.719859      6.092407
  H     -11.968709      2.680426      3.987408
  H     -10.884890      1.699960     -0.412506
  H      -8.664260      1.330305     -1.565081
  H      -6.573546      1.432902     -0.226149
  H      -1.362345     -0.836536      5.265162
  H      -3.001167     -0.992745      4.642117
  H      -0.557787     -1.648948      3.261508
  H      -1.199253     -0.213470      2.455582
  H      -3.527567     -1.624481      2.615724
  H      -2.378741     -2.994730      2.599345
  H      -4.524775      1.905429      0.902410
  H      -4.247469      1.052156     -3.655313
  H      -3.212528     -0.850135     -4.960001
  H      -2.072261     -2.690292     -3.717640
  H      -6.462927      0.400741      5.863017
  H      -6.398962      0.781612      7.587315
  H      -4.824776     -1.649172      6.709538
  H      -5.783578     -1.426495      8.179005
  H      -7.899984     -1.570419      6.661880
  H      -6.931651     -3.070426      6.807908
  H     -10.706661     -0.598457      4.038011
  H      -9.019605     -1.524235     -0.185451
  H      -6.741488     -2.295992     -0.967161
  H      -4.974494     -2.741516      0.725823
  N      -5.147206      0.832507      3.707632
  H      -5.587941      1.211063      2.856225
  H      -5.479824     -0.128124      3.841170
98
Coordinates from ORCA-job orca E -6478.212460692924
  N      -4.289291      3.604961      4.797804
  Mo     -3.911967      1.695545      4.926675
  N      -4.573638      0.904345      6.579758
  C      -3.743462      1.023065      7.785706
  C      -3.087047      2.397210      7.812649
  N      -2.445279      2.659221      6.501099
  C      -2.352752      4.105581      6.192077
  C      -3.691632      4.604134      5.687020
  C      -1.116282      2.007769      6.358982
  C      -0.955062      1.651849      4.883144
  N      -2.160294      0.931205      4.484435
  H      -3.544270      5.546624      5.131509
  H      -4.373436      4.839449      6.524549
  H      -1.600752      4.228559      5.401651
  H      -2.011587      4.674143      7.073603
  H      -0.055216      1.039834      4.717154
  H      -0.839256      2.562531      4.275341
  H      -1.112280      1.088628      6.960942
  H      -0.315439      2.667561      6.734504
  H      -4.361553      0.898397      8.689830
  H      -2.978154      0.227248      7.808987
  H      -3.865369      3.159729      7.957353
  H      -2.357386      2.488699      8.635452
  C      -5.408951      4.156620      4.011656
  C      -6.677212      4.494753      4.812789
  C      -7.402323      3.263008      5.339261
  O      -7.583718      2.348909      4.231654
  C      -8.751860      2.335120      3.576465
  N      -9.885456      2.606552      4.190409
  C     -11.023142      2.508173      3.449607
  N     -11.130722      2.211658      2.170464
  C      -9.953833      1.974474      1.515936
  C      -9.952478      1.700917      0.127193
  C      -8.744303      1.494112     -0.499760
  C      -7.547415      1.549591      0.254863
  N      -7.503015      1.789305      1.560000
  C      -8.695120      2.003129      2.180642
  C      -2.023327     -0.528757      4.424662
  C      -1.488753     -1.047089      3.067054
  C      -2.527180     -1.909090      2.343404
  O      -2.380613     -1.877405      0.896627
  C      -2.940377     -0.840548      0.268310
  N      -3.470591      0.152884      0.957986
  C      -4.065262      1.146871      0.256273
  N      -4.185279      1.258859     -1.051150
  C      -3.625902      0.241957     -1.781168
  C      -3.695536      0.254702     -3.194258
  C      -3.133535     -0.790762     -3.893945
  C      -2.508602     -1.841702     -3.182767
  N      -2.421468     -1.893095     -1.860553
  C      -2.968615     -0.864194     -1.170543
  C      -5.872553      0.264963      6.781892
  C      -5.777002     -1.240465      7.104638
  C      -6.921006     -2.018296      6.481181
  O      -6.688295     -2.062225      5.042801
  C      -7.677986     -1.745733      4.196867
  N      -8.845813     -1.312749      4.625199
  C      -9.786168     -1.031947      3.683225
  N      -9.685847     -1.172153      2.377964
  C      -8.473789     -1.613508      1.919491
  C      -8.249732     -1.786922      0.533771
  C      -7.004103     -2.197538      0.109310
  C      -5.989694     -2.426937      1.064624
  N      -6.159292     -2.284576      2.372107
  C      -7.388893     -1.896923      2.793333
  H      -5.042293      5.076530      3.522904
  H      -5.672044      3.449363      3.214722
  H      -6.445595      5.160908      5.657902
  H      -7.355397      5.055211      4.149806
  H      -8.373776      3.506409      5.787450
  H      -6.792597      2.719569      6.072011
  H     -11.952455      2.706661      3.991415
  H     -10.905652      1.664961     -0.404054
  H      -8.692371      1.283460     -1.568805
  H      -6.587792      1.394707     -0.244702
  H      -1.360220     -0.850869      5.246716
  H      -3.003167     -0.988447      4.630056
  H      -0.567320     -1.626680      3.217368
  H      -1.231421     -0.185036      2.438880
  H      -3.546927     -1.592976      2.597805
  H      -2.408542     -2.972242      2.586223
  H      -4.513163      1.938930      0.864952
  H      -4.189844      1.091040     -3.689594
  H      -3.163574     -0.821107     -4.983847
  H      -2.062426     -2.676175     -3.730357
  H      -6.460438      0.402166      5.865791
  H      -6.417388      0.786369      7.590282
  H      -4.826109     -1.639927      6.718269
  H      -5.782750     -1.417901      8.190366
  H      -7.900860     -1.564133      6.677435
  H      -6.930940     -3.063967      6.819679
  H     -10.730820     -0.638236      4.070366
  H      -9.065161     -1.578483     -0.159122
  H      -6.785111     -2.340290     -0.948811
  H      -4.997155     -2.744783      0.731820
  N      -5.140356      0.834584      3.715374
  H      -5.580238      1.211960      2.863234
  H      -5.476637     -0.125501      3.845977
98
Coordinates from ORCA-job orca E -6478.213371954505
  N      -4.255692      3.606987      4.783167
  Mo     -3.900978      1.690086      4.938461
  N      -4.580418      0.923004      6.596094
  C      -3.755825      1.036061      7.805651
  C      -3.085936      2.402944      7.829346
  N      -2.441453      2.654450      6.516759
  C      -2.339622      4.100256      6.203416
  C      -3.675472      4.598269      5.692174
  C      -1.116595      1.992269      6.383164
  C      -0.943058      1.639410      4.909170
  N      -2.149732      0.927793      4.496813
  H      -3.531848      5.551745      5.154552
  H      -4.366752      4.810776      6.528171
  H      -1.583220      4.217484      5.415821
  H      -2.001191      4.669781      7.085325
  H      -0.046456      1.020023      4.752588
  H      -0.813145      2.549477      4.302960
  H      -1.129011      1.068780      6.978573
  H      -0.313748      2.641506      6.772769
  H      -4.381255      0.922343      8.706238
  H      -3.000043      0.231263      7.837140
  H      -3.857456      3.172993      7.971536
  H      -2.354830      2.490092      8.651247
  C      -5.375136      4.159790      3.996745
  C      -6.648700      4.495294      4.790216
  C      -7.377944      3.266900      5.315312
  O      -7.558578      2.350605      4.209434
  C      -8.729729      2.322601      3.560360
  N      -9.861179      2.601833      4.172956
  C     -11.002086      2.492142      3.436673
  N     -11.113692      2.176677      2.162454
  C      -9.938810      1.929012      1.508780
  C      -9.940930      1.637805      0.123404
  C      -8.734548      1.423727     -0.504096
  C      -7.536493      1.486686      0.247523
  N      -7.488028      1.743163      1.549649
  C      -8.677952      1.967035      2.170024
  C      -2.021942     -0.532548      4.413689
  C      -1.502211     -1.028332      3.041775
  C      -2.547283     -1.885017      2.321920
  O      -2.399350     -1.857763      0.875129
  C      -2.943661     -0.814774      0.242722
  N      -3.475178      0.182121      0.926830
  C      -4.049668      1.184136      0.218254
  N      -4.149096      1.300143     -1.090674
  C      -3.589500      0.278435     -1.814434
  C      -3.637414      0.294919     -3.228509
  C      -3.075192     -0.754794     -3.922118
  C      -2.471914     -1.814073     -3.204046
  N      -2.405408     -1.869152     -1.880681
  C      -2.952609     -0.835833     -1.196472
  C      -5.877107      0.276535      6.788854
  C      -5.776019     -1.228149      7.111211
  C      -6.925843     -2.006773      6.500941
  O      -6.711550     -2.042852      5.059611
  C      -7.718939     -1.744690      4.227242
  N      -8.890592     -1.339052      4.670323
  C      -9.848388     -1.079088      3.739729
  N      -9.760699     -1.218813      2.432840
  C      -8.545343     -1.632331      1.959631
  C      -8.334543     -1.806945      0.571354
  C      -7.084635     -2.185353      0.130685
  C      -6.053071     -2.381951      1.073187
  N      -6.210427     -2.241321      2.383409
  C      -7.443577     -1.886168      2.820020
  H      -5.008055      5.082735      3.513670
  H      -5.633164      3.456801      3.194918
  H      -6.426267      5.164851      5.634973
  H      -7.321107      5.052497      4.118522
  H      -8.350292      3.513628      5.759929
  H      -6.773485      2.722011      6.051014
  H     -11.929646      2.698801      3.978095
  H     -10.894581      1.596942     -0.405859
  H      -8.685391      1.203104     -1.571604
  H      -6.579240      1.325616     -0.253572
  H      -1.356980     -0.872882      5.226928
  H      -3.004258     -0.989422      4.615658
  H      -0.574083     -1.603076      3.169121
  H      -1.262804     -0.153962      2.423057
  H      -3.564534     -1.559707      2.575442
  H      -2.436796     -2.948641      2.567753
  H      -4.496236      1.980109      0.823434
  H      -4.115885      1.137453     -3.729303
  H      -3.088675     -0.782299     -5.012607
  H      -2.025968     -2.652185     -3.747072
  H      -6.460156      0.412860      5.869526
  H      -6.428907      0.794417      7.595324
  H      -4.828802     -1.626253      6.715084
  H      -5.770813     -1.404987      8.197684
  H      -7.904157     -1.557069      6.712409
  H      -6.927840     -3.053845      6.835655
  H     -10.795722     -0.707411      4.138528
  H      -9.162710     -1.624697     -0.110235
  H      -6.875215     -2.327130     -0.930670
  H      -5.056822     -2.673210      0.727569
  N      -5.128661      0.836417      3.720827
  H      -5.564659      1.213684      2.866709
  H      -5.476093     -0.120421      3.851352
98
Coordinates from ORCA-job orca E -6478.214180110589
  N      -4.224847      3.611140      4.776295
  Mo     -3.893727      1.685321      4.950788
  N      -4.593992      0.945004      6.611604
  C      -3.777479      1.049665      7.826580
  C      -3.089146      2.406821      7.848505
  N      -2.440477      2.647040      6.535728
  C      -2.326210      4.091464      6.218419
  C      -3.658155      4.592365      5.703221
  C      -1.121359      1.972154      6.411441
  C      -0.934806      1.621874      4.939430
  N      -2.143444      0.921499      4.513789
  H      -3.516960      5.556132      5.183874
  H      -4.356905      4.783403      6.538491
  H      -1.567123      4.200146      5.432115
  H      -1.987411      4.661165      7.099976
  H      -0.042624      0.993183      4.793226
  H      -0.788529      2.530793      4.335077
  H      -1.152414      1.044421      6.999553
  H      -0.316367      2.609610      6.815383
  H      -4.412527      0.950096      8.722202
  H      -3.034864      0.233128      7.868810
  H      -3.850644      3.186859      7.989420
  H      -2.356639      2.485637      8.669771
  C      -5.339992      4.170114      3.988701
  C      -6.616629      4.511347      4.775030
  C      -7.355320      3.291023      5.300859
  O      -7.543109      2.373365      4.196206
  C      -8.720152      2.334228      3.558540
  N      -9.846638      2.620404      4.178725
  C     -10.994545      2.502511      3.454902
  N     -11.116934      2.169695      2.186205
  C      -9.947773      1.910846      1.524755
  C      -9.962710      1.599804      0.144153
  C      -8.762480      1.375159     -0.491807
  C      -7.557841      1.446501      0.247573
  N      -7.496677      1.721190      1.544939
  C      -8.680677      1.956773      2.173182
  C      -2.023875     -0.537636      4.400519
  C      -1.525031     -1.003953      3.010369
  C      -2.576124     -1.858290      2.299288
  O      -2.427163     -1.840270      0.852965
  C      -2.954702     -0.792814      0.213752
  N      -3.488615      0.208880      0.888828
  C      -4.041637      1.217178      0.170371
  N      -4.119194      1.333435     -1.139675
  C      -3.557702      0.305834     -1.853645
  C      -3.582141      0.322544     -3.267980
  C      -3.016976     -0.732031     -3.951749
  C      -2.434410     -1.796693     -3.223698
  N      -2.390880     -1.852379     -1.899724
  C      -2.941172     -0.814296     -1.225083
  C      -5.888728      0.291659      6.792251
  C      -5.781817     -1.211820      7.114153
  C      -6.931686     -1.991100      6.508466
  O      -6.716655     -2.026820      5.067368
  C      -7.729025     -1.746353      4.237130
  N      -8.905288     -1.355170      4.683109
  C      -9.872394     -1.117533      3.754871
  N      -9.791161     -1.270412      2.449699
  C      -8.571474     -1.671665      1.974021
  C      -8.369504     -1.865794      0.588097
  C      -7.116434     -2.232555      0.145322
  C      -6.071947     -2.393612      1.082235
  N      -6.220884     -2.234465      2.390359
  C      -7.457977     -1.895056      2.829857
  H      -4.967554      5.093064      3.509687
  H      -5.597070      3.470906      3.182539
  H      -6.399094      5.183751      5.619670
  H      -7.281420      5.068929      4.095109
  H      -8.325553      3.546680      5.745617
  H      -6.754609      2.741828      6.038114
  H     -11.917027      2.717517      4.003156
  H     -10.921265      1.552247     -0.375701
  H      -8.723825      1.140278     -1.556552
  H      -6.606507      1.275839     -0.261499
  H      -1.353312     -0.898537      5.199413
  H      -3.007017     -0.993011      4.602584
  H      -0.587413     -1.569206      3.106929
  H      -1.312753     -0.114898      2.403243
  H      -3.590365     -1.523296      2.551575
  H      -2.472834     -2.920955      2.551985
  H      -4.490185      2.017807      0.769083
  H      -4.045485      1.169139     -3.776787
  H      -3.012273     -0.759316     -5.042108
  H      -1.986091     -2.638706     -3.759074
  H      -6.464470      0.427478      5.868330
  H      -6.449641      0.805209      7.595531
  H      -4.835219     -1.608599      6.714216
  H      -5.772329     -1.387782      8.200595
  H      -7.909783     -1.540978      6.721635
  H      -6.932170     -3.037423      6.844247
  H     -10.824880     -0.755646      4.155562
  H      -9.207954     -1.707161     -0.089451
  H      -6.913941     -2.390198     -0.914048
  H      -5.072890     -2.672507      0.734760
  N      -5.120674      0.839746      3.726413
  H      -5.550765      1.218475      2.869965
  H      -5.477615     -0.115059      3.853367
98
Coordinates from ORCA-job orca E -6478.214883422760
  N      -4.197629      3.609762      4.769531
  Mo     -3.882776      1.678951      4.961168
  N      -4.603452      0.965528      6.624646
  C      -3.795581      1.065068      7.845583
  C      -3.089994      2.413269      7.864564
  N      -2.435718      2.640946      6.552544
  C      -2.310834      4.082676      6.227116
  C      -3.639682      4.585935      5.706358
  C      -1.121153      1.955397      6.439675
  C      -0.923257      1.602281      4.970005
  N      -2.133529      0.910591      4.534668
  H      -3.498033      5.554623      5.196520
  H      -4.343898      4.767208      6.539708
  H      -1.550266      4.181087      5.440869
  H      -1.970815      4.655822      7.105912
  H      -0.035041      0.965947      4.833958
  H      -0.763329      2.508937      4.365897
  H      -1.167169      1.026705      7.025160
  H      -0.314734      2.585166      6.852475
  H      -4.439974      0.980975      8.736198
  H      -3.065587      0.237866      7.900458
  H      -3.841987      3.202802      8.002621
  H      -2.357667      2.485289      8.686517
  C      -5.304496      4.170441      3.974617
  C      -6.585891      4.520574      4.748797
  C      -7.330510      3.307964      5.282234
  O      -7.517840      2.382209      4.185288
  C      -8.698845      2.322999      3.557413
  N      -9.821427      2.619097      4.177874
  C     -10.972238      2.489862      3.461757
  N     -11.101041      2.135452      2.199658
  C      -9.936023      1.863636      1.537717
  C      -9.957506      1.531127      0.162213
  C      -8.760152      1.297674     -0.476578
  C      -7.552160      1.379037      0.256245
  N      -7.484735      1.673934      1.548599
  C      -8.665862      1.920416      2.179068
  C      -2.020193     -0.546120      4.389262
  C      -1.541220     -0.980270      2.981720
  C      -2.599166     -1.828520      2.275462
  O      -2.447377     -1.816261      0.829774
  C      -2.959097     -0.764327      0.185498
  N      -3.495682      0.240458      0.854243
  C      -4.029866      1.254385      0.128931
  N      -4.086132      1.372579     -1.181946
  C      -3.521799      0.341448     -1.889311
  C      -3.522999      0.360671     -3.303972
  C      -2.953710     -0.696503     -3.980747
  C      -2.390322     -1.766327     -3.245582
  N      -2.369298     -1.824653     -1.921117
  C      -2.924011     -0.784278     -1.253206
  C      -5.897987      0.309080      6.796717
  C      -5.790202     -1.193643      7.116413
  C      -6.947060     -1.969326      6.519556
  O      -6.744104     -1.999224      5.076622
  C      -7.770342     -1.741934      4.255260
  N      -8.951899     -1.380402      4.711774
  C      -9.932884     -1.169400      3.791648
  N      -9.860455     -1.327058      2.486377
  C      -8.636095     -1.698661      2.000196
  C      -8.443738     -1.899656      0.612968
  C      -7.185448     -2.232619      0.158801
  C      -6.126527     -2.351902      1.085290
  N      -6.266614     -2.188001      2.394854
  C      -7.508524     -1.884379      2.845806
  H      -4.924900      5.089467      3.493725
  H      -5.558392      3.469330      3.169925
  H      -6.374803      5.200253      5.588829
  H      -7.243808      5.072835      4.059022
  H      -8.300639      3.570170      5.723094
  H      -6.732887      2.764160      6.025230
  H     -11.890148      2.716594      4.010317
  H     -10.918329      1.476361     -0.352445
  H      -8.726268      1.049595     -1.538595
  H      -6.603420      1.199271     -0.255191
  H      -1.343120     -0.927981      5.172465
  H      -3.003424     -1.001398      4.591632
  H      -0.596172     -1.537515      3.047988
  H      -1.352937     -0.076181      2.389027
  H      -3.610382     -1.482302      2.526410
  H      -2.505500     -2.891146      2.533121
  H      -4.478577      2.058961      0.722506
  H      -3.972186      1.211200     -3.818498
  H      -2.931075     -0.721750     -5.071082
  H      -1.938475     -2.610284     -3.775246
  H      -6.469097      0.446150      5.870113
  H      -6.463612      0.819678      7.598463
  H      -4.848079     -1.591580      6.707357
  H      -5.771015     -1.370381      8.202429
  H      -7.922489     -1.518932      6.743273
  H      -6.945907     -3.016347      6.852684
  H     -10.889314     -0.828832      4.199737
  H      -9.293960     -1.772855     -0.056642
  H      -6.989745     -2.394834     -0.902072
  H      -5.122794     -2.601087      0.728737
  N      -5.105557      0.832638      3.731754
  H      -5.525668      1.209825      2.869323
  H      -5.470444     -0.119182      3.859507
98
Coordinates from ORCA-job orca E -6478.215592025773
  N      -4.165754      3.608248      4.769643
  Mo     -3.872973      1.673421      4.978723
  N      -4.618930      0.990966      6.643148
  C      -3.821959      1.082697      7.871842
  C      -3.091587      2.417871      7.889019
  N      -2.428712      2.629681      6.579087
  C      -2.287641      4.066836      6.242834
  C      -3.610698      4.578224      5.714830
  C      -1.121388      1.928750      6.479049
  C      -0.913108      1.572642      5.010873
  N      -2.127069      0.894565      4.564608
  H      -3.461566      5.549129      5.211482
  H      -4.319701      4.758640      6.544652
  H      -1.526178      4.149800      5.455888
  H      -1.942891      4.644240      7.117026
  H      -0.031530      0.925361      4.884305
  H      -0.735673      2.477422      4.408688
  H      -1.185588      0.999818      7.062415
  H      -0.311636      2.548746      6.900071
  H      -4.477979      1.018838      8.755808
  H      -3.109774      0.241165      7.942271
  H      -3.829131      3.221211      8.024013
  H      -2.360639      2.478562      8.713059
  C      -5.256754      4.177915      3.962403
  C      -6.541464      4.546916      4.721078
  C      -7.298610      3.344478      5.260815
  O      -7.489027      2.412566      4.169201
  C      -8.676222      2.333778      3.556753
  N      -9.793231      2.636924      4.184925
  C     -10.951241      2.490805      3.485083
  N     -11.092609      2.112229      2.231364
  C      -9.933997      1.829391      1.562014
  C      -9.969491      1.469561      0.193919
  C      -8.779925      1.221735     -0.452771
  C      -7.565083      1.314911      0.265769
  N      -7.483951      1.637741      1.549772
  C      -8.657582      1.900057      2.187583
  C      -2.022063     -0.557418      4.376927
  C      -1.569476     -0.950535      2.948916
  C      -2.636493     -1.789594      2.248405
  O      -2.482818     -1.783738      0.803276
  C      -2.981830     -0.728629      0.153708
  N      -3.526499      0.277014      0.815882
  C      -4.047657      1.293903      0.084023
  N      -4.084316      1.413344     -1.227248
  C      -3.512378      0.380914     -1.927679
  C      -3.492305      0.401817     -3.342156
  C      -2.913771     -0.655520     -4.011691
  C      -2.362551     -1.727229     -3.269686
  N      -2.362250     -1.787635     -1.945148
  C      -2.926138     -0.747292     -1.284435
  C      -5.916334      0.335968      6.803292
  C      -5.812836     -1.166170      7.121804
  C      -6.972542     -1.936765      6.523829
  O      -6.763775     -1.966632      5.081680
  C      -7.791967     -1.736809      4.255284
  N      -8.982293     -1.395636      4.705866
  C      -9.966334     -1.218169      3.781495
  N      -9.890298     -1.397278      2.479854
  C      -8.657375     -1.750151      2.000259
  C      -8.463010     -1.980328      0.618191
  C      -7.197358     -2.292450      0.170352
  C      -6.132447     -2.359911      1.096644
  N      -6.274766     -2.170485      2.402293
  C      -7.524621     -1.890550      2.848248
  H      -4.860820      5.089024      3.479513
  H      -5.510906      3.475500      3.158539
  H      -6.331680      5.232222      5.557282
  H      -7.189359      5.099061      4.021736
  H      -8.267399      3.617049      5.697405
  H      -6.705618      2.803328      6.010419
  H     -11.864019      2.724875      4.041074
  H     -10.934983      1.405513     -0.308519
  H      -8.756882      0.952675     -1.509676
  H      -6.622498      1.119633     -0.251280
  H      -1.334811     -0.964787      5.137754
  H      -3.004126     -1.013411      4.583083
  H      -0.617055     -1.498446      2.977111
  H      -1.408869     -0.028805      2.375525
  H      -3.642980     -1.429167      2.498766
  H      -2.555086     -2.851918      2.511836
  H      -4.501111      2.100526      0.672089
  H      -3.932914      1.253751     -3.862452
  H      -2.874579     -0.679267     -5.101595
  H      -1.902747     -2.570869     -3.793544
  H      -6.478976      0.475489      5.871889
  H      -6.487950      0.846035      7.600831
  H      -4.872859     -1.567542      6.710613
  H      -5.791673     -1.343078      8.207367
  H      -7.946584     -1.481993      6.744862
  H      -6.977148     -2.983413      6.857585
  H     -10.930552     -0.891329      4.183198
  H      -9.318954     -1.894900     -0.050853
  H      -7.000106     -2.477461     -0.886207
  H      -5.122562     -2.589160      0.744568
  N      -5.091351      0.825453      3.748929
  H      -5.501342      1.202164      2.881740
  H      -5.470417     -0.120319      3.882229
98
Coordinates from ORCA-job orca E -6478.216306604890
  N      -4.138915      3.602287      4.769949
  Mo     -3.863094      1.667175      4.993289
  N      -4.633774      1.012866      6.657711
  C      -3.848221      1.100163      7.894025
  C      -3.094525      2.423044      7.908837
  N      -2.421352      2.618174      6.602198
  C      -2.264461      4.049763      6.252153
  C      -3.580617      4.570223      5.715665
  C      -1.121203      1.902941      6.516958
  C      -0.903074      1.538609      5.051706
  N      -2.120714      0.874222      4.596205
  H      -3.420054      5.538477      5.210580
  H      -4.291918      4.760706      6.541209
  H      -1.502641      4.115956      5.464200
  H      -1.914356      4.633671      7.119913
  H      -0.028654      0.880154      4.936309
  H      -0.707956      2.439963      4.449647
  H      -1.201545      0.976983      7.102911
  H      -0.308035      2.516028      6.941579
  H      -4.515498      1.056915      8.770941
  H      -3.152831      0.246032      7.980968
  H      -3.818292      3.239453      8.038977
  H      -2.366947      2.473908      8.736453
  C      -5.211708      4.178658      3.946865
  C      -6.497475      4.575944      4.689462
  C      -7.270305      3.389821      5.245695
  O      -7.468712      2.445501      4.166908
  C      -8.661784      2.344930      3.570217
  N      -9.774542      2.661650      4.198733
  C     -10.937075      2.494867      3.511551
  N     -11.087482      2.084465      2.268665
  C      -9.933249      1.786185      1.598980
  C      -9.976841      1.393901      0.239615
  C      -8.790807      1.132149     -0.408558
  C      -7.571673      1.240762      0.301144
  N      -7.483573      1.595145      1.575820
  C      -8.653170      1.873777      2.213944
  C      -2.022232     -0.571192      4.366088
  C      -1.597293     -0.923279      2.919374
  C      -2.677942     -1.746221      2.222513
  O      -2.520996     -1.746200      0.777924
  C      -3.003572     -0.686828      0.122361
  N      -3.548901      0.322800      0.777671
  C      -4.051467      1.344367      0.039424
  N      -4.069119      1.464708     -1.272023
  C      -3.495623      0.428623     -1.965402
  C      -3.454815      0.450877     -3.379533
  C      -2.874843     -0.609961     -4.041905
  C      -2.342471     -1.686085     -3.293213
  N      -2.361798     -1.747991     -1.968729
  C      -2.927669     -0.704713     -1.315124
  C      -5.935828      0.363850      6.808232
  C      -5.841709     -1.138976      7.125530
  C      -7.005072     -1.900919      6.522445
  O      -6.786780     -1.930550      5.081709
  C      -7.815982     -1.730280      4.248864
  N      -9.014340     -1.408840      4.693151
  C     -10.000334     -1.266498      3.765144
  N      -9.919900     -1.469186      2.467411
  C      -8.678941     -1.803573      1.994786
  C      -8.481571     -2.063629      0.618091
  C      -7.208779     -2.353727      0.176014
  C      -6.139860     -2.368544      1.101788
  N      -6.285296     -2.153675      2.403620
  C      -7.542427     -1.897606      2.844893
  H      -4.797533      5.077175      3.455836
  H      -5.468034      3.469280      3.149555
  H      -6.283388      5.271591      5.515867
  H      -7.135816      5.125002      3.979579
  H      -8.236544      3.679470      5.676998
  H      -6.682065      2.855139      6.004212
  H     -11.845697      2.741707      4.067859
  H     -10.945626      1.317809     -0.254738
  H      -8.773011      0.840284     -1.459404
  H      -6.631112      1.030316     -0.214345
  H      -1.322999     -1.002808      5.102123
  H      -3.001862     -1.029430      4.577904
  H      -0.641821     -1.466783      2.910312
  H      -1.456598      0.014783      2.366552
  H      -3.677590     -1.365353      2.471958
  H      -2.615451     -2.808994      2.491137
  H      -4.509098      2.152667      0.621588
  H      -3.881259      1.306390     -3.905274
  H      -2.820167     -0.632857     -5.131223
  H      -1.881216     -2.532168     -3.811093
  H      -6.490625      0.506361      5.872581
  H      -6.511010      0.875994      7.601644
  H      -4.904437     -1.546087      6.713397
  H      -5.821155     -1.317314      8.210724
  H      -7.976945     -1.438689      6.737820
  H      -7.020568     -2.947726      6.856470
  H     -10.971578     -0.952091      4.160233
  H      -9.342316     -2.019862     -0.051048
  H      -7.009090     -2.560858     -0.876566
  H      -5.124100     -2.575639      0.753036
  N      -5.072943      0.812157      3.760597
  H      -5.461034      1.183961      2.881463
  H      -5.461386     -0.129338      3.896965
98
Coordinates from ORCA-job orca E -6478.216994248045
  N      -4.106768      3.592976      4.773820
  Mo     -3.851308      1.661171      5.015329
  N      -4.647707      1.036142      6.679410
  C      -3.873300      1.120645      7.922707
  C      -3.094280      2.429441      7.933188
  N      -2.408958      2.604385      6.630437
  C      -2.234099      4.029329      6.264353
  C      -3.541478      4.560813      5.716870
  C      -1.117712      1.872026      6.561024
  C      -0.891341      1.496715      5.099358
  N      -2.114266      0.849251      4.634353
  H      -3.364629      5.522772      5.204865
  H      -4.254816      4.769373      6.535837
  H      -1.471010      4.076848      5.476472
  H      -1.877930      4.620581      7.124741
  H      -0.026252      0.824491      4.995419
  H      -0.675396      2.393672      4.497182
  H      -1.215308      0.951529      7.152887
  H      -0.299464      2.477871      6.986713
  H      -4.551425      1.100454      8.792251
  H      -3.196067      0.253790      8.027238
  H      -3.802619      3.260518      8.055366
  H      -2.371652      2.471229      8.765624
  C      -5.158135      4.176804      3.930203
  C      -6.444194      4.602900      4.654739
  C      -7.231771      3.429860      5.222315
  O      -7.431665      2.475798      4.152436
  C      -8.630923      2.352047      3.574885
  N      -9.738008      2.679679      4.208790
  C     -10.907064      2.488779      3.540330
  N     -11.070649      2.045914      2.310095
  C      -9.922479      1.736267      1.634146
  C      -9.979985      1.309687      0.285387
  C      -8.800736      1.034910     -0.369451
  C      -7.573612      1.164039      0.324000
  N      -7.472905      1.553014      1.587137
  C      -8.636117      1.844774      2.231086
  C      -2.023855     -0.587425      4.354458
  C      -1.626305     -0.892935      2.889791
  C      -2.720663     -1.696243      2.193219
  O      -2.563536     -1.697575      0.748836
  C      -3.039307     -0.636307      0.090182
  N      -3.591466      0.372911      0.740736
  C      -4.084690      1.396249     -0.001725
  N      -4.084500      1.520278     -1.312823
  C      -3.503671      0.485138     -2.000813
  C      -3.443560      0.511319     -3.414217
  C      -2.856261     -0.548471     -4.071758
  C      -2.335495     -1.627126     -3.319037
  N      -2.372694     -1.692903     -1.994977
  C      -2.946138     -0.650961     -1.346290
  C      -5.958915      0.402832      6.818913
  C      -5.887286     -1.101325      7.134831
  C      -7.056283     -1.845747      6.520708
  O      -6.821777     -1.878454      5.082161
  C      -7.847530     -1.714546      4.236100
  N      -9.056811     -1.412889      4.663852
  C     -10.038028     -1.315080      3.725903
  N      -9.943094     -1.550317      2.434437
  C      -8.690887     -1.867119      1.980027
  C      -8.478560     -2.168047      0.613833
  C      -7.195927     -2.437515      0.188359
  C      -6.132023     -2.389179      1.118693
  N      -6.291377     -2.138986      2.412172
  C      -7.558141     -1.905752      2.838865
  H      -4.722753      5.060744      3.430814
  H      -5.417053      3.460643      3.139515
  H      -6.224492      5.306894      5.472684
  H      -7.072451      5.149812      3.934299
  H      -8.197774      3.732630      5.643826
  H      -6.651710      2.900762      5.991686
  H     -11.810719      2.744441      4.101152
  H     -10.955018      1.217416     -0.194546
  H      -8.793579      0.715882     -1.412455
  H      -6.637117      0.938270     -0.192483
  H      -1.311644     -1.044461      5.062145
  H      -2.999852     -1.050504      4.570794
  H      -0.669959     -1.432696      2.842619
  H      -1.500684      0.061423      2.361239
  H      -3.711930     -1.297421      2.444552
  H      -2.676287     -2.759458      2.462346
  H      -4.549741      2.202826      0.576068
  H      -3.861416      1.368877     -3.943323
  H      -2.786942     -0.568360     -5.160261
  H      -1.867984     -2.472023     -3.833071
  H      -6.503263      0.551784      5.878195
  H      -6.534854      0.922389      7.606829
  H      -4.953786     -1.520511      6.726194
  H      -5.874354     -1.282032      8.219747
  H      -8.023754     -1.369751      6.724965
  H      -7.092347     -2.892246      6.855189
  H     -11.018421     -1.011847      4.105776
  H      -9.336773     -2.173723     -0.060147
  H      -6.985240     -2.676099     -0.854955
  H      -5.108615     -2.574936      0.780726
  N      -5.051789      0.796412      3.783660
  H      -5.420937      1.162678      2.894767
  H      -5.458658     -0.135829      3.930725
98
Coordinates from ORCA-job orca E -6478.217649133112
  N      -4.077584      3.580336      4.773570
  Mo     -3.840876      1.651658      5.034182
  N      -4.658115      1.054396      6.699958
  C      -3.892163      1.141161      7.947661
  C      -3.093167      2.438158      7.950088
  N      -2.397741      2.591649      6.649871
  C      -2.206096      4.010439      6.267435
  C      -3.505138      4.550956      5.709797
  C      -1.115085      1.843949      6.597016
  C      -0.880595      1.454196      5.141331
  N      -2.108113      0.821460      4.668304
  H      -3.314734      5.505768      5.188917
  H      -4.219560      4.776018      6.523217
  H      -1.440792      4.040018      5.480532
  H      -1.844864      4.608697      7.120917
  H      -0.024918      0.768205      5.051812
  H      -0.643475      2.344098      4.535955
  H      -1.228902      0.930704      7.197071
  H      -0.292487      2.444111      7.022725
  H      -4.578251      1.142022      8.811280
  H      -3.229159      0.265318      8.068399
  H      -3.788888      3.281363      8.061978
  H      -2.374540      2.475776      8.786183
  C      -5.112723      4.166602      3.911185
  C      -6.398803      4.621043      4.619207
  C      -7.203865      3.465961      5.200611
  O      -7.407127      2.498992      4.143409
  C      -8.609906      2.354100      3.579251
  N      -9.715342      2.693417      4.210751
  C     -10.887813      2.477689      3.554609
  N     -11.056905      2.001747      2.337319
  C      -9.910626      1.680360      1.662654
  C      -9.973175      1.221057      0.324444
  C      -8.796416      0.933403     -0.328840
  C      -7.566757      1.080999      0.356516
  N      -7.461267      1.503445      1.608611
  C      -8.621663      1.809058      2.249871
  C      -2.020327     -0.605446      4.340431
  C      -1.643987     -0.863103      2.860927
  C      -2.744109     -1.654740      2.161537
  O      -2.585908     -1.652662      0.717516
  C      -3.058262     -0.589501      0.058802
  N      -3.617823      0.417102      0.706927
  C      -4.101208      1.444234     -0.037523
  N      -4.081886      1.575743     -1.347767
  C      -3.493704      0.543423     -2.032552
  C      -3.413275      0.577568     -3.444705
  C      -2.819635     -0.479909     -4.099814
  C      -2.312285     -1.563964     -3.345824
  N      -2.367863     -1.636996     -2.022719
  C      -2.947975     -0.597467     -1.376416
  C      -5.977239      0.437064      6.831732
  C      -5.928144     -1.068999      7.145080
  C      -7.104503     -1.794062      6.522705
  O      -6.859940     -1.828027      5.085451
  C      -7.887841     -1.699700      4.234965
  N      -9.103815     -1.419567      4.657551
  C     -10.087017     -1.361059      3.718706
  N      -9.986811     -1.622031      2.431807
  C      -8.727613     -1.917747      1.983543
  C      -8.509148     -2.247378      0.624350
  C      -7.220307     -2.491999      0.202437
  C      -6.156792     -2.389075      1.129115
  N      -6.321099     -2.114081      2.417060
  C      -7.593168     -1.907079      2.841305
  H      -4.660561      5.036367      3.401415
  H      -5.374738      3.441344      3.129757
  H      -6.173835      5.335828      5.425978
  H      -7.016591      5.162724      3.885810
  H      -8.169929      3.785882      5.609421
  H      -6.635446      2.942631      5.982394
  H     -11.790761      2.741472      4.114081
  H     -10.950251      1.114741     -0.148246
  H      -8.793142      0.588977     -1.363845
  H      -6.631258      0.841655     -0.154998
  H      -1.294739     -1.081820      5.021114
  H      -2.990886     -1.078839      4.557304
  H      -0.684468     -1.392879      2.779823
  H      -1.535465      0.107033      2.357928
  H      -3.730737     -1.248192      2.414847
  H      -2.708517     -2.718731      2.428230
  H      -4.574438      2.247096      0.537769
  H      -3.821413      1.439110     -3.974762
  H      -2.735204     -0.493869     -5.187267
  H      -1.839862     -2.407163     -3.858021
  H      -6.513946      0.592421      5.887583
  H      -6.551415      0.963876      7.616306
  H      -4.999095     -1.499957      6.738238
  H      -5.922265     -1.253412      8.229624
  H      -8.065866     -1.302675      6.719970
  H      -7.161786     -2.840255      6.856731
  H     -11.073328     -1.072021      4.093213
  H      -9.367523     -2.295484     -0.047975
  H      -7.005306     -2.752348     -0.834867
  H      -5.128992     -2.550586      0.791338
  N      -5.032617      0.777512      3.800836
  H      -5.376090      1.133140      2.897736
  H      -5.456929     -0.146144      3.955356
98
Coordinates from ORCA-job orca E -6478.218331886360
  N      -4.043108      3.559086      4.765975
  Mo     -3.830744      1.635148      5.055851
  N      -4.668674      1.072785      6.725852
  C      -3.910483      1.168642      7.976479
  C      -3.091758      2.452984      7.963361
  N      -2.385296      2.576128      6.665085
  C      -2.172844      3.986759      6.260731
  C      -3.461403      4.536954      5.688773
  C      -1.113398      1.809888      6.633547
  C      -0.870443      1.397632      5.187212
  N      -2.103614      0.781112      4.707039
  H      -3.254866      5.480379      5.153221
  H      -4.176961      4.784160      6.494663
  H      -1.403123      3.993081      5.477169
  H      -1.806532      4.593741      7.105872
  H      -0.027013      0.694410      5.117586
  H      -0.607024      2.275426      4.574303
  H      -1.246590      0.908286      7.246882
  H      -0.285635      2.404329      7.057434
  H      -4.603205      1.194161      8.834469
  H      -3.261066      0.285528      8.116612
  H      -3.774153      3.309193      8.057849
  H      -2.377461      2.491785      8.803078
  C      -5.062004      4.144095      3.881237
  C      -6.347335      4.629272      4.570881
  C      -7.173079      3.496334      5.165864
  O      -7.378492      2.514067      4.123127
  C      -8.585276      2.349347      3.574498
  N      -9.686857      2.701157      4.206171
  C     -10.863918      2.463218      3.565591
  N     -11.041407      1.957254      2.361904
  C      -9.899150      1.625035      1.684489
  C      -9.970651      1.137465      0.356956
  C      -8.797467      0.841547     -0.300246
  C      -7.562612      1.008539      0.371258
  N      -7.448888      1.458273      1.613366
  C      -8.605740      1.772085      2.257587
  C      -2.019250     -0.633536      4.327245
  C      -1.664969     -0.837705      2.833878
  C      -2.770971     -1.615827      2.129857
  O      -2.614587     -1.603425      0.686102
  C      -3.087213     -0.536481      0.033881
  N      -3.655473      0.463079      0.685537
  C      -4.130711      1.497437     -0.055136
  N      -4.093436      1.643397     -1.363424
  C      -3.497850      0.617875     -2.050949
  C      -3.398445      0.667532     -3.461345
  C      -2.798421     -0.383886     -4.120086
  C      -2.303571     -1.477381     -3.371344
  N      -2.376162     -1.564531     -2.049997
  C      -2.962483     -0.530741     -1.399974
  C      -5.997516      0.478247      6.850055
  C      -5.978649     -1.028724      7.166495
  C      -7.161752     -1.731257      6.532681
  O      -6.899428     -1.773749      5.098016
  C      -7.924829     -1.687231      4.238748
  N      -9.148830     -1.426538      4.649192
  C     -10.128645     -1.411414      3.705360
  N     -10.016279     -1.702626      2.425110
  C      -8.748514     -1.979359      1.990468
  C      -8.515726     -2.337929      0.640377
  C      -7.219500     -2.558908      0.228153
  C      -6.162960     -2.402532      1.155799
  N      -6.339398     -2.101770      2.436506
  C      -7.617857     -1.918257      2.851631
  H      -4.592574      4.997121      3.358692
  H      -5.328127      3.407567      3.112111
  H      -6.117006      5.356279      5.364614
  H      -6.952380      5.163332      3.821471
  H      -8.140113      3.836007      5.556673
  H      -6.622000      2.979079      5.963191
  H     -11.763030      2.737900      4.124452
  H     -10.951673      1.017135     -0.104627
  H      -8.801709      0.474387     -1.327103
  H      -6.628846      0.761412     -0.140884
  H      -1.279486     -1.128889      4.978189
  H      -2.983823     -1.118628      4.542121
  H      -0.703053     -1.356305      2.717427
  H      -1.572005      0.148891      2.360952
  H      -3.753411     -1.204694      2.389328
  H      -2.741878     -2.682076      2.388331
  H      -4.613748      2.292735      0.522063
  H      -3.797937      1.535722     -3.986987
  H      -2.699747     -0.386120     -5.206341
  H      -1.826695     -2.316236     -3.886720
  H      -6.524257      0.638262      5.900870
  H      -6.569005      1.017922      7.628332
  H      -5.053453     -1.476521      6.768898
  H      -5.987443     -1.213106      8.251380
  H      -8.115050     -1.218313      6.715257
  H      -7.247843     -2.774819      6.870229
  H     -11.122244     -1.133017      4.067976
  H      -9.368374     -2.425276     -0.034905
  H      -6.994396     -2.839712     -0.802161
  H      -5.130210     -2.540891      0.822346
  N      -5.013496      0.748859      3.823042
  H      -5.330701      1.088685      2.904385
  H      -5.459298     -0.163428      3.988083
98
Coordinates from ORCA-job orca E -6478.219041715303
  N      -4.003727      3.537197      4.756494
  Mo     -3.816896      1.616993      5.076568
  N      -4.676292      1.088502      6.749469
  C      -3.926996      1.195382      8.003138
  C      -3.093050      2.469295      7.975049
  N      -2.374525      2.562140      6.679387
  C      -2.140404      3.964944      6.256027
  C      -3.417424      4.523212      5.666343
  C      -1.112860      1.779152      6.672203
  C      -0.857215      1.343084      5.236782
  N      -2.094034      0.740403      4.747138
  H      -3.196307      5.455768      5.117984
  H      -4.136272      4.788364      6.463785
  H      -1.363125      3.949015      5.480044
  H      -1.772790      4.578368      7.095862
  H      -0.026354      0.622840      5.191436
  H      -0.565256      2.206309      4.615004
  H      -1.266573      0.889502      7.298001
  H      -0.282363      2.368843      7.097689
  H      -4.625940      1.242312      8.855410
  H      -3.288104      0.307794      8.161833
  H      -3.764450      3.335928      8.049078
  H      -2.383607      2.512866      8.818686
  C      -5.008659      4.117177      3.849773
  C      -6.294405      4.627233      4.520572
  C      -7.139865      3.516270      5.125008
  O      -7.346237      2.519152      4.094911
  C      -8.556834      2.336124      3.561124
  N      -9.655028      2.693028      4.196786
  C     -10.836802      2.434400      3.572531
  N     -11.022373      1.903894      2.381136
  C      -9.884118      1.567340      1.697631
  C      -9.965679      1.055130      0.380503
  C      -8.796866      0.754861     -0.282836
  C      -7.556769      0.943351      0.372346
  N      -7.433337      1.415967      1.605419
  C      -8.585827      1.733245      2.254934
  C      -2.009648     -0.659918      4.316823
  C      -1.678420     -0.809188      2.811357
  C      -2.788412     -1.577059      2.103501
  O      -2.636026     -1.551882      0.659645
  C      -3.112881     -0.482645      0.014621
  N      -3.692493      0.508205      0.669934
  C      -4.163950      1.548362     -0.067225
  N      -4.111960      1.707807     -1.373195
  C      -3.507524      0.689851     -2.063963
  C      -3.393118      0.753951     -3.472580
  C      -2.785155     -0.290523     -4.134827
  C      -2.297715     -1.391712     -3.391326
  N      -2.383670     -1.491810     -2.071991
  C      -2.977243     -0.464234     -1.418114
  C      -6.014605      0.517653      6.864619
  C      -6.027815     -0.989085      7.184881
  C      -7.219428     -1.667866      6.542963
  O      -6.943327     -1.720667      5.110765
  C      -7.967285     -1.675586      4.246850
  N      -9.197930     -1.435698      4.648895
  C     -10.175492     -1.461163      3.702881
  N     -10.052685     -1.776240      2.428661
  C      -8.778136     -2.031561      2.003316
  C      -8.532982     -2.409986      0.660798
  C      -7.230944     -2.608554      0.255281
  C      -6.181048     -2.407474      1.182211
  N      -6.367634     -2.087031      2.456339
  C      -7.650801     -1.926834      2.865508
  H      -4.525481      4.956076      3.317093
  H      -5.276521      3.369848      3.092044
  H      -6.062680      5.365692      5.303277
  H      -6.885519      5.152753      3.753761
  H      -8.107906      3.874503      5.496807
  H      -6.608070      3.003921      5.938385
  H     -11.733365      2.712044      4.135748
  H     -10.950661      0.918975     -0.068719
  H      -8.809885      0.366782     -1.301913
  H      -6.626248      0.693690     -0.144286
  H      -1.255462     -1.170882      4.937973
  H      -2.967569     -1.158093      4.528313
  H      -0.713483     -1.313369      2.660308
  H      -1.603396      0.193536      2.370381
  H      -3.769061     -1.165919      2.371424
  H      -2.760385     -2.646252      2.351852
  H      -4.656892      2.335826      0.511316
  H      -3.788288      1.627349     -3.993673
  H      -2.674874     -0.281770     -5.219858
  H      -1.815487     -2.225578     -3.909829
  H      -6.530919      0.682687      5.910523
  H      -6.583276      1.069649      7.636440
  H      -5.107289     -1.455000      6.797905
  H      -6.051971     -1.171395      8.269868
  H      -8.162239     -1.131579      6.712899
  H      -7.335335     -2.707068      6.884675
  H     -11.175581     -1.196841      4.056583
  H      -9.380002     -2.527507     -0.016745
  H      -6.997187     -2.903568     -0.768845
  H      -5.144890     -2.524700      0.851059
  N      -4.985812      0.722405      3.838382
  H      -5.272394      1.044303      2.903643
  H      -5.452888     -0.178706      4.008578
98
Coordinates from ORCA-job orca E -6478.219786286339
  N      -3.959113      3.510572      4.739141
  Mo     -3.803734      1.593827      5.094683
  N      -4.687738      1.104897      6.769315
  C      -3.950154      1.227296      8.026976
  C      -3.101246      2.490402      7.981215
  N      -2.367718      2.546299      6.689900
  C      -2.105827      3.939012      6.245460
  C      -3.367710      4.506966      5.631982
  C      -1.118430      1.744496      6.714148
  C      -0.847028      1.277911      5.292819
  N      -2.086685      0.689175      4.791884
  H      -3.128318      5.425297      5.068092
  H      -4.090467      4.794569      6.418503
  H      -1.318176      3.896116      5.481155
  H      -1.738370      4.558731      7.080616
  H      -0.031339      0.538779      5.278385
  H      -0.521680      2.121417      4.659512
  H      -1.296317      0.869796      7.354306
  H      -0.286141      2.329596      7.142357
  H      -4.655775      1.297411      8.872294
  H      -3.321458      0.336676      8.207620
  H      -3.761062      3.367378      8.028424
  H      -2.398150      2.542581      8.829699
  C      -4.948484      4.083039      3.808010
  C      -6.233080      4.622445      4.458270
  C      -7.101880      3.540752      5.075830
  O      -7.314962      2.525096      4.062970
  C      -8.533457      2.327421      3.551478
  N      -9.622521      2.688268      4.200585
  C     -10.813718      2.413558      3.601217
  N     -11.016629      1.863896      2.422060
  C      -9.888556      1.524381      1.722518
  C      -9.990505      0.993362      0.415200
  C      -8.831215      0.692118     -0.265123
  C      -7.581329      0.900528      0.363350
  N      -7.438257      1.389049      1.588402
  C      -8.581079      1.705709      2.254290
  C      -2.002107     -0.694141      4.309988
  C      -1.694268     -0.786464      2.794377
  C      -2.807860     -1.543418      2.081699
  O      -2.660361     -1.500838      0.637980
  C      -3.143878     -0.428996      0.003623
  N      -3.736206      0.550146      0.665703
  C      -4.207314      1.596534     -0.065236
  N      -4.143045      1.771829     -1.368165
  C      -3.528677      0.764205     -2.065762
  C      -3.402277      0.845630     -3.472488
  C      -2.785580     -0.189431     -4.141207
  C      -2.302182     -1.298772     -3.406072
  N      -2.398659     -1.414169     -2.089086
  C      -3.000025     -0.395062     -1.428271
  C      -6.036033      0.559966      6.872580
  C      -6.083530     -0.944137      7.205596
  C      -7.279972     -1.602529      6.552024
  O      -6.979600     -1.674781      5.125195
  C      -7.993532     -1.672889      4.249458
  N      -9.233049     -1.447264      4.632418
  C     -10.199707     -1.512478      3.676781
  N     -10.056763     -1.853273      2.411066
  C      -8.773121     -2.093246      2.005682
  C      -8.505734     -2.490954      0.673288
  C      -7.195830     -2.674320      0.285867
  C      -6.160045     -2.436945      1.220910
  N      -6.366445     -2.095579      2.486293
  C      -7.656763     -1.950384      2.877995
  H      -4.450266      4.905308      3.263853
  H      -5.219845      3.323045      3.064476
  H      -5.998934      5.374067      5.227619
  H      -6.808026      5.138030      3.672410
  H      -8.068527      3.922789      5.427728
  H      -6.591334      3.035386      5.906793
  H     -11.701655      2.695321      4.175987
  H     -10.982047      0.843842     -0.014393
  H      -8.860775      0.288561     -1.277698
  H      -6.658458      0.654455     -0.168970
  H      -1.234791     -1.220720      4.900785
  H      -2.954190     -1.204746      4.516050
  H      -0.727151     -1.275650      2.609639
  H      -1.635990      0.231991      2.387681
  H      -3.787749     -1.134819      2.359480
  H      -2.778670     -2.616211      2.316610
  H      -4.710828      2.374538      0.516044
  H      -3.795940      1.724312     -3.986309
  H      -2.665690     -0.167451     -5.225016
  H      -1.814194     -2.125869     -3.930054
  H      -6.537860      0.724724      5.910543
  H      -6.604848      1.128274      7.632550
  H      -5.165662     -1.431096      6.839236
  H      -6.130102     -1.116511      8.291473
  H      -8.211603     -1.040186      6.699264
  H      -7.429489     -2.634093      6.903305
  H     -11.208733     -1.258901      4.012582
  H      -9.341424     -2.632133     -0.012970
  H      -6.945846     -2.982578     -0.730348
  H      -5.118673     -2.540615      0.901925
  N      -4.955331      0.691608      3.847858
  H      -5.203515      0.990313      2.895116
  H      -5.447689     -0.195740      4.022213
98
Coordinates from ORCA-job orca E -6478.220575026390
  N      -3.912670      3.482023      4.714884
  Mo     -3.788774      1.568245      5.107684
  N      -4.698159      1.122783      6.781620
  C      -3.973995      1.259884      8.044949
  C      -3.110238      2.512127      7.983489
  N      -2.362386      2.531433      6.698123
  C      -2.072796      3.912452      6.232720
  C      -3.319109      4.488066      5.593367
  C      -1.124743      1.713224      6.754754
  C      -0.837573      1.216473      5.347197
  N      -2.078058      0.638631      4.834471
  H      -3.061269      5.392563      5.016016
  H      -4.046393      4.798197      6.367648
  H      -1.275708      3.842775      5.480551
  H      -1.706579      4.539222      7.063078
  H      -0.036005      0.461566      5.362883
  H      -0.482398      2.040453      4.703776
  H      -1.324254      0.852281      7.406859
  H      -0.292257      2.295249      7.186077
  H      -4.686701      1.353562      8.881976
  H      -3.356870      0.366082      8.248755
  H      -3.758811      3.398117      8.004658
  H      -2.413921      2.573253      8.836925
  C      -4.885378      4.045973      3.761233
  C      -6.169826      4.611921      4.388443
  C      -7.057650      3.555951      5.018911
  O      -7.274350      2.522417      4.022922
  C      -8.499575      2.303746      3.535313
  N      -9.580895      2.661004      4.198778
  C     -10.779469      2.367139      3.623528
  N     -10.996493      1.800475      2.455262
  C      -9.877182      1.463620      1.740528
  C      -9.995405      0.914920      0.442435
  C      -8.844184      0.618202     -0.254088
  C      -7.586793      0.849756      0.349342
  N      -7.428138      1.353727      1.565897
  C      -8.562526      1.665036      2.247649
  C      -1.991610     -0.726145      4.304096
  C      -1.703887     -0.763285      2.781552
  C      -2.817868     -1.511575      2.061918
  O      -2.674191     -1.448653      0.618946
  C      -3.166929     -0.374098     -0.002423
  N      -3.774459      0.590189      0.668983
  C      -4.248838      1.642718     -0.052593
  N      -4.174700      1.835791     -1.352102
  C      -3.546966      0.842220     -2.059536
  C      -3.410447      0.943675     -3.464202
  C      -2.780809     -0.078014     -4.141954
  C      -2.295423     -1.194088     -3.417949
  N      -2.400911     -1.327426     -2.103399
  C      -3.014497     -0.320957     -1.433424
  C      -6.056469      0.602363      6.875169
  C      -6.136344     -0.897062      7.221878
  C      -7.340979     -1.536446      6.563770
  O      -7.028331     -1.627050      5.140496
  C      -8.037217     -1.665054      4.260524
  N      -9.283502     -1.461743      4.634710
  C     -10.244171     -1.566661      3.676406
  N     -10.087527     -1.924821      2.417650
  C      -8.797244     -2.141748      2.021196
  C      -8.514590     -2.551827      0.696391
  C      -7.199333     -2.712653      0.317721
  C      -6.173497     -2.439728      1.253421
  N      -6.393526     -2.083246      2.511930
  C      -7.688555     -1.960103      2.895736
  H      -4.372717      4.852328      3.207526
  H      -5.158515      3.273991      3.030923
  H      -5.935939      5.376275      5.145740
  H      -6.729667      5.118146      3.585612
  H      -8.022530      3.956817      5.353836
  H      -6.563120      3.061637      5.866487
  H     -11.659358      2.648745      4.210254
  H     -10.991745      0.748460      0.031347
  H      -8.886991      0.201240     -1.260645
  H      -6.671027      0.609344     -0.197639
  H      -1.214088     -1.267796      4.866944
  H      -2.938897     -1.248194      4.503407
  H      -0.733794     -1.234614      2.566647
  H      -1.663988      0.269510      2.408759
  H      -3.798369     -1.109587      2.348263
  H      -2.784030     -2.587477      2.282632
  H      -4.765524      2.409182      0.533408
  H      -3.807019      1.826466     -3.968761
  H      -2.652433     -0.040525     -5.224529
  H      -1.798018     -2.011122     -3.949309
  H      -6.545511      0.766017      5.906343
  H      -6.623900      1.186739      7.623740
  H      -5.224235     -1.404795      6.870752
  H      -6.197929     -1.057279      8.308710
  H      -8.260373     -0.951002      6.696575
  H      -7.518753     -2.559903      6.924359
  H     -11.260509     -1.330938      4.003047
  H      -9.343326     -2.717588      0.007889
  H      -6.937468     -3.028921     -0.692681
  H      -5.128828     -2.525123      0.940443
  N      -4.922519      0.657068      3.854556
  H      -5.125749      0.927999      2.882962
  H      -5.439487     -0.215912      4.034123
98
Coordinates from ORCA-job orca E -6478.221485579666
  N      -3.858528      3.454427      4.686146
  Mo     -3.768404      1.538970      5.114703
  N      -4.710578      1.137022      6.778406
  C      -4.011065      1.289897      8.054522
  C      -3.137519      2.535782      7.984895
  N      -2.368166      2.519583      6.711689
  C      -2.045021      3.886858      6.230603
  C      -3.269608      4.469993      5.553681
  C      -1.140327      1.689296      6.810347
  C      -0.828384      1.159672      5.417742
  N      -2.063346      0.585823      4.887494
  H      -2.987179      5.359208      4.965318
  H      -4.004261      4.807159      6.310148
  H      -1.234120      3.790886      5.497655
  H      -1.687701      4.518431      7.061094
  H      -0.039054      0.392548      5.469563
  H      -0.444336      1.962937      4.764554
  H      -1.358607      0.839212      7.470627
  H      -0.313698      2.273012      7.249030
  H      -4.735297      1.403005      8.878956
  H      -3.404199      0.395351      8.284970
  H      -3.779397      3.426219      7.975065
  H      -2.453836      2.610813      8.847413
  C      -4.807938      4.009970      3.709095
  C      -6.094208      4.601843      4.306072
  C      -7.003996      3.572892      4.949392
  O      -7.230337      2.520635      3.971828
  C      -8.467996      2.282868      3.520971
  N      -9.531016      2.624954      4.218648
  C     -10.743276      2.318774      3.681381
  N     -10.989719      1.746914      2.521433
  C      -9.890318      1.422043      1.773541
  C     -10.040842      0.866091      0.482037
  C      -8.907449      0.583717     -0.249372
  C      -7.636664      0.837731      0.313379
  N      -7.447708      1.346293      1.522407
  C      -8.563095      1.642643      2.239342
  C      -1.967112     -0.757169      4.311128
  C      -1.696746     -0.741692      2.783617
  C      -2.798280     -1.494450      2.052805
  O      -2.662768     -1.396337      0.611500
  C      -3.180306     -0.324884      0.005278
  N      -3.809453      0.620699      0.685905
  C      -4.304759      1.670035     -0.028767
  N      -4.234594      1.872477     -1.325980
  C      -3.587793      0.897005     -2.044128
  C      -3.456862      1.010615     -3.448566
  C      -2.807442      0.006183     -4.134129
  C      -2.297656     -1.104104     -3.418126
  N      -2.397537     -1.247312     -2.104193
  C      -3.030206     -0.257593     -1.426647
  C      -6.080082      0.639038      6.858785
  C      -6.188118     -0.851464      7.227282
  C      -7.397873     -1.479707      6.565078
  O      -7.069153     -1.596995      5.148909
  C      -8.066381     -1.668744      4.259838
  N      -9.320586     -1.486097      4.621782
  C     -10.268654     -1.622748      3.655178
  N     -10.092546     -1.985734      2.403026
  C      -8.795014     -2.182503      2.017956
  C      -8.493033     -2.592295      0.699324
  C      -7.171842     -2.736581      0.336757
  C      -6.160022     -2.450308      1.281001
  N      -6.399075     -2.086489      2.533829
  C      -7.700493     -1.976792      2.902323
  H      -4.279594      4.802579      3.151115
  H      -5.079074      3.226559      2.989817
  H      -5.865610      5.377441      5.055277
  H      -6.634703      5.104140      3.487149
  H      -7.963241      3.994270      5.271851
  H      -6.521226      3.093983      5.815218
  H     -11.604779      2.593111      4.297289
  H     -11.045387      0.681811      0.101078
  H      -8.975485      0.164090     -1.253627
  H      -6.737689      0.611027     -0.265476
  H      -1.180789     -1.312401      4.847312
  H      -2.909117     -1.291940      4.504548
  H      -0.719304     -1.185947      2.545127
  H      -1.685836      0.303451      2.443009
  H      -3.785709     -1.120985      2.350954
  H      -2.739157     -2.573015      2.251453
  H      -4.836336      2.426285      0.558339
  H      -3.873165      1.888220     -3.946142
  H      -2.681916      0.053161     -5.216855
  H      -1.784995     -1.907794     -3.955137
  H      -6.553227      0.796957      5.881385
  H      -6.649880      1.239702      7.590756
  H      -5.280291     -1.379757      6.897940
  H      -6.265276     -0.989333      8.314780
  H      -8.305725     -0.872850      6.679147
  H      -7.601059     -2.491684      6.940678
  H     -11.294006     -1.409614      3.970789
  H      -9.314681     -2.769116      0.005062
  H      -6.892291     -3.051213     -0.668704
  H      -5.110726     -2.527885      0.984462
  N      -4.874408      0.624810      3.843478
  H      -5.021918      0.871073      2.856176
  H      -5.418521     -0.232356      4.021456
98
Coordinates from ORCA-job orca E -6478.222498957941
  N      -3.810897      3.422738      4.655640
  Mo     -3.755171      1.513245      5.123100
  N      -4.726691      1.158516      6.778467
  C      -4.046883      1.326358      8.063701
  C      -3.155205      2.559174      7.982587
  N      -2.367740      2.504512      6.721797
  C      -2.013070      3.855385      6.218112
  C      -3.217138      4.446108      5.510274
  C      -1.154613      1.658037      6.857495
  C      -0.826130      1.098701      5.479930
  N      -2.059164      0.535299      4.933773
  H      -2.909100      5.317268      4.907607
  H      -3.954970      4.815198      6.248520
  H      -1.194076      3.730450      5.498456
  H      -1.656823      4.496970      7.041353
  H      -0.052256      0.318715      5.562219
  H      -0.413448      1.883455      4.821224
  H      -1.394850      0.821933      7.527797
  H      -0.327450      2.238389      7.299296
  H      -4.782052      1.465851      8.874105
  H      -3.456519      0.428324      8.321944
  H      -3.784974      3.457605      7.944111
  H      -2.483389      2.643848      8.853498
  C      -4.736786      3.972843      3.655163
  C      -6.020344      4.597730      4.223968
  C      -6.948896      3.595821      4.884115
  O      -7.184910      2.527213      3.926658
  C      -8.431812      2.266589      3.513737
  N      -9.478910      2.602299      4.238571
  C     -10.702651      2.274793      3.740557
  N     -10.975620      1.686033      2.594977
  C      -9.893989      1.366483      1.819204
  C     -10.074188      0.794272      0.538385
  C      -8.958923      0.517624     -0.222293
  C      -7.675760      0.792729      0.301567
  N      -7.459359      1.317724      1.498240
  C      -8.556485      1.609149      2.243917
  C      -1.953375     -0.785309      4.310461
  C      -1.693581     -0.716191      2.782476
  C      -2.782946     -1.472695      2.038449
  O      -2.648017     -1.351581      0.599687
  C      -3.187930     -0.282997      0.009106
  N      -3.840758      0.637426      0.702508
  C      -4.355903      1.687160      0.002178
  N      -4.284670      1.910977     -1.291209
  C      -3.615304      0.960701     -2.022991
  C      -3.483109      1.098494     -3.425033
  C      -2.810578      0.118360     -4.123948
  C      -2.279330     -0.991377     -3.423405
  N      -2.379636     -1.156440     -2.111810
  C      -3.035144     -0.190714     -1.421548
  C      -6.106869      0.685353      6.845574
  C      -6.246399     -0.798523      7.229635
  C      -7.458282     -1.412237      6.556338
  O      -7.111874     -1.550337      5.146516
  C      -8.100583     -1.659863      4.251710
  N      -9.360598     -1.498416      4.604620
  C     -10.300175     -1.671573      3.635297
  N     -10.109657     -2.049485      2.390074
  C      -8.805904     -2.226244      2.014563
  C      -8.489305     -2.651289      0.704378
  C      -7.163803     -2.775915      0.351573
  C      -6.162743     -2.457266      1.296539
  N      -6.415388     -2.076947      2.542316
  C      -7.721178     -1.984595      2.901773
  H      -4.189374      4.745420      3.087494
  H      -5.011819      3.178337      2.949815
  H      -5.787772      5.385751      4.958739
  H      -6.546435      5.092046      3.391610
  H      -7.903881      4.035756      5.193642
  H      -6.475070      3.133616      5.764115
  H     -11.549113      2.545788      4.379117
  H     -11.086469      0.593331      0.188007
  H      -9.050285      0.087752     -1.220286
  H      -6.790578      0.570768     -0.300587
  H      -1.157407     -1.350248      4.821741
  H      -2.887933     -1.336656      4.492865
  H      -0.708744     -1.131183      2.522908
  H      -1.709008      0.338956      2.473921
  H      -3.775771     -1.118634      2.340598
  H      -2.707576     -2.552598      2.223072
  H      -4.907020      2.423425      0.597172
  H      -3.916754      1.974441     -3.910372
  H      -2.683140      0.184218     -5.205475
  H      -1.748389     -1.776052     -3.971098
  H      -6.563306      0.839234      5.859434
  H      -6.676214      1.305438      7.561582
  H      -5.343776     -1.346661      6.918546
  H      -6.340308     -0.921597      8.317647
  H      -8.355665     -0.786230      6.650620
  H      -7.687600     -2.415346      6.941426
  H     -11.331887     -1.476399      3.942792
  H      -9.305065     -2.856504      0.010869
  H      -6.871655     -3.101152     -0.646956
  H      -5.110296     -2.521287      1.008161
  N      -4.844078      0.587358      3.848524
  H      -4.935211      0.800930      2.846167
  H      -5.414824     -0.251574      4.031837
98
Coordinates from ORCA-job orca E -6478.223457571293
  N      -3.773692      3.395714      4.621373
  Mo     -3.742736      1.497418      5.124161
  N      -4.749567      1.180994      6.755526
  C      -4.103419      1.358758      8.059718
  C      -3.192060      2.578894      7.983657
  N      -2.376709      2.495618      6.747711
  C      -1.993604      3.826189      6.219448
  C      -3.172376      4.420750      5.475851
  C      -1.178601      1.634607      6.921698
  C      -0.830662      1.058443      5.555403
  N      -2.055745      0.506404      4.984296
  H      -2.828353      5.270805      4.858718
  H      -3.911628      4.836699      6.184258
  H      -1.168032      3.678092      5.508933
  H      -1.640492      4.486604      7.029193
  H      -0.068349      0.272741      5.660276
  H      -0.398499      1.838852      4.903526
  H      -1.437662      0.808404      7.597172
  H      -0.347621      2.208663      7.366273
  H      -4.862032      1.522886      8.842618
  H      -3.536750      0.455836      8.350720
  H      -3.816556      3.481568      7.916576
  H      -2.547381      2.673444      8.873761
  C      -4.666947      3.955129      3.601603
  C      -5.945121      4.621722      4.138200
  C      -6.883894      3.633410      4.822560
  O      -7.140222      2.562055      3.883317
  C      -8.399511      2.270463      3.537465
  N      -9.416179      2.586367      4.318739
  C     -10.658548      2.228731      3.889953
  N     -10.982827      1.628671      2.762317
  C      -9.936269      1.328380      1.929856
  C     -10.174732      0.750292      0.658334
  C      -9.099458      0.490724     -0.161578
  C      -7.790140      0.782339      0.295695
  N      -7.523361      1.320343      1.475060
  C      -8.583050      1.599747      2.279150
  C      -1.930899     -0.795049      4.322698
  C      -1.658573     -0.690841      2.800469
  C      -2.715061     -1.472001      2.029923
  O      -2.573042     -1.326309      0.595171
  C      -3.153039     -0.273239      0.013282
  N      -3.842605      0.613036      0.713229
  C      -4.401545      1.644355      0.022725
  N      -4.341214      1.881121     -1.269832
  C      -3.633650      0.968188     -2.007023
  C      -3.510594      1.120778     -3.407331
  C      -2.797894      0.176582     -4.115399
  C      -2.216468     -0.910130     -3.424456
  N      -2.306410     -1.089085     -2.112380
  C      -3.003100     -0.160742     -1.415667
  C      -6.140882      0.726538      6.804317
  C      -6.300329     -0.752793      7.204874
  C      -7.500128     -1.367122      6.511131
  O      -7.131245     -1.518034      5.109227
  C      -8.113935     -1.650036      4.206324
  N      -9.376410     -1.511708      4.557505
  C     -10.311625     -1.706794      3.588473
  N     -10.112942     -2.086323      2.343470
  C      -8.803915     -2.244843      1.971793
  C      -8.481563     -2.685124      0.665082
  C      -7.154374     -2.793982      0.315870
  C      -6.160038     -2.453391      1.260465
  N      -6.417499     -2.059954      2.504245
  C      -7.725749     -1.977676      2.860012
  H      -4.095833      4.703881      3.022081
  H      -4.947780      3.154679      2.907265
  H      -5.697339      5.416703      4.856883
  H      -6.466229      5.116035      3.306301
  H      -7.833010      4.083199      5.137870
  H      -6.394478      3.193106      5.703248
  H     -11.477394      2.483405      4.571543
  H     -11.202330      0.533379      0.364943
  H      -9.236110      0.062869     -1.154968
  H      -6.927847      0.570199     -0.346484
  H      -1.126101     -1.362146      4.818884
  H      -2.852919     -1.369693      4.492035
  H      -0.659012     -1.066058      2.542600
  H      -1.707297      0.366164      2.506953
  H      -3.719915     -1.157094      2.328622
  H      -2.607530     -2.550728      2.201182
  H      -4.986467      2.349227      0.621629
  H      -3.982284      1.978562     -3.886749
  H      -2.676681      0.254197     -5.196421
  H      -1.652057     -1.665702     -3.979236
  H      -6.573918      0.871590      5.805435
  H      -6.712478      1.373326      7.496810
  H      -5.399441     -1.314743      6.907466
  H      -6.408716     -0.863144      8.295154
  H      -8.399533     -0.739229      6.584606
  H      -7.739735     -2.369089      6.902559
  H     -11.345646     -1.532407      3.899945
  H      -9.298173     -2.925350     -0.018797
  H      -6.853615     -3.131602     -0.677919
  H      -5.105210     -2.513205      0.977878
  N      -4.823097      0.554140      3.852129
  H      -4.846416      0.747459      2.838123
  H      -5.414605     -0.267802      4.043937
98
Coordinates from ORCA-job orca E -6478.224617964027
  N      -3.719932      3.357829      4.585720
  Mo     -3.727721      1.468041      5.130538
  N      -4.761455      1.199493      6.754646
  C      -4.131300      1.398621      8.062746
  C      -3.205617      2.606404      7.970248
  N      -2.374210      2.481369      6.746857
  C      -1.959244      3.795044      6.198099
  C      -3.116071      4.393580      5.422213
  C      -1.192521      1.606552      6.959729
  C      -0.827520      0.994565      5.614203
  N      -2.050414      0.449900      5.029298
  H      -2.749182      5.222953      4.791532
  H      -3.859506      4.836370      6.110933
  H      -1.123919      3.617234      5.507181
  H      -1.608800      4.463689      7.002135
  H      -0.082753      0.196069      5.754278
  H      -0.364132      1.749920      4.953665
  H      -1.475539      0.798805      7.647686
  H      -0.363002      2.179218      7.407859
  H      -4.897036      1.587527      8.833140
  H      -3.577403      0.496540      8.379787
  H      -3.816669      3.514464      7.870810
  H      -2.569997      2.715274      8.865264
  C      -4.592491      3.905047      3.539929
  C      -5.868496      4.598126      4.046140
  C      -6.831146      3.642893      4.737778
  O      -7.095795      2.555771      3.814455
  C      -8.360057      2.246822      3.500136
  N      -9.360861      2.556034      4.302456
  C     -10.608797      2.180492      3.905941
  N     -10.952061      1.566984      2.791898
  C      -9.922272      1.273276      1.937201
  C     -10.182628      0.680972      0.677495
  C      -9.123003      0.429120     -0.165409
  C      -7.808914      0.743006      0.257870
  N      -7.520978      1.292966      1.426745
  C      -8.564504      1.564452      2.252501
  C      -1.915670     -0.829510      4.329167
  C      -1.659428     -0.673765      2.808323
  C      -2.703328     -1.459011      2.027457
  O      -2.567068     -1.285036      0.596405
  C      -3.175617     -0.235167      0.040649
  N      -3.887136      0.615696      0.763740
  C      -4.472599      1.650676      0.099154
  N      -4.418752      1.921193     -1.186672
  C      -3.689794      1.043138     -1.948701
  C      -3.572953      1.233354     -3.345203
  C      -2.838503      0.323339     -4.076778
  C      -2.229341     -0.766936     -3.413066
  N      -2.312624     -0.980019     -2.105992
  C      -3.030924     -0.084880     -1.385843
  C      -6.160309      0.769238      6.788783
  C      -6.352147     -0.700158      7.209116
  C      -7.557944     -1.301075      6.512884
  O      -7.176361     -1.477316      5.117905
  C      -8.150102     -1.644074      4.213313
  N      -9.417392     -1.522250      4.553705
  C     -10.342122     -1.749383      3.580782
  N     -10.127691     -2.141847      2.343017
  C      -8.814125     -2.283195      1.982906
  C      -8.474599     -2.730635      0.684206
  C      -7.143214     -2.824179      0.346863
  C      -6.161512     -2.461817      1.296388
  N      -6.434961     -2.057721      2.532418
  C      -7.747143     -1.988693      2.875899
  H      -4.004379      4.635315      2.954646
  H      -4.875706      3.093542      2.857981
  H      -5.621481      5.405384      4.752888
  H      -6.369215      5.081495      3.194244
  H      -7.775734      4.115224      5.032219
  H      -6.362362      3.212095      5.636002
  H     -11.413405      2.430871      4.606036
  H     -11.213294      0.446156      0.409825
  H      -9.277545     -0.009900     -1.151311
  H      -6.961741      0.538144     -0.404906
  H      -1.100935     -1.401475      4.802530
  H      -2.830772     -1.418663      4.486668
  H      -0.653756     -1.018337      2.530103
  H      -1.734592      0.390735      2.546735
  H      -3.713945     -1.168546      2.333611
  H      -2.574279     -2.538510      2.179927
  H      -5.073864      2.327065      0.715255
  H      -4.066681      2.091852     -3.802570
  H      -2.720933      0.430438     -5.155860
  H      -1.647931     -1.495591     -3.986795
  H      -6.577151      0.906556      5.782224
  H      -6.731126      1.433743      7.463518
  H      -5.458001     -1.281743      6.933171
  H      -6.476288     -0.791047      8.298463
  H      -8.444159     -0.653363      6.568059
  H      -7.823983     -2.290318      6.916064
  H     -11.381942     -1.588507      3.880626
  H      -9.281482     -2.986929     -0.003648
  H      -6.829171     -3.165935     -0.640536
  H      -5.103916     -2.511432      1.023727
  N      -4.785124      0.515809      3.851077
  H      -4.746977      0.662408      2.830712
  H      -5.405531     -0.285617      4.040032
98
Coordinates from ORCA-job orca E -6478.225817013770
  N      -3.683815      3.340060      4.573812
  Mo     -3.707655      1.452512      5.132968
  N      -4.763276      1.205283      6.750150
  C      -4.147113      1.420025      8.060513
  C      -3.217899      2.623539      7.961262
  N      -2.370652      2.475135      6.748979
  C      -1.938355      3.782795      6.194181
  C      -3.083466      4.381455      5.400689
  C      -1.201427      1.594136      6.993198
  C      -0.814268      0.956554      5.668624
  N      -2.032124      0.416853      5.065809
  H      -2.709744      5.203373      4.766521
  H      -3.834051      4.827207      6.081491
  H      -1.093856      3.591306      5.520767
  H      -1.594469      4.453471      6.999210
  H      -0.084533      0.148595      5.842489
  H      -0.320987      1.690045      5.003851
  H      -1.508181      0.801705      7.688753
  H      -0.376925      2.166635      7.450339
  H      -4.920750      1.619151      8.821046
  H      -3.596403      0.521361      8.392349
  H      -3.821352      3.532079      7.837790
  H      -2.590450      2.742801      8.860818
  C      -4.547531      3.876032      3.511119
  C      -5.825782      4.575980      3.998785
  C      -6.809883      3.644829      4.684190
  O      -7.092682      2.554419      3.762237
  C      -8.364503      2.239954      3.482837
  N      -9.342447      2.544162      4.311864
  C     -10.597967      2.165260      3.948212
  N     -10.967663      1.552634      2.843164
  C      -9.961846      1.264797      1.960095
  C     -10.253264      0.669167      0.710463
  C      -9.215514      0.419083     -0.159315
  C      -7.895279      0.742548      0.226745
  N      -7.576242      1.295028      1.387824
  C      -8.598392      1.560504      2.239572
  C      -1.879740     -0.839929      4.328677
  C      -1.643242     -0.639872      2.809402
  C      -2.657007     -1.454508      2.022698
  O      -2.520653     -1.260896      0.594527
  C      -3.157913     -0.225588      0.045568
  N      -3.898735      0.597634      0.771306
  C      -4.508948      1.623321      0.111550
  N      -4.453182      1.908570     -1.170240
  C      -3.692953      1.058394     -1.935879
  C      -3.569534      1.267096     -3.329576
  C      -2.803360      0.385386     -4.062772
  C      -2.168274     -0.695434     -3.403922
  N      -2.256196     -0.924207     -2.100974
  C      -3.006458     -0.056550     -1.378094
  C      -6.162133      0.782841      6.767950
  C      -6.369088     -0.679523      7.199560
  C      -7.584398     -1.269446      6.511890
  O      -7.205896     -1.457017      5.117888
  C      -8.180249     -1.648076      4.220955
  N      -9.448464     -1.541541      4.563274
  C     -10.372288     -1.789669      3.594500
  N     -10.155058     -2.187599      2.359438
  C      -8.841149     -2.309167      1.997078
  C      -8.496697     -2.749278      0.698574
  C      -7.163878     -2.826106      0.358746
  C      -6.186071     -2.451424      1.307231
  N      -6.463312     -2.049690      2.541211
  C      -7.775264     -1.996785      2.885776
  H      -3.953190      4.599581      2.925095
  H      -4.827771      3.058416      2.833443
  H      -5.584188      5.389901      4.702496
  H      -6.307523      5.050253      3.128220
  H      -7.746795      4.140231      4.963690
  H      -6.365512      3.205098      5.593622
  H     -11.382959      2.409990      4.671374
  H     -11.288651      0.425621      0.471475
  H      -9.395147     -0.028121     -1.138042
  H      -7.069878      0.539870     -0.459606
  H      -1.050278     -1.407599      4.779898
  H      -2.784264     -1.448205      4.476473
  H      -0.625928     -0.936916      2.516862
  H      -1.762927      0.426406      2.569338
  H      -3.679018     -1.202932      2.330998
  H      -2.489986     -2.530728      2.163243
  H      -5.130221      2.275723      0.730637
  H      -4.083913      2.116893     -3.782325
  H      -2.679603      0.507376     -5.139700
  H      -1.561382     -1.401376     -3.978748
  H      -6.567412      0.913735      5.756582
  H      -6.737376      1.452774      7.431064
  H      -5.479703     -1.270281      6.932911
  H      -6.498202     -0.760022      8.287411
  H      -8.460604     -0.609560      6.564476
  H      -7.865046     -2.249442      6.921842
  H     -11.413812     -1.640430      3.894270
  H      -9.299014     -3.009631      0.008611
  H      -6.847750     -3.161103     -0.629152
  H      -5.128782     -2.488649      1.032523
  N      -4.734773      0.502335      3.829002
  H      -4.651009      0.626410      2.810196
  H      -5.383205     -0.280721      3.997320
98
Coordinates from ORCA-job orca E -6478.227242782400
  N      -3.639101      3.310024      4.542174
  Mo     -3.690561      1.432041      5.132278
  N      -4.776711      1.219317      6.733512
  C      -4.185664      1.452947      8.052355
  C      -3.244819      2.646127      7.948983
  N      -2.375623      2.465520      6.757097
  C      -1.917124      3.758222      6.187851
  C      -3.039874      4.356658      5.363296
  C      -1.224332      1.574152      7.041687
  C      -0.813373      0.909139      5.739815
  N      -2.022275      0.377687      5.112141
  H      -2.644811      5.163632      4.722558
  H      -3.797336      4.822521      6.022717
  H      -1.061152      3.545566      5.535234
  H      -1.581242      4.439143      6.987728
  H      -0.102362      0.092565      5.949290
  H      -0.289145      1.622011      5.075741
  H      -1.558725      0.799001      7.743808
  H      -0.402337      2.142715      7.508059
  H      -4.973652      1.671596      8.792258
  H      -3.649001      0.555961      8.410454
  H      -3.838421      3.556359      7.793986
  H      -2.634636      2.778766      8.858434
  C      -4.482507      3.842277      3.460515
  C      -5.760150      4.561452      3.920716
  C      -6.762182      3.652075      4.606184
  O      -7.063393      2.565336      3.685503
  C      -8.342103      2.228868      3.468895
  N      -9.280949      2.512012      4.349911
  C     -10.547930      2.113560      4.050519
  N     -10.965390      1.500145      2.963214
  C     -10.002450      1.232692      2.027749
  C     -10.350096      0.635305      0.793324
  C      -9.355625      0.403186     -0.130391
  C      -8.021517      0.746990      0.187206
  N      -7.651158      1.303012      1.331722
  C      -8.630728      1.550176      2.236345
  C      -1.845866     -0.855036      4.338230
  C      -1.615327     -0.613711      2.824422
  C      -2.582041     -1.463259      2.014142
  O      -2.442517     -1.235594      0.591393
  C      -3.125640     -0.223644      0.053907
  N      -3.915197      0.548300      0.785604
  C      -4.575576      1.551007      0.137773
  N      -4.526225      1.858329     -1.139152
  C      -3.714998      1.062245     -1.911237
  C      -3.592951      1.299264     -3.300474
  C      -2.774689      0.471853     -4.040999
  C      -2.086474     -0.583534     -3.393910
  N      -2.171285     -0.837464     -2.095470
  C      -2.972910     -0.023109     -1.365331
  C      -6.180199      0.813505      6.732240
  C      -6.411673     -0.637512      7.188806
  C      -7.628766     -1.221994      6.501337
  O      -7.240563     -1.428168      5.112961
  C      -8.208980     -1.642075      4.215350
  N      -9.479640     -1.555854      4.554446
  C     -10.397169     -1.823607      3.584834
  N     -10.170186     -2.219005      2.350148
  C      -8.853097     -2.317759      1.991225
  C      -8.498374     -2.749064      0.691907
  C      -7.163104     -2.806301      0.356165
  C      -6.193690     -2.422230      1.310231
  N      -6.480114     -2.025017      2.543749
  C      -7.793987     -1.989151      2.883026
  H      -3.873623      4.553137      2.873589
  H      -4.760881      3.019594      2.788870
  H      -5.517027      5.381154      4.617151
  H      -6.226355      5.029326      3.038406
  H      -7.691466      4.165325      4.878699
  H      -6.330022      3.212149      5.521039
  H     -11.298252      2.341890      4.813948
  H     -11.392870      0.375780      0.608407
  H      -9.579988     -0.044818     -1.099605
  H      -7.228944      0.559124     -0.541655
  H      -1.002867     -1.415736      4.772688
  H      -2.737216     -1.486245      4.471330
  H      -0.583402     -0.853449      2.530055
  H      -1.785427      0.450250      2.603602
  H      -3.618359     -1.270053      2.318447
  H      -2.363762     -2.532601      2.136493
  H      -5.235865      2.157515      0.763650
  H      -4.149322      2.127274     -3.744229
  H      -2.650175      0.617297     -5.114903
  H      -1.437774     -1.246479     -3.974584
  H      -6.565563      0.929521      5.711271
  H      -6.759053      1.503341      7.371865
  H      -5.528247     -1.245263      6.940305
  H      -6.552100     -0.696337      8.277214
  H      -8.497167     -0.550651      6.539907
  H      -7.925550     -2.192752      6.922175
  H     -11.441923     -1.692294      3.883019
  H      -9.295092     -3.019193     -0.002333
  H      -6.839343     -3.134240     -0.632094
  H      -5.134768     -2.450632      1.041041
  N      -4.690321      0.481148      3.807263
  H      -4.542360      0.578943      2.789655
  H      -5.361929     -0.285890      3.956365
98
Coordinates from ORCA-job orca E -6478.228603666154
  N      -3.632985      3.293198      4.525735
  Mo     -3.677020      1.425354      5.125185
  N      -4.782534      1.212752      6.717816
  C      -4.208412      1.455376      8.042677
  C      -3.266177      2.643787      7.946522
  N      -2.379886      2.458106      6.769514
  C      -1.923192      3.748617      6.193153
  C      -3.036871      4.338634      5.355647
  C      -1.235493      1.564905      7.073002
  C      -0.804002      0.892029      5.788673
  N      -2.003346      0.369416      5.140947
  H      -2.635764      5.144534      4.715657
  H      -3.805174      4.802798      6.002486
  H      -1.055598      3.534760      5.553401
  H      -1.598428      4.441080      6.988263
  H      -0.102403      0.072414      6.018671
  H      -0.262824      1.596500      5.129859
  H      -1.590921      0.803651      7.779738
  H      -0.413999      2.127356      7.547641
  H      -5.010942      1.678987      8.764283
  H      -3.678463      0.559621      8.413212
  H      -3.858551      3.553162      7.777139
  H      -2.671992      2.780454      8.865528
  C      -4.468756      3.836173      3.439559
  C      -5.748553      4.557386      3.891691
  C      -6.759760      3.648470      4.554942
  O      -7.086390      2.604409      3.600252
  C      -8.364815      2.239105      3.463816
  N      -9.245674      2.475137      4.418980
  C     -10.521110      2.052044      4.198776
  N     -11.001964      1.457614      3.126635
  C     -10.102062      1.236364      2.118303
  C     -10.525497      0.655474      0.899201
  C      -9.594068      0.464035     -0.098546
  C      -8.245797      0.836157      0.127999
  N      -7.807816      1.379299      1.256651
  C      -8.726734      1.583025      2.234559
  C      -1.804107     -0.853072      4.349009
  C      -1.572210     -0.600636      2.838354
  C      -2.471558     -1.499666      1.996178
  O      -2.319357     -1.228731      0.578233
  C      -3.039114     -0.248563      0.022424
  N      -3.895087      0.479886      0.724471
  C      -4.606856      1.432948      0.053746
  N      -4.544871      1.733403     -1.225225
  C      -3.659368      0.991452     -1.963363
  C      -3.513176      1.230251     -3.349839
  C      -2.622079      0.458062     -4.062787
  C      -1.884909     -0.546618     -3.391602
  N      -1.989701     -0.801452     -2.094915
  C      -2.862369     -0.040422     -1.390957
  C      -6.183830      0.811974      6.708201
  C      -6.424401     -0.630263      7.190022
  C      -7.644768     -1.218101      6.521326
  O      -7.261846     -1.424784      5.131316
  C      -8.233230     -1.640510      4.237726
  N      -9.502466     -1.584026      4.583391
  C     -10.420142     -1.853211      3.616124
  N     -10.190028     -2.222493      2.370551
  C      -8.872777     -2.284257      2.005815
  C      -8.513108     -2.677150      0.692792
  C      -7.176951     -2.704519      0.351982
  C      -6.212349     -2.325055      1.315347
  N      -6.501733     -1.958829      2.556928
  C      -7.814022     -1.953858      2.899021
  H      -3.852365      4.547743      2.860519
  H      -4.739115      3.019445      2.762084
  H      -5.499949      5.367614      4.595347
  H      -6.207959      5.029774      3.009101
  H      -7.680247      4.172704      4.840970
  H      -6.339016      3.174671      5.452651
  H     -11.222955      2.238452      5.015646
  H     -11.573897      0.375992      0.787053
  H      -9.878079      0.023992     -1.055430
  H      -7.496605      0.681024     -0.656507
  H      -0.946034     -1.394141      4.778158
  H      -2.682295     -1.504141      4.474913
  H      -0.523099     -0.774863      2.557587
  H      -1.799086      0.452655      2.614746
  H      -3.524287     -1.382995      2.288680
  H      -2.190511     -2.557350      2.098236
  H      -5.323760      1.987958      0.665563
  H      -4.109703      2.017011     -3.814012
  H      -2.477703      0.607717     -5.133530
  H      -1.177934     -1.166397     -3.950542
  H      -6.560144      0.911919      5.682197
  H      -6.765323      1.516435      7.331784
  H      -5.546009     -1.247581      6.943451
  H      -6.562238     -0.674219      8.281936
  H      -8.514079     -0.547046      6.562710
  H      -7.938396     -2.187556      6.949408
  H     -11.463238     -1.749141      3.924298
  H      -9.303275     -2.944228     -0.013417
  H      -6.854013     -3.006420     -0.646194
  H      -5.154251     -2.338931      1.042952
  N      -4.650317      0.489184      3.758808
  H      -4.456349      0.608107      2.740696
  H      -5.334088     -0.275024      3.863544
98
Coordinates from ORCA-job orca E -6478.229973531879
  N      -3.574503      3.254599      4.480706
  Mo     -3.661271      1.398866      5.121021
  N      -4.801237      1.236351      6.692380
  C      -4.257052      1.502971      8.026102
  C      -3.294169      2.674885      7.923726
  N      -2.385175      2.445605      6.772047
  C      -1.890651      3.712545      6.175759
  C      -2.974233      4.305886      5.300270
  C      -1.264242      1.539130      7.121679
  C      -0.812617      0.834596      5.859971
  N      -2.002828      0.320418      5.188286
  H      -2.542591      5.088908      4.652042
  H      -3.745337      4.801831      5.919884
  H      -1.014528      3.466604      5.560175
  H      -1.568985      4.416627      6.961723
  H      -0.132695      0.006806      6.123013
  H      -0.240493      1.517905      5.203961
  H      -1.647648      0.796457      7.833620
  H      -0.445742      2.098149      7.605598
  H      -5.073317      1.755958      8.722363
  H      -3.750790      0.608392      8.431143
  H      -3.868255      3.588394      7.718008
  H      -2.718512      2.826117      8.852412
  C      -4.380999      3.792967      3.372468
  C      -5.655492      4.541737      3.791155
  C      -6.691341      3.659563      4.455397
  O      -7.035617      2.615519      3.504280
  C      -8.309134      2.213497      3.430674
  N      -9.149358      2.421931      4.428376
  C     -10.424029      1.972067      4.264812
  N     -10.940834      1.375656      3.210767
  C     -10.083066      1.179638      2.161068
  C     -10.546759      0.596162      0.958398
  C      -9.656338      0.425665     -0.079195
  C      -8.308042      0.820344      0.091516
  N      -7.833354      1.370554      1.200618
  C      -8.711990      1.553867      2.217854
  C      -1.787753     -0.879656      4.368837
  C      -1.556806     -0.582305      2.867225
  C      -2.409489     -1.499616      2.000528
  O      -2.263269     -1.190241      0.592200
  C      -3.035086     -0.237299      0.064329
  N      -3.928377      0.421048      0.789029
  C      -4.701885      1.344569      0.146230
  N      -4.665695      1.678479     -1.124944
  C      -3.737149      1.013519     -1.885936
  C      -3.612232      1.296528     -3.266264
  C      -2.676337      0.600698     -4.001503
  C      -1.873604     -0.371890     -3.358456
  N      -1.957295     -0.666374     -2.068672
  C      -2.874425      0.019403     -1.343260
  C      -6.209185      0.856620      6.657811
  C      -6.480645     -0.566577      7.174869
  C      -7.700605     -1.152810      6.500841
  O      -7.304457     -1.387654      5.119723
  C      -8.267052     -1.628286      4.224126
  N      -9.538107     -1.592857      4.565643
  C     -10.445941     -1.889057      3.597329
  N     -10.204335     -2.262049      2.356667
  C      -8.885916     -2.301000      1.995275
  C      -8.514954     -2.693773      0.686550
  C      -7.178304     -2.699725      0.350210
  C      -6.224587     -2.301585      1.313545
  N      -6.524984     -1.932608      2.551811
  C      -7.838239     -1.946101      2.889394
  H      -3.743015      4.485019      2.793364
  H      -4.654067      2.969474      2.702826
  H      -5.406426      5.359152      4.486522
  H      -6.092748      5.008496      2.894590
  H      -7.601296      4.205571      4.733020
  H      -6.284680      3.186204      5.362552
  H     -11.090633      2.137219      5.116379
  H     -11.592420      0.296548      0.890171
  H      -9.972532     -0.016367     -1.024732
  H      -7.591744      0.679669     -0.724453
  H      -0.924962     -1.422889      4.786377
  H      -2.659663     -1.542941      4.476349
  H      -0.499729     -0.703578      2.589188
  H      -1.827468      0.465125      2.665199
  H      -3.467782     -1.438712      2.289018
  H      -2.080597     -2.544595      2.080369
  H      -5.452653      1.835733      0.773176
  H      -4.259667      2.055632     -3.708235
  H      -2.546157      0.786390     -5.068415
  H      -1.130387     -0.930724     -3.934934
  H      -6.557860      0.931248      5.619492
  H      -6.796478      1.587334      7.245061
  H      -5.609091     -1.205099      6.959334
  H      -6.634436     -0.577190      8.264924
  H      -8.562881     -0.471033      6.519583
  H      -8.010524     -2.110285      6.943423
  H     -11.492130     -1.803713      3.901091
  H      -9.297571     -2.978931     -0.018263
  H      -6.845655     -3.000264     -0.644495
  H      -5.165654     -2.302022      1.046040
  N      -4.607075      0.457226      3.743931
  H      -4.356590      0.542469      2.735085
  H      -5.312201     -0.290426      3.834497
98
Coordinates from ORCA-job orca E -6478.231090640011
  N      -3.548448      3.220682      4.450432
  Mo     -3.665264      1.377337      5.124527
  N      -4.819418      1.259469      6.686509
  C      -4.290056      1.545220      8.022959
  C      -3.306042      2.699722      7.908629
  N      -2.389200      2.432077      6.772210
  C      -1.866420      3.675834      6.153944
  C      -2.930996      4.273813      5.257450
  C      -1.288907      1.513642      7.152984
  C      -0.833022      0.781510      5.907393
  N      -2.019841      0.279361      5.220032
  H      -2.476594      5.035574      4.599335
  H      -3.694714      4.799625      5.860714
  H      -0.991484      3.400677      5.549223
  H      -1.536712      4.389936      6.927440
  H      -0.174437     -0.054848      6.193039
  H      -0.235091      1.445280      5.253401
  H      -1.691765      0.787417      7.871468
  H      -0.468073      2.067930      7.639151
  H      -5.111117      1.826530      8.702657
  H      -3.805993      0.650633      8.454689
  H      -3.862905      3.618713      7.679424
  H      -2.738231      2.860256      8.840724
  C      -4.334923      3.759141      3.329821
  C      -5.598286      4.537613      3.729830
  C      -6.660402      3.678320      4.391950
  O      -7.027546      2.643200      3.438608
  C      -8.291216      2.205089      3.422767
  N      -9.092172      2.387655      4.456277
  C     -10.362464      1.911245      4.342245
  N     -10.910822      1.312194      3.306327
  C     -10.093492      1.138198      2.221818
  C     -10.592082      0.547102      1.036216
  C      -9.740375      0.395217     -0.034773
  C      -8.394464      0.815523      0.084940
  N      -7.889238      1.375138      1.174669
  C      -8.729975      1.540069      2.225758
  C      -1.788203     -0.894569      4.367241
  C      -1.529412     -0.552535      2.879981
  C      -2.316881     -1.489052      1.977111
  O      -2.157637     -1.152139      0.578168
  C      -2.970086     -0.230468      0.060088
  N      -3.896938      0.370218      0.791173
  C      -4.722285      1.255088      0.159701
  N      -4.701195      1.606202     -1.106784
  C      -3.730984      1.010069     -1.872417
  C      -3.615577      1.321957     -3.246954
  C      -2.636824      0.693929     -3.987676
  C      -1.782032     -0.239947     -3.355699
  N      -1.855639     -0.559990     -2.071426
  C      -2.814683      0.059356     -1.341314
  C      -6.232154      0.893402      6.635438
  C      -6.525704     -0.516007      7.175605
  C      -7.744378     -1.101704      6.493536
  O      -7.342432     -1.352502      5.115876
  C      -8.302778     -1.622930      4.225124
  N      -9.571726     -1.619482      4.576191
  C     -10.479097     -1.943165      3.615844
  N     -10.239331     -2.315683      2.375097
  C      -8.922356     -2.319880      2.001980
  C      -8.551709     -2.702350      0.689880
  C      -7.219133     -2.668779      0.340699
  C      -6.268297     -2.241658      1.293283
  N      -6.568637     -1.880768      2.535064
  C      -7.877626     -1.933355      2.886607
  H      -3.677823      4.430586      2.747665
  H      -4.619546      2.932200      2.667998
  H      -5.341639      5.356682      4.419795
  H      -6.017787      5.006060      2.825704
  H      -7.557991      4.246082      4.666467
  H      -6.267414      3.196799      5.302701
  H     -10.995081      2.056021      5.222669
  H     -11.633241      0.223826      1.008844
  H     -10.083953     -0.053875     -0.967603
  H      -7.707102      0.688859     -0.756923
  H      -0.928946     -1.445852      4.783116
  H      -2.658155     -1.564622      4.441585
  H      -0.461797     -0.620080      2.627440
  H      -1.839751      0.485358      2.690885
  H      -3.382021     -1.478839      2.240849
  H      -1.944166     -2.518288      2.047686
  H      -5.508539      1.687176      0.788346
  H      -4.303844      2.048724     -3.680596
  H      -2.511985      0.903883     -5.050402
  H      -1.004182     -0.744643     -3.936682
  H      -6.560398      0.945413      5.589058
  H      -6.823732      1.644210      7.192747
  H      -5.658893     -1.168382      6.982378
  H      -6.691223     -0.505015      8.263599
  H      -8.602950     -0.414316      6.496540
  H      -8.063791     -2.052817      6.944229
  H     -11.524248     -1.882636      3.928929
  H      -9.332587     -3.009134     -0.008513
  H      -6.887518     -2.957753     -0.658086
  H      -5.212745     -2.203361      1.012068
  N      -4.611789      0.425520      3.759424
  H      -4.338463      0.475862      2.753099
  H      -5.337487     -0.302694      3.854022
98
Coordinates from ORCA-job orca E -6478.232077140898
  N      -3.534391      3.183355      4.422254
  Mo     -3.667086      1.352180      5.129565
  N      -4.822614      1.262639      6.693158
  C      -4.298903      1.571421      8.026229
  C      -3.304933      2.715747      7.894191
  N      -2.386630      2.419255      6.765253
  C      -1.849295      3.644776      6.124641
  C      -2.903176      4.240607      5.214246
  C      -1.296190      1.497437      7.166839
  C      -0.839720      0.741064      5.935764
  N      -2.026163      0.246575      5.243510
  H      -2.435686      4.984540      4.545939
  H      -3.661956      4.786729      5.806147
  H      -0.977025      3.347428      5.527937
  H      -1.512570      4.369312      6.885341
  H      -0.194788     -0.100621      6.237205
  H      -0.226246      1.387576      5.278923
  H      -1.708311      0.785382      7.894434
  H      -0.474745      2.052510      7.650723
  H      -5.120902      1.872350      8.696675
  H      -3.825074      0.681402      8.478482
  H      -3.852441      3.635818      7.648665
  H      -2.737767      2.887370      8.824790
  C      -4.310286      3.722481      3.294621
  C      -5.566584      4.521474      3.678021
  C      -6.661187      3.689951      4.320759
  O      -7.047031      2.680310      3.347323
  C      -8.299896      2.214655      3.362693
  N      -9.080243      2.371281      4.414305
  C     -10.346498      1.879203      4.317479
  N     -10.908225      1.291899      3.282497
  C     -10.109694      1.139044      2.181510
  C     -10.619013      0.552404      0.998142
  C      -9.780809      0.416506     -0.085241
  C      -8.439832      0.852099      0.017955
  N      -7.925373      1.410521      1.103661
  C      -8.751799      1.556970      2.167715
  C      -1.793095     -0.915531      4.375595
  C      -1.506763     -0.545351      2.899918
  C      -2.235845     -1.492634      1.962724
  O      -2.073315     -1.115615      0.574778
  C      -2.924756     -0.223697      0.068958
  N      -3.880980      0.320772      0.806927
  C      -4.760113      1.160243      0.183729
  N      -4.755666      1.524043     -1.079386
  C      -3.746511      0.999870     -1.848498
  C      -3.643006      1.338432     -3.217966
  C      -2.623985      0.781293     -3.962463
  C      -1.716722     -0.108895     -3.339373
  N      -1.778621     -0.452523     -2.060734
  C      -2.777636      0.097197     -1.326817
  C      -6.234030      0.894325      6.637719
  C      -6.525997     -0.502049      7.211236
  C      -7.746902     -1.105331      6.545807
  O      -7.354800     -1.366533      5.167113
  C      -8.318331     -1.650538      4.285941
  N      -9.582750     -1.680599      4.651697
  C     -10.493994     -2.010598      3.695979
  N     -10.262014     -2.360933      2.447497
  C      -8.950131     -2.327348      2.057639
  C      -8.586958     -2.671569      0.733778
  C      -7.260278     -2.595694      0.368388
  C      -6.307497     -2.161835      1.316483
  N      -6.601848     -1.834180      2.569106
  C      -7.903897     -1.930173      2.936685
  H      -3.639645      4.382389      2.715333
  H      -4.600781      2.894354      2.634916
  H      -5.309848      5.340069      4.367803
  H      -5.961240      4.990819      2.763177
  H      -7.543130      4.286050      4.587114
  H      -6.300157      3.184622      5.232331
  H     -10.962019      2.002380      5.213015
  H     -11.655810      0.216407      0.982493
  H     -10.131360     -0.033930     -1.014865
  H      -7.764085      0.740197     -0.833842
  H      -0.944689     -1.482530      4.792653
  H      -2.671085     -1.576772      4.425935
  H      -0.430582     -0.570616      2.677353
  H      -1.846256      0.483906      2.715702
  H      -3.305567     -1.533547      2.207229
  H      -1.819182     -2.505698      2.013979
  H      -5.576502      1.537277      0.812711
  H      -4.371886      2.029283     -3.644514
  H      -2.506425      1.014162     -5.021339
  H      -0.906010     -0.556724     -3.923201
  H      -6.549970      0.913626      5.587181
  H      -6.836701      1.656569      7.165074
  H      -5.659482     -1.156987      7.030577
  H      -6.688246     -0.466199      8.297910
  H      -8.610502     -0.425087      6.547256
  H      -8.054162     -2.053387      7.009101
  H     -11.537744     -1.973113      4.020020
  H      -9.367751     -2.980263      0.037085
  H      -6.936097     -2.852916     -0.640899
  H      -5.258464     -2.080807      1.020138
  N      -4.619039      0.391973      3.774117
  H      -4.351121      0.423801      2.767642
  H      -5.351649     -0.331203      3.871245
98
Coordinates from ORCA-job orca E -6478.232897476566
  N      -3.528940      3.160925      4.406302
  Mo     -3.667456      1.338100      5.128545
  N      -4.836412      1.264045      6.686495
  C      -4.327189      1.584708      8.020933
  C      -3.324802      2.721056      7.886988
  N      -2.398843      2.409024      6.767860
  C      -1.849793      3.623626      6.118022
  C      -2.893051      4.218282      5.195228
  C      -1.317208      1.486548      7.189176
  C      -0.848160      0.714087      5.973503
  N      -2.028383      0.228205      5.267192
  H      -2.414106      4.952781      4.524581
  H      -3.652125      4.774159      5.778006
  H      -0.976683      3.312969      5.529235
  H      -1.512101      4.354000      6.872950
  H      -0.219157     -0.133249      6.294087
  H      -0.214322      1.345378      5.320902
  H      -1.742227      0.783484      7.918376
  H      -0.499217      2.041774      7.678603
  H      -5.154292      1.900011      8.678845
  H      -3.865757      0.696685      8.489739
  H      -3.864294      3.642883      7.631213
  H      -2.763476      2.896279      8.820554
  C      -4.293651      3.701098      3.271959
  C      -5.539417      4.516299      3.652713
  C      -6.644823      3.703267      4.289306
  O      -7.055317      2.725093      3.296859
  C      -8.291833      2.222343      3.366909
  N      -9.024236      2.345447      4.457445
  C     -10.284493      1.826371      4.411557
  N     -10.883315      1.243879      3.394425
  C     -10.133163      1.119240      2.255991
  C     -10.683383      0.533745      1.089970
  C      -9.889464      0.422025     -0.030671
  C      -8.553568      0.883072      0.017588
  N      -8.002841      1.443499      1.085351
  C      -8.784285      1.565796      2.186306
  C      -1.780743     -0.911212      4.375273
  C      -1.483266     -0.509602      2.911519
  C      -2.151201     -1.479018      1.950766
  O      -1.981000     -1.077012      0.569402
  C      -2.863047     -0.220212      0.050895
  N      -3.848341      0.288262      0.774883
  C      -4.761407      1.080626      0.136159
  N      -4.759299      1.435041     -1.129969
  C      -3.717650      0.957137     -1.882883
  C      -3.613890      1.294417     -3.252857
  C      -2.561460      0.783535     -3.981496
  C      -1.620218     -0.059220     -3.342171
  N      -1.681229     -0.400147     -2.062828
  C      -2.713489      0.103978     -1.344047
  C      -6.248026      0.900171      6.619734
  C      -6.557607     -0.486872      7.207497
  C      -7.781786     -1.081881      6.543621
  O      -7.386372     -1.344318      5.166964
  C      -8.346285     -1.644542      4.287982
  N      -9.608998     -1.706630      4.657717
  C     -10.516460     -2.049419      3.702396
  N     -10.282392     -2.386644      2.449792
  C      -8.971010     -2.320401      2.056208
  C      -8.602240     -2.644021      0.729687
  C      -7.277735     -2.528926      0.362239
  C      -6.331794     -2.075960      1.310675
  N      -6.631945     -1.769551      2.566636
  C      -7.930507     -1.904519      2.935642
  H      -3.613071      4.351636      2.694501
  H      -4.589846      2.873582      2.615669
  H      -5.274125      5.331999      4.342324
  H      -5.926355      4.988172      2.737120
  H      -7.511019      4.318786      4.566216
  H      -6.296365      3.177840      5.190236
  H     -10.859235      1.922355      5.337294
  H     -11.713340      0.179581      1.114713
  H     -10.271185     -0.028561     -0.947855
  H      -7.910357      0.790070     -0.862304
  H      -0.934339     -1.486115      4.784804
  H      -2.658721     -1.572898      4.403069
  H      -0.401899     -0.479658      2.711990
  H      -1.869890      0.504507      2.731845
  H      -3.224871     -1.565924      2.174344
  H      -1.692570     -2.476211      1.998230
  H      -5.597288      1.429311      0.752933
  H      -4.369749      1.947775     -3.692103
  H      -2.442696      1.017146     -5.040309
  H      -0.782214     -0.469901     -3.913063
  H      -6.549916      0.904052      5.565659
  H      -6.855823      1.670763      7.127341
  H      -5.697576     -1.152202      7.036265
  H      -6.725008     -0.438560      8.292744
  H      -8.638938     -0.394242      6.542339
  H      -8.096403     -2.026794      7.006442
  H     -11.559632     -2.035631      4.030185
  H      -9.375686     -2.965361      0.031019
  H      -6.952047     -2.767227     -0.650881
  H      -5.287223     -1.954259      1.012569
  N      -4.600571      0.373842      3.760545
  H      -4.332308      0.406146      2.755539
  H      -5.335264     -0.347709      3.843347
98
Coordinates from ORCA-job orca E -6478.233588669252
  N      -3.514625      3.133883      4.387236
  Mo     -3.679887      1.323344      5.129651
  N      -4.855483      1.281558      6.684381
  C      -4.352518      1.613768      8.017752
  C      -3.326788      2.728838      7.875082
  N      -2.402925      2.386541      6.763599
  C      -1.828681      3.580891      6.099188
  C      -2.858191      4.186251      5.167845
  C      -1.337527      1.451752      7.200246
  C      -0.872932      0.660160      5.993294
  N      -2.056120      0.194928      5.281142
  H      -2.360917      4.902648      4.490515
  H      -3.604932      4.765991      5.742022
  H      -0.963488      3.244471      5.512721
  H      -1.475137      4.314019      6.844130
  H      -0.266173     -0.198664      6.325636
  H      -0.219042      1.272846      5.342261
  H      -1.775675      0.760740      7.933174
  H      -0.514242      1.999630      7.688713
  H      -5.177978      1.956106      8.663965
  H      -3.913366      0.724930      8.506058
  H      -3.847143      3.658903      7.608606
  H      -2.765476      2.903312      8.808689
  C      -4.260190      3.677327      3.243496
  C      -5.490893      4.519134      3.609460
  C      -6.621845      3.724237      4.230457
  O      -7.050875      2.770239      3.222739
  C      -8.274462      2.244076      3.327404
  N      -8.982006      2.366948      4.434819
  C     -10.237258      1.834615      4.421064
  N     -10.852798      1.237618      3.422753
  C     -10.125854      1.106836      2.269696
  C     -10.693721      0.499972      1.123222
  C      -9.919946      0.375811     -0.009972
  C      -8.586922      0.845822      0.006529
  N      -8.021105      1.428750      1.054292
  C      -8.782986      1.564773      2.166797
  C      -1.821506     -0.929733      4.369707
  C      -1.505429     -0.499983      2.918922
  C      -2.148480     -1.459126      1.931707
  O      -1.969686     -1.027369      0.560801
  C      -2.862312     -0.179465      0.046079
  N      -3.859525      0.306502      0.768489
  C      -4.777447      1.091619      0.129966
  N      -4.769525      1.458135     -1.132722
  C      -3.714653      1.007091     -1.882029
  C      -3.602894      1.362304     -3.247202
  C      -2.535844      0.878099     -3.971777
  C      -1.588524      0.044228     -3.332939
  N      -1.656780     -0.312608     -2.057923
  C      -2.703570      0.164666     -1.343496
  C      -6.268487      0.923483      6.613059
  C      -6.586455     -0.451814      7.226969
  C      -7.806950     -1.056880      6.561975
  O      -7.399558     -1.331638      5.191514
  C      -8.352216     -1.655505      4.312623
  N      -9.614345     -1.732864      4.682549
  C     -10.514676     -2.097021      3.729625
  N     -10.275102     -2.444524      2.482032
  C      -8.963802     -2.365203      2.088665
  C      -8.588900     -2.698648      0.767674
  C      -7.266280     -2.564392      0.400869
  C      -6.328212     -2.082737      1.342508
  N      -6.634974     -1.769818      2.594939
  C      -7.931526     -1.923689      2.964115
  H      -3.563196      4.309300      2.664528
  H      -4.568333      2.848520      2.594052
  H      -5.216338      5.329740      4.302279
  H      -5.857744      4.999897      2.689167
  H      -7.472099      4.361418      4.507896
  H      -6.294907      3.179520      5.129585
  H     -10.790403      1.929171      5.361081
  H     -11.720044      0.137213      1.171589
  H     -10.314969     -0.092058     -0.912765
  H      -7.957060      0.740175     -0.880820
  H      -0.992099     -1.535477      4.770858
  H      -2.715696     -1.569598      4.374990
  H      -0.421659     -0.447978      2.739250
  H      -1.908006      0.510071      2.749544
  H      -3.222843     -1.561990      2.140980
  H      -1.677945     -2.450979      1.964485
  H      -5.623230      1.426957      0.740479
  H      -4.364062      2.007871     -3.685913
  H      -2.410471      1.125963     -5.026721
  H      -0.738606     -0.345152     -3.900047
  H      -6.560030      0.903346      5.555841
  H      -6.880050      1.706511      7.097138
  H      -5.727304     -1.123448      7.073192
  H      -6.759828     -0.382174      8.310600
  H      -8.665089     -0.369454      6.545583
  H      -8.123013     -1.998148      7.033417
  H     -11.556296     -2.100011      4.057962
  H      -9.357574     -3.040988      0.073040
  H      -6.936402     -2.808173     -0.608707
  H      -5.286093     -1.938592      1.046357
  N      -4.613462      0.359134      3.761206
  H      -4.350054      0.387376      2.756780
  H      -5.354038     -0.357767      3.842981
98
Coordinates from ORCA-job orca E -6478.234168069976
  N      -3.490955      3.107529      4.369139
  Mo     -3.692080      1.309553      5.132321
  N      -4.877097      1.301419      6.680748
  C      -4.380183      1.648108      8.011848
  C      -3.333427      2.740624      7.859710
  N      -2.409811      2.362547      6.760105
  C      -1.804677      3.537264      6.084813
  C      -2.816623      4.154654      5.141523
  C      -1.369938      1.410347      7.219390
  C      -0.905534      0.597405      6.027615
  N      -2.087595      0.154710      5.299285
  H      -2.300440      4.852165      4.458052
  H      -3.554161      4.756702      5.704283
  H      -0.944147      3.173809      5.506843
  H      -1.437633      4.270721      6.822880
  H      -0.328061     -0.274565      6.380026
  H      -0.223625      1.184206      5.380947
  H      -1.833577      0.737949      7.953597
  H      -0.541672      1.945701      7.712925
  H      -5.205595      2.016174      8.643337
  H      -3.960694      0.760760      8.519595
  H      -3.832781      3.676561      7.573994
  H      -2.774572      2.918279      8.793945
  C      -4.217944      3.651507      3.211361
  C      -5.438992      4.515610      3.554049
  C      -6.593929      3.741241      4.157405
  O      -7.042433      2.808866      3.137876
  C      -8.250669      2.256635      3.276918
  N      -8.927601      2.366891      4.404228
  C     -10.173309      1.811218      4.427835
  N     -10.807084      1.200927      3.450302
  C     -10.110268      1.080042      2.278300
  C     -10.700176      0.458630      1.152019
  C      -9.956280      0.344725     -0.003046
  C      -8.629989      0.836263     -0.026080
  N      -8.045455      1.432246      1.004082
  C      -8.779066      1.561775      2.134795
  C      -1.850765     -0.948266      4.358772
  C      -1.516939     -0.487448      2.921954
  C      -2.104002     -1.453434      1.903975
  O      -1.926111     -0.983807      0.545405
  C      -2.853025     -0.168168      0.038785
  N      -3.880854      0.253770      0.760626
  C      -4.821395      1.018466      0.131816
  N      -4.818475      1.413747     -1.122337
  C      -3.738319      1.023011     -1.871416
  C      -3.629389      1.411977     -3.227469
  C      -2.533880      0.991739     -3.950981
  C      -1.555972      0.187267     -3.320144
  N      -1.620616     -0.200181     -2.053851
  C      -2.695677      0.213763     -1.340747
  C      -6.291312      0.953158      6.604579
  C      -6.621015     -0.406989      7.248827
  C      -7.842501     -1.022496      6.594679
  O      -7.427721     -1.315147      5.229641
  C      -8.371426     -1.663194      4.350722
  N      -9.633675     -1.760975      4.714453
  C     -10.521615     -2.143456      3.757707
  N     -10.268592     -2.485747      2.510718
  C      -8.957132     -2.386060      2.125589
  C      -8.569275     -2.711782      0.805464
  C      -7.247474     -2.553986      0.446172
  C      -6.323018     -2.059539      1.394739
  N      -6.641919     -1.755565      2.646352
  C      -7.937630     -1.929811      3.007169
  H      -3.505718      4.265545      2.630409
  H      -4.534123      2.821292      2.567418
  H      -5.158348      5.322860      4.249119
  H      -5.783810      5.001508      2.626012
  H      -7.429322      4.398322      4.433558
  H      -6.290027      3.181152      5.055920
  H     -10.700460      1.897149      5.381543
  H     -11.719641      0.076825      1.230754
  H     -10.369970     -0.130850     -0.892869
  H      -8.020789      0.736654     -0.929761
  H      -1.032791     -1.574159      4.754577
  H      -2.752403     -1.578249      4.332987
  H      -0.432481     -0.391467      2.768452
  H      -1.953798      0.509691      2.756725
  H      -3.174458     -1.609319      2.094512
  H      -1.591085     -2.423152      1.922412
  H      -5.685620      1.308424      0.743224
  H      -4.414411      2.032793     -3.660287
  H      -2.409631      1.267517     -4.998923
  H      -0.682975     -0.150848     -3.886600
  H      -6.574783      0.912510      5.545485
  H      -6.901578      1.751030      7.067550
  H      -5.765162     -1.087144      7.111980
  H      -6.796902     -0.310869      8.331478
  H      -8.701206     -0.335488      6.567199
  H      -8.159604     -1.957104      7.080474
  H     -11.564514     -2.167241      4.080804
  H      -9.329298     -3.066180      0.105820
  H      -6.907819     -2.790298     -0.562396
  H      -5.280202     -1.899868      1.109398
  N      -4.616043      0.356413      3.751670
  H      -4.339996      0.388694      2.747632
  H      -5.359942     -0.359882      3.820805
98
Coordinates from ORCA-job orca E -6478.234777798135
  N      -3.483928      3.089646      4.356521
  Mo     -3.710167      1.302610      5.135336
  N      -4.894158      1.320378      6.684156
  C      -4.394753      1.678060      8.010967
  C      -3.330107      2.750854      7.846190
  N      -2.413881      2.344302      6.750287
  C      -1.785687      3.501846      6.063353
  C      -2.786797      4.132038      5.114486
  C      -1.392159      1.377152      7.221664
  C      -0.936008      0.548129      6.037486
  N      -2.121571      0.126957      5.302163
  H      -2.256150      4.809144      4.421255
  H      -3.509366      4.758267      5.670129
  H      -0.935514      3.113341      5.485631
  H      -1.400014      4.232940      6.794142
  H      -0.382573     -0.335365      6.400536
  H      -0.234395      1.113271      5.392622
  H      -1.871682      0.718762      7.958086
  H      -0.556903      1.902022      7.715028
  H      -5.215791      2.069582      8.634322
  H      -3.990914      0.792349      8.534300
  H      -3.812326      3.692290      7.549074
  H      -2.767395      2.929294      8.778066
  C      -4.199725      3.623631      3.187065
  C      -5.410953      4.508756      3.512030
  C      -6.579536      3.754322      4.114887
  O      -7.047789      2.829069      3.099880
  C      -8.249765      2.268460      3.262080
  N      -8.915742      2.392931      4.394963
  C     -10.160154      1.834678      4.439965
  N     -10.802873      1.210841      3.476751
  C     -10.115938      1.072897      2.299625
  C     -10.715101      0.435355      1.188125
  C      -9.980390      0.300588      0.028831
  C      -8.653361      0.789419     -0.013906
  N      -8.061617      1.403575      1.001267
  C      -8.786723      1.552637      2.136034
  C      -1.893265     -0.962409      4.343329
  C      -1.534278     -0.482946      2.919210
  C      -2.097806     -1.438991      1.878161
  O      -1.913266     -0.941682      0.529781
  C      -2.841141     -0.124130      0.026202
  N      -3.876036      0.288134      0.743558
  C      -4.802654      1.070736      0.115738
  N      -4.788169      1.483455     -1.132800
  C      -3.706650      1.091714     -1.878817
  C      -3.586310      1.493308     -3.229824
  C      -2.487045      1.075135     -3.948797
  C      -1.517384      0.260298     -3.318026
  N      -1.593201     -0.139773     -2.056104
  C      -2.672164      0.271651     -1.347972
  C      -6.309711      0.976780      6.612094
  C      -6.644782     -0.377829      7.265302
  C      -7.862295     -0.998770      6.609610
  O      -7.441814     -1.304843      5.248631
  C      -8.380345     -1.679582      4.374664
  N      -9.640653     -1.787999      4.740038
  C     -10.522755     -2.191486      3.787629
  N     -10.264642     -2.540346      2.542997
  C      -8.955141     -2.434130      2.157835
  C      -8.563350     -2.770882      0.840561
  C      -7.244108     -2.603377      0.479534
  C      -6.325859     -2.090435      1.422603
  N      -6.648652     -1.777414      2.671409
  C      -7.942264     -1.960225      3.035377
  H      -3.477787      4.215331      2.595093
  H      -4.527551      2.787479      2.558067
  H      -5.124826      5.318062      4.200176
  H      -5.743427      4.992354      2.579941
  H      -7.402289      4.428060      4.391760
  H      -6.285594      3.190542      5.012326
  H     -10.677765      1.934999      5.396935
  H     -11.734121      0.056735      1.280157
  H     -10.401903     -0.189968     -0.849040
  H      -8.049426      0.671103     -0.920157
  H      -1.095590     -1.615633      4.736684
  H      -2.808596     -1.570164      4.291721
  H      -0.448411     -0.374812      2.788402
  H      -1.980065      0.510675      2.756753
  H      -3.167110     -1.610428      2.055991
  H      -1.573876     -2.402571      1.884664
  H      -5.667202      1.368228      0.722549
  H      -4.365415      2.122232     -3.662938
  H      -2.353796      1.360503     -4.992899
  H      -0.641447     -0.075988     -3.881274
  H      -6.594101      0.930759      5.553588
  H      -6.916138      1.780437      7.070143
  H      -5.788954     -1.060211      7.139292
  H      -6.826143     -0.271294      8.345822
  H      -8.721209     -0.312411      6.573330
  H      -8.181901     -1.929227      7.101171
  H     -11.566862     -2.222177      4.110096
  H      -9.319849     -3.141494      0.147351
  H      -6.900620     -2.846572     -0.526535
  H      -5.284400     -1.919299      1.137405
  N      -4.634924      0.350512      3.755308
  H      -4.362893      0.384335      2.749479
  H      -5.374875     -0.372780      3.828560
98
Coordinates from ORCA-job orca E -6478.235293016170
  N      -3.472401      3.053324      4.324958
  Mo     -3.729444      1.283085      5.132545
  N      -4.912177      1.341127      6.680666
  C      -4.412702      1.720014      8.001906
  C      -3.329289      2.770735      7.816578
  N      -2.419234      2.324546      6.730334
  C      -1.765637      3.456023      6.023857
  C      -2.751757      4.093080      5.063247
  C      -1.420234      1.344339      7.223454
  C      -0.971774      0.489446      6.055653
  N      -2.157438      0.085717      5.310879
  H      -2.204619      4.744075      4.358333
  H      -3.458984      4.747641      5.605925
  H      -0.925545      3.037994      5.452650
  H      -1.362931      4.189906      6.742316
  H      -0.443234     -0.401496      6.436692
  H      -0.249880      1.028735      5.411908
  H      -1.918819      0.706595      7.965050
  H      -0.578577      1.859418      7.715904
  H      -5.229966      2.139812      8.611942
  H      -4.026737      0.840092      8.548084
  H      -3.794206      3.713874      7.498495
  H      -2.764528      2.958911      8.745310
  C      -4.175072      3.577067      3.144882
  C      -5.372465      4.487805      3.454028
  C      -6.556860      3.760431      4.057760
  O      -7.047933      2.849359      3.041956
  C      -8.239856      2.276075      3.233893
  N      -8.880937      2.400464      4.380789
  C     -10.118273      1.831466      4.457206
  N     -10.776815      1.196701      3.512062
  C     -10.114712      1.056369      2.320791
  C     -10.731375      0.403545      1.227761
  C     -10.019532      0.260924      0.056243
  C      -8.697523      0.758447     -0.017315
  N      -8.091761      1.391675      0.977675
  C      -8.794438      1.547548      2.124713
  C      -1.922689     -0.983471      4.332457
  C      -1.535703     -0.474238      2.927693
  C      -2.050903     -1.424693      1.858427
  O      -1.861154     -0.892539      0.525182
  C      -2.808000     -0.094694      0.027101
  N      -3.864940      0.267263      0.739389
  C      -4.808487      1.034025      0.116509
  N      -4.789940      1.476307     -1.121794
  C      -3.687314      1.134657     -1.862438
  C      -3.562846      1.568956     -3.202706
  C      -2.442267      1.200522     -3.916222
  C      -1.455602      0.402784     -3.290569
  N      -1.534637     -0.026733     -2.038696
  C      -2.634732      0.335480     -1.336105
  C      -6.330285      1.006000      6.612259
  C      -6.675516     -0.336369      7.284635
  C      -7.890208     -0.965071      6.630517
  O      -7.467086     -1.287553      5.274216
  C      -8.400597     -1.688351      4.406721
  N      -9.657382     -1.819164      4.777217
  C     -10.535250     -2.242802      3.829111
  N     -10.275127     -2.589958      2.584208
  C      -8.969578     -2.461866      2.193688
  C      -8.576644     -2.796549      0.875502
  C      -7.262439     -2.605676      0.507873
  C      -6.349939     -2.074611      1.446028
  N      -6.673448     -1.763729      2.696047
  C      -7.962300     -1.967878      3.066882
  H      -3.442146      4.145074      2.544100
  H      -4.515948      2.734942      2.530853
  H      -5.076267      5.298147      4.136285
  H      -5.692023      4.969896      2.517786
  H      -7.363653      4.453050      4.336750
  H      -6.274103      3.188719      4.954030
  H     -10.614291      1.930386      5.427235
  H     -11.744701      0.017657      1.343454
  H     -10.455315     -0.243184     -0.807419
  H      -8.109742      0.631004     -0.931276
  H      -1.138135     -1.653005      4.723885
  H      -2.842843     -1.579478      4.251171
  H      -0.449591     -0.338987      2.827017
  H      -2.000594      0.510802      2.768097
  H      -3.118017     -1.631374      2.014260
  H      -1.498002     -2.372259      1.853837
  H      -5.690856      1.292280      0.716526
  H      -4.355736      2.182378     -3.632356
  H      -2.305068      1.512252     -4.952260
  H      -0.563065      0.105866     -3.849490
  H      -6.612986      0.945242      5.554360
  H      -6.931829      1.820963      7.055744
  H      -5.821894     -1.023772      7.174814
  H      -6.862807     -0.211871      8.361416
  H      -8.749131     -0.279761      6.582879
  H      -8.211619     -1.889053      7.131759
  H     -11.576619     -2.295878      4.156312
  H      -9.328949     -3.184358      0.187653
  H      -6.918447     -2.844587     -0.499462
  H      -5.314133     -1.880846      1.154074
  N      -4.659293      0.324752      3.755899
  H      -4.385302      0.353486      2.751908
  H      -5.390925     -0.407099      3.833146
98
Coordinates from ORCA-job orca E -6478.235726649391
  N      -3.452878      3.017262      4.290946
  Mo     -3.750858      1.266119      5.126997
  N      -4.931227      1.368993      6.674044
  C      -4.429378      1.767664      7.989362
  C      -3.323744      2.790975      7.784069
  N      -2.422342      2.301620      6.707483
  C      -1.740518      3.405684      5.984531
  C      -2.710231      4.051682      5.013146
  C      -1.451603      1.301983      7.220261
  C      -1.012114      0.423914      6.066739
  N      -2.198244      0.043068      5.309553
  H      -2.147491      4.679341      4.300058
  H      -3.403495      4.730405      5.544392
  H      -0.910752      2.958683      5.421426
  H      -1.320222      4.139098      6.693222
  H      -0.510070     -0.476489      6.462198
  H      -0.269685      0.938596      5.426570
  H      -1.975339      0.686194      7.963192
  H      -0.602524      1.801279      7.716485
  H      -5.242058      2.217558      8.584610
  H      -4.064081      0.893128      8.557682
  H      -3.766850      3.736403      7.444021
  H      -2.755612      2.986723      8.709303
  C      -4.139425      3.532457      3.097789
  C      -5.324291      4.465578      3.389309
  C      -6.525337      3.765467      3.989943
  O      -7.038681      2.868267      2.972034
  C      -8.221204      2.284735      3.190100
  N      -8.843966      2.417072      4.345137
  C     -10.071919      1.833465      4.452515
  N     -10.739071      1.175993      3.529156
  C     -10.095794      1.026064      2.328980
  C     -10.723893      0.348534      1.257284
  C     -10.032747      0.198803      0.074463
  C      -8.717874      0.709753     -0.029953
  N      -8.102547      1.366951      0.943796
  C      -8.786351      1.533718      2.100750
  C      -1.964015     -1.010594      4.315339
  C      -1.557427     -0.478212      2.926274
  C      -2.034162     -1.419415      1.832404
  O      -1.842593     -0.850282      0.514798
  C      -2.799450     -0.058745      0.025103
  N      -3.874390      0.260384      0.730516
  C      -4.822943      1.030641      0.116757
  N      -4.791654      1.516507     -1.105020
  C      -3.671286      1.216183     -1.838473
  C      -3.533442      1.695884     -3.161880
  C      -2.395884      1.368522     -3.868834
  C      -1.405296      0.566718     -3.253579
  N      -1.496210      0.095364     -2.017654
  C      -2.613567      0.416889     -1.321492
  C      -6.352348      1.042999      6.611715
  C      -6.707166     -0.285449      7.305294
  C      -7.920830     -0.924910      6.661331
  O      -7.498794     -1.271169      5.311509
  C      -8.427031     -1.698290      4.452963
  N      -9.682706     -1.839607      4.823868
  C     -10.555457     -2.285223      3.879651
  N     -10.290318     -2.640535      2.638272
  C      -8.986207     -2.503571      2.247923
  C      -8.588740     -2.850022      0.933790
  C      -7.275547     -2.653304      0.565117
  C      -6.367618     -2.106688      1.500111
  N      -6.695105     -1.784684      2.745984
  C      -7.983630     -1.992140      3.117450
  H      -3.394649      4.078401      2.491537
  H      -4.491437      2.686388      2.494288
  H      -5.018934      5.275264      4.069558
  H      -5.627843      4.947779      2.447489
  H      -7.316813      4.474257      4.270654
  H      -6.256694      3.184180      4.885565
  H     -10.552937      1.942223      5.428891
  H     -11.730302     -0.046227      1.397354
  H     -10.479638     -0.320337     -0.774298
  H      -8.146314      0.575411     -0.953448
  H      -1.191766     -1.695727      4.702824
  H      -2.890476     -1.592646      4.213837
  H      -0.471642     -0.322230      2.848711
  H      -2.036628      0.500234      2.769848
  H      -3.098768     -1.656276      1.971366
  H      -1.456844     -2.353304      1.812406
  H      -5.719501      1.252949      0.709902
  H      -4.330068      2.310025     -3.584459
  H      -2.248040      1.716013     -4.892264
  H      -0.499622      0.302611     -3.807648
  H      -6.636361      0.971270      5.555237
  H      -6.946077      1.869209      7.043480
  H      -5.856242     -0.978248      7.213074
  H      -6.898173     -0.139528      8.377909
  H      -8.781242     -0.242726      6.602454
  H      -8.241309     -1.840032      7.177488
  H     -11.596580     -2.350880      4.206700
  H      -9.337888     -3.252150      0.249636
  H      -6.928187     -2.900317     -0.438973
  H      -5.333180     -1.907510      1.204885
  N      -4.685173      0.310165      3.752108
  H      -4.411679      0.345604      2.751281
  H      -5.417470     -0.421528      3.827022
98
Coordinates from ORCA-job orca E -6478.236002203494
  N      -3.442852      2.983194      4.263707
  Mo     -3.768594      1.247654      5.120471
  N      -4.944418      1.386895      6.667999
  C      -4.440095      1.806486      7.976756
  C      -3.320131      2.809170      7.751380
  N      -2.426349      2.283429      6.685694
  C      -1.722298      3.363642      5.948619
  C      -2.679355      4.013694      4.968047
  C      -1.480656      1.271245      7.218007
  C      -1.046783      0.372697      6.080267
  N      -2.229567      0.005626      5.310471
  H      -2.105232      4.619918      4.245147
  H      -3.358588      4.713668      5.489476
  H      -0.898521      2.895282      5.393412
  H      -1.290506      4.099042      6.648473
  H      -0.564656     -0.531654      6.491065
  H      -0.288899      0.868417      5.443023
  H      -2.025160      0.675730      7.962790
  H      -0.625781      1.757915      7.716812
  H      -5.249086      2.278826      8.558986
  H      -4.087884      0.939197      8.563734
  H      -3.749712      3.752675      7.389339
  H      -2.749405      3.016735      8.672261
  C      -4.121010      3.485787      3.062219
  C      -5.297555      4.435225      3.333422
  C      -6.509714      3.758041      3.938414
  O      -7.036355      2.863733      2.926273
  C      -8.217268      2.285075      3.158096
  N      -8.831076      2.428332      4.317989
  C     -10.057907      1.849028      4.439628
  N     -10.732269      1.183537      3.526023
  C     -10.098777      1.023700      2.320761
  C     -10.735969      0.339870      1.258072
  C     -10.055388      0.182342      0.069381
  C      -8.741331      0.691888     -0.049593
  N      -8.118674      1.353008      0.915874
  C      -8.792318      1.527934      2.078393
  C      -1.978712     -1.031076      4.301314
  C      -1.557306     -0.477913      2.925787
  C      -1.991706     -1.417494      1.810822
  O      -1.802339     -0.819304      0.505495
  C      -2.773539     -0.042542      0.021297
  N      -3.865630      0.227499      0.719535
  C      -4.825961      0.990053      0.115681
  N      -4.789565      1.514802     -1.089753
  C      -3.653382      1.263387     -1.816074
  C      -3.510244      1.786213     -3.122605
  C      -2.357313      1.507395     -3.824215
  C      -1.356422      0.711324     -3.220524
  N      -1.451125      0.201496     -2.000110
  C      -2.583568      0.475408     -1.309095
  C      -6.367819      1.068740      6.616364
  C      -6.725418     -0.249367      7.328836
  C      -7.937186     -0.898451      6.693880
  O      -7.518990     -1.254126      5.346756
  C      -8.446293     -1.705583      4.499388
  N      -9.695546     -1.870358      4.880820
  C     -10.566077     -2.340242      3.946748
  N     -10.302965     -2.695654      2.704650
  C      -9.005124     -2.535540      2.303936
  C      -8.609258     -2.882443      0.988934
  C      -7.301233     -2.668340      0.610769
  C      -6.398363     -2.102333      1.537028
  N      -6.724278     -1.777618      2.782250
  C      -8.006469     -2.001896      3.163202
  H      -3.371324      4.013645      2.445854
  H      -4.480527      2.632393      2.475545
  H      -4.984741      5.249146      4.005517
  H      -5.590553      4.910136      2.384500
  H      -7.290912      4.480002      4.213881
  H      -6.252345      3.179006      4.838051
  H     -10.533041      1.968329      5.418267
  H     -11.741032     -0.052050      1.410820
  H     -10.510406     -0.340042     -0.772535
  H      -8.177009      0.552167     -0.977476
  H      -1.207259     -1.717694      4.688511
  H      -2.901593     -1.615071      4.179860
  H      -0.473711     -0.298409      2.869378
  H      -2.053093      0.492310      2.769459
  H      -3.050619     -1.689493      1.932456
  H      -1.386075     -2.333253      1.781763
  H      -5.732360      1.171259      0.705281
  H      -4.315439      2.393180     -3.537111
  H      -2.205105      1.888880     -4.834962
  H      -0.438391      0.485633     -3.770442
  H      -6.658398      0.987483      5.561905
  H      -6.952757      1.905455      7.041235
  H      -5.874485     -0.944451      7.248742
  H      -6.919448     -0.088249      8.399681
  H      -8.800891     -0.220143      6.630285
  H      -8.253569     -1.809517      7.221001
  H     -11.600319     -2.430384      4.284167
  H      -9.354569     -3.300589      0.311229
  H      -6.954361     -2.917460     -0.392813
  H      -5.368166     -1.894397      1.233616
  N      -4.704224      0.291500      3.741066
  H      -4.410476      0.323249      2.744415
  H      -5.427541     -0.449288      3.812094
98
Coordinates from ORCA-job orca E -6478.236220519102
  N      -3.433037      2.945264      4.225447
  Mo     -3.796395      1.229593      5.108801
  N      -4.965825      1.409759      6.657110
  C      -4.458992      1.849371      7.958184
  C      -3.319855      2.825253      7.714432
  N      -2.437053      2.260946      6.659238
  C      -1.706839      3.313744      5.908498
  C      -2.648622      3.970115      4.914816
  C      -1.518736      1.232736      7.208904
  C      -1.092478      0.317265      6.080191
  N      -2.273112     -0.030237      5.297053
  H      -2.060518      4.554279      4.184882
  H      -3.314445      4.691064      5.425733
  H      -0.890576      2.820755      5.362992
  H      -1.262107      4.049541      6.599869
  H      -0.631112     -0.594432      6.498080
  H      -0.319060      0.796902      5.448692
  H      -2.082886      0.653199      7.952084
  H      -0.659564      1.705020      7.714024
  H      -5.261024      2.348732      8.527042
  H      -4.125703      0.988815      8.565731
  H      -3.730319      3.769679      7.333339
  H      -2.744077      3.039361      8.630606
  C      -4.100619      3.440522      3.015578
  C      -5.263330      4.409086      3.274083
  C      -6.486575      3.758344      3.884613
  O      -7.035791      2.866984      2.880459
  C      -8.210734      2.285546      3.137475
  N      -8.807733      2.438932      4.304758
  C     -10.029075      1.853858      4.453582
  N     -10.712529      1.168781      3.562092
  C     -10.097123      0.998022      2.349519
  C     -10.746375      0.291168      1.309323
  C     -10.085294      0.122931      0.111779
  C      -8.778861      0.646544     -0.038347
  N      -8.143935      1.326068      0.905917
  C      -8.798591      1.511438      2.077733
  C      -2.025083     -1.057682      4.277509
  C      -1.568456     -0.486766      2.920691
  C      -1.970936     -1.410786      1.780422
  O      -1.773377     -0.783466      0.490117
  C      -2.749217     -0.011260      0.007821
  N      -3.861248      0.220416      0.690172
  C      -4.822893      0.982048      0.085222
  N      -4.770060      1.539045     -1.104403
  C      -3.614108      1.327534     -1.812750
  C      -3.452985      1.889005     -3.101303
  C      -2.279777      1.649673     -3.785112
  C      -1.276813      0.854398     -3.181821
  N      -1.388347      0.309610     -1.978187
  C      -2.540419      0.545404     -1.304341
  C      -6.391295      1.095824      6.612783
  C      -6.751885     -0.205236      7.355473
  C      -7.961462     -0.871200      6.731629
  O      -7.540664     -1.246338      5.391021
  C      -8.461722     -1.716062      4.548164
  N      -9.709793     -1.891771      4.928760
  C     -10.573928     -2.375572      3.995348
  N     -10.308656     -2.728717      2.753843
  C      -9.011551     -2.558121      2.353993
  C      -8.612719     -2.899261      1.038967
  C      -7.306414     -2.674069      0.662163
  C      -6.408010     -2.100303      1.589629
  N      -6.737994     -1.780855      2.834908
  C      -8.018097     -2.015948      3.214205
  H      -3.342737      3.950564      2.394050
  H      -4.472502      2.583891      2.439645
  H      -4.940355      5.225305      3.938484
  H      -5.546044      4.879042      2.319344
  H      -7.252740      4.496590      4.160107
  H      -6.239636      3.178081      4.786156
  H     -10.490529      1.985542      5.436823
  H     -11.745456     -0.111506      1.487836
  H     -10.550327     -0.417995     -0.713685
  H      -8.232241      0.497567     -0.974141
  H      -1.273723     -1.766884      4.666869
  H      -2.958846     -1.620136      4.131126
  H      -0.484011     -0.304533      2.897593
  H      -2.061358      0.485464      2.763696
  H      -3.026679     -1.702207      1.878561
  H      -1.348969     -2.314136      1.739931
  H      -5.743871      1.135872      0.660293
  H      -4.261308      2.492783     -3.516466
  H      -2.113286      2.061235     -4.781467
  H      -0.342582      0.659856     -3.717737
  H      -6.683150      0.993559      5.559963
  H      -6.973083      1.944129      7.019910
  H      -5.900216     -0.902134      7.299010
  H      -6.951277     -0.018232      8.421753
  H      -8.828962     -0.198490      6.655921
  H      -8.272313     -1.775055      7.275474
  H     -11.609127     -2.476419      4.330776
  H      -9.354621     -3.320545      0.358255
  H      -6.957468     -2.918555     -0.341932
  H      -5.379477     -1.884660      1.287392
  N      -4.739323      0.276991      3.736475
  H      -4.464874      0.326132      2.737571
  H      -5.458809     -0.469298      3.808422
98
Coordinates from ORCA-job orca E -6478.236294818833
  N      -3.416288      2.919192      4.212550
  Mo     -3.797641      1.215882      5.107880
  N      -4.969985      1.427126      6.651013
  C      -4.466347      1.875321      7.949568
  C      -3.310113      2.830456      7.701514
  N      -2.431799      2.245932      6.654747
  C      -1.686907      3.281099      5.895575
  C      -2.618361      3.939372      4.893679
  C      -1.528040      1.211526      7.214390
  C      -1.105839      0.281573      6.095455
  N      -2.284334     -0.055925      5.305434
  H      -2.020658      4.507343      4.158894
  H      -3.273945      4.674863      5.396569
  H      -0.875969      2.773702      5.356132
  H      -1.234417      4.018986      6.579777
  H      -0.661151     -0.633410      6.523995
  H      -0.320126      0.746018      5.467280
  H      -2.099371      0.642658      7.960325
  H      -0.665209      1.677783      7.718916
  H      -5.264101      2.396484      8.504629
  H      -4.153934      1.017562      8.572581
  H      -3.706175      3.777594      7.311761
  H      -2.734287      3.044600      8.617641
  C      -4.066359      3.412001      2.990694
  C      -5.220776      4.394123      3.234610
  C      -6.457823      3.759964      3.840025
  O      -7.014275      2.868557      2.837281
  C      -8.180434      2.277072      3.111891
  N      -8.767526      2.440674      4.283169
  C      -9.982753      1.847706      4.452174
  N     -10.669855      1.144596      3.578463
  C     -10.067154      0.964542      2.361460
  C     -10.726622      0.246460      1.336046
  C     -10.083064      0.077293      0.128746
  C      -8.783062      0.608893     -0.045200
  N      -8.136606      1.297064      0.885584
  C      -8.775512      1.486108      2.066972
  C      -2.027511     -1.063109      4.268778
  C      -1.578409     -0.467980      2.920414
  C      -1.961752     -1.386338      1.770415
  O      -1.764357     -0.743950      0.488109
  C      -2.744176      0.028441      0.012984
  N      -3.863788      0.239734      0.689850
  C      -4.826268      1.003178      0.088301
  N      -4.769213      1.577798     -1.092320
  C      -3.606140      1.389240     -1.792890
  C      -3.439157      1.973811     -3.070304
  C      -2.257790      1.756778     -3.746955
  C      -1.252689      0.960540     -3.147648
  N      -1.369822      0.394669     -1.954435
  C      -2.529642      0.608677     -1.287674
  C      -6.399492      1.128014      6.600709
  C      -6.782342     -0.163757      7.347377
  C      -7.997222     -0.817908      6.718718
  O      -7.576671     -1.208338      5.381055
  C      -8.498045     -1.709325      4.554210
  N      -9.740537     -1.892149      4.950765
  C     -10.606480     -2.413411      4.039770
  N     -10.349225     -2.797682      2.805936
  C      -9.056567     -2.617527      2.388357
  C      -8.663029     -2.987484      1.080526
  C      -7.363814     -2.750290      0.684554
  C      -6.464629     -2.137809      1.587129
  N      -6.789472     -1.793284      2.826611
  C      -8.062895     -2.037308      3.223878
  H      -3.297650      3.909258      2.371196
  H      -4.442574      2.555457      2.417115
  H      -4.891750      5.210332      3.895725
  H      -5.492402      4.860089      2.274172
  H      -7.216871      4.509069      4.103732
  H      -6.226776      3.184595      4.749513
  H     -10.435628      1.989945      5.437114
  H     -11.720608     -0.158929      1.532660
  H     -10.557006     -0.467802     -0.687948
  H      -8.252611      0.461390     -0.992266
  H      -1.268622     -1.770958      4.644785
  H      -2.956538     -1.631286      4.115909
  H      -0.498639     -0.262846      2.903000
  H      -2.089428      0.495754      2.772010
  H      -3.013387     -1.689527      1.859085
  H      -1.329590     -2.280718      1.724323
  H      -5.754130      1.139307      0.657471
  H      -4.249623      2.577200     -3.482622
  H      -2.086509      2.186413     -4.734414
  H      -0.312033      0.783027     -3.678100
  H      -6.686975      1.021697      5.547616
  H      -6.972536      1.985706      6.998701
  H      -5.938561     -0.870596      7.302779
  H      -6.989327      0.031604      8.410283
  H      -8.854451     -0.133586      6.633652
  H      -8.323781     -1.712783      7.267936
  H     -11.636237     -2.521988      4.391292
  H      -9.402704     -3.439681      0.418859
  H      -7.021555     -3.014862     -0.316676
  H      -5.442012     -1.911029      1.268894
  N      -4.736219      0.259314      3.740392
  H      -4.465112      0.314800      2.740795
  H      -5.456913     -0.486080      3.809815
98
Coordinates from ORCA-job orca E -6478.236404952519
  N      -3.418012      2.896043      4.187915
  Mo     -3.826738      1.206660      5.097188
  N      -4.985655      1.445695      6.646508
  C      -4.473409      1.902030      7.938620
  C      -3.301672      2.833651      7.677042
  N      -2.438541      2.225621      6.632260
  C      -1.677815      3.240823      5.862857
  C      -2.600823      3.907478      4.858997
  C      -1.553472      1.176209      7.194628
  C      -1.145277      0.235663      6.079135
  N      -2.326844     -0.080838      5.286252
  H      -1.995541      4.458591      4.118204
  H      -3.241092      4.658655      5.358037
  H      -0.878337      2.715933      5.324220
  H      -1.210503      3.976889      6.539067
  H      -0.717123     -0.686288      6.509921
  H      -0.351654      0.685233      5.451348
  H      -2.134016      0.618170      7.941522
  H      -0.682602      1.627152      7.699105
  H      -5.261858      2.445592      8.485596
  H      -4.177533      1.047618      8.574655
  H      -3.684984      3.783191      7.280324
  H      -2.718386      3.047652      8.588443
  C      -4.060877      3.388176      2.962877
  C      -5.205217      4.384925      3.195747
  C      -6.446087      3.766165      3.804301
  O      -7.007692      2.873041      2.806672
  C      -8.178846      2.293496      3.082952
  N      -8.771200      2.481113      4.248279
  C      -9.987017      1.891828      4.423523
  N     -10.668882      1.167036      3.561984
  C     -10.060953      0.963197      2.351145
  C     -10.712752      0.217813      1.339418
  C     -10.063044      0.023533      0.139819
  C      -8.765479      0.559572     -0.040295
  N      -8.126580      1.272162      0.876930
  C      -8.770317      1.483509      2.051075
  C      -2.081513     -1.088755      4.248187
  C      -1.615468     -0.494302      2.906701
  C      -1.995360     -1.397927      1.744142
  O      -1.786769     -0.733502      0.473206
  C      -2.754154      0.059763      0.005504
  N      -3.880092      0.263867      0.673018
  C      -4.829464      1.047811      0.076231
  N      -4.755134      1.647506     -1.091373
  C      -3.584986      1.466735     -1.781229
  C      -3.398881      2.077087     -3.044228
  C      -2.211957      1.864999     -3.711200
  C      -1.220050      1.048358     -3.116713
  N      -1.354608      0.458756     -1.936757
  C      -2.520277      0.667110     -1.279558
  C      -6.416527      1.149680      6.612558
  C      -6.794010     -0.132510      7.377052
  C      -8.002534     -0.804752      6.757607
  O      -7.576987     -1.207523      5.426678
  C      -8.492196     -1.721106      4.601983
  N      -9.734599     -1.910796      4.996227
  C     -10.592471     -2.445666      4.085596
  N     -10.327711     -2.831450      2.853079
  C      -9.036378     -2.643482      2.437666
  C      -8.636479     -3.017988      1.132762
  C      -7.336262     -2.778296      0.741777
  C      -6.442510     -2.160361      1.647093
  N      -6.774891     -1.810551      2.883327
  C      -8.049603     -2.055506      3.275583
  H      -3.287320      3.871916      2.339818
  H      -4.444285      2.531162      2.395683
  H      -4.870891      5.203630      3.851307
  H      -5.470352      4.846119      2.231899
  H      -7.198090      4.523937      4.064282
  H      -6.220949      3.194378      4.717418
  H     -10.445170      2.053657      5.404787
  H     -11.704961     -0.186272      1.540476
  H     -10.529947     -0.544388     -0.666158
  H      -8.230841      0.394701     -0.981962
  H      -1.337837     -1.811230      4.624175
  H      -3.019425     -1.639271      4.088898
  H      -0.533332     -0.300021      2.903100
  H      -2.116430      0.474738      2.758959
  H      -3.049636     -1.700276      1.821847
  H      -1.363251     -2.293533      1.687638
  H      -5.763147      1.176509      0.637512
  H      -4.199942      2.695256     -3.453462
  H      -2.026210      2.314221     -4.687640
  H      -0.275776      0.873879     -3.639771
  H      -6.713273      1.034224      5.563913
  H      -6.983256      2.011871      7.006800
  H      -5.946370     -0.835132      7.346560
  H      -7.005031      0.078302      8.435046
  H      -8.866391     -0.129941      6.665562
  H      -8.318935     -1.695252      7.317196
  H     -11.619584     -2.571873      4.437144
  H      -9.371028     -3.476993      0.469965
  H      -6.988855     -3.046220     -0.257213
  H      -5.418647     -1.933700      1.334154
  N      -4.780429      0.260395      3.728105
  H      -4.493471      0.305568      2.731536
  H      -5.494941     -0.494243      3.796481
98
Coordinates from ORCA-job orca E -6478.236446540782
  N      -3.420936      2.887805      4.174436
  Mo     -3.832868      1.201819      5.087555
  N      -4.992610      1.447000      6.635104
  C      -4.482056      1.912806      7.924293
  C      -3.308755      2.840954      7.658268
  N      -2.444074      2.223508      6.620761
  C      -1.676660      3.230596      5.846585
  C      -2.593658      3.897418      4.835385
  C      -1.567199      1.173864      7.193749
  C      -1.158816      0.225916      6.085614
  N      -2.336294     -0.088547      5.284648
  H      -1.982380      4.434202      4.088595
  H      -3.226345      4.661000      5.326038
  H      -0.878834      2.697268      5.312568
  H      -1.206656      3.968129      6.519157
  H      -0.738451     -0.695635      6.523708
  H      -0.358383      0.667407      5.461024
  H      -2.153199      0.624215      7.942588
  H      -0.695460      1.623273      7.698708
  H      -5.270730      2.462934      8.464895
  H      -4.189231      1.063253      8.568361
  H      -3.690022      3.787814      7.252839
  H      -2.727974      3.061508      8.569930
  C      -4.061941      3.372115      2.946561
  C      -5.203114      4.374860      3.172507
  C      -6.440400      3.765566      3.795264
  O      -7.006364      2.859843      2.814093
  C      -8.181758      2.293425      3.101484
  N      -8.767490      2.494502      4.268186
  C      -9.987498      1.917328      4.452486
  N     -10.679765      1.195116      3.596641
  C     -10.079658      0.980647      2.383228
  C     -10.742349      0.239561      1.375695
  C     -10.099324      0.035353      0.173818
  C      -8.796908      0.553307     -0.010270
  N      -8.148493      1.261376      0.902811
  C      -8.785667      1.484564      2.077157
  C      -2.078327     -1.092640      4.245025
  C      -1.596252     -0.491386      2.912196
  C      -1.960122     -1.391419      1.741048
  O      -1.749077     -0.719981      0.474027
  C      -2.726550      0.056297      0.001764
  N      -3.863520      0.229141      0.659845
  C      -4.823225      0.996571      0.060057
  N      -4.748243      1.609829     -1.100813
  C      -3.566805      1.461503     -1.780442
  C      -3.379420      2.087981     -3.035473
  C      -2.180768      1.908590     -3.691617
  C      -1.178496      1.108340     -3.094338
  N      -1.313516      0.504936     -1.921300
  C      -2.491056      0.680585     -1.275010
  C      -6.422929      1.149414      6.601368
  C      -6.799380     -0.129515      7.373434
  C      -8.004986     -0.807208      6.753480
  O      -7.578916     -1.209807      5.422710
  C      -8.495118     -1.727099      4.601294
  N      -9.735737     -1.917892      4.998979
  C     -10.593959     -2.456540      4.091713
  N     -10.331135     -2.842957      2.858991
  C      -9.042272     -2.654267      2.440624
  C      -8.644707     -3.031221      1.135835
  C      -7.347060     -2.789203      0.739985
  C      -6.453834     -2.169163      1.641102
  N      -6.782844     -1.818649      2.878002
  C      -8.055252     -2.064210      3.275016
  H      -3.286966      3.845812      2.318196
  H      -4.450208      2.512422      2.388331
  H      -4.865534      5.200378      3.816606
  H      -5.471933      4.825312      2.206017
  H      -7.190983      4.527608      4.049390
  H      -6.210489      3.205405      4.712740
  H     -10.440210      2.089588      5.434646
  H     -11.737560     -0.153355      1.581520
  H     -10.574780     -0.527184     -0.630211
  H      -8.266322      0.377711     -0.951034
  H      -1.337700     -1.815274      4.628195
  H      -3.012663     -1.645093      4.071125
  H      -0.513774     -0.297374      2.923183
  H      -2.094866      0.479091      2.762635
  H      -3.012040     -1.705805      1.808778
  H      -1.318024     -2.280163      1.685241
  H      -5.764950      1.102134      0.613628
  H      -4.188362      2.692502     -3.447012
  H      -1.993523      2.371548     -4.661615
  H      -0.224614      0.960180     -3.608641
  H      -6.719144      1.027555      5.552515
  H      -6.990181      2.014616      6.990654
  H      -5.949960     -0.830461      7.349830
  H      -7.014033      0.086469      8.430370
  H      -8.870960     -0.134976      6.660217
  H      -8.319457     -1.698238      7.314108
  H     -11.619255     -2.584886      4.445995
  H      -9.379235     -3.493948      0.476648
  H      -7.001162     -3.058026     -0.258743
  H      -5.431847     -1.942192      1.325186
  N      -4.785234      0.250159      3.719176
  H      -4.511383      0.311445      2.719725
  H      -5.513528     -0.492754      3.785875
98
Coordinates from ORCA-job orca E -6478.236528460649
  N      -3.418622      2.892697      4.180759
  Mo     -3.830859      1.206127      5.090989
  N      -4.994199      1.447613      6.637458
  C      -4.485740      1.909980      7.927890
  C      -3.312004      2.839215      7.666678
  N      -2.445344      2.225421      6.628748
  C      -1.678414      3.235241      5.857444
  C      -2.595099      3.902787      4.846080
  C      -1.568951      1.175760      7.201375
  C      -1.157359      0.229288      6.092984
  N      -2.332628     -0.082506      5.286730
  H      -1.983477      4.442611      4.101744
  H      -3.231405      4.662918      5.337560
  H      -0.879344      2.703300      5.323955
  H      -1.210532      3.972191      6.532042
  H      -0.741096     -0.693754      6.532277
  H      -0.352605      0.668800      5.471957
  H      -2.156628      0.625028      7.948327
  H      -0.698845      1.625185      7.709563
  H      -5.274815      2.460094      8.468454
  H      -4.194627      1.059055      8.570706
  H      -3.692477      3.787569      7.264265
  H      -2.732985      3.056424      8.580310
  C      -4.056857      3.379633      2.951410
  C      -5.199329      4.380600      3.177408
  C      -6.437787      3.772458      3.800577
  O      -7.003407      2.858540      2.825146
  C      -8.180923      2.296321      3.114089
  N      -8.768417      2.506385      4.278355
  C      -9.989906      1.932981      4.464478
  N     -10.681943      1.207124      3.612487
  C     -10.081014      0.983528      2.401564
  C     -10.744536      0.235621      1.400056
  C     -10.101661      0.021752      0.200284
  C      -8.799593      0.539280      0.011337
  N      -8.148176      1.251998      0.919961
  C      -8.785285      1.482589      2.093248
  C      -2.075785     -1.083790      4.243299
  C      -1.602378     -0.481958      2.906810
  C      -1.970984     -1.387897      1.742353
  O      -1.759082     -0.726996      0.470495
  C      -2.733366      0.052816     -0.003736
  N      -3.867313      0.239637      0.656206
  C      -4.822275      1.011476      0.053408
  N      -4.744343      1.617891     -1.110654
  C      -3.565680      1.455228     -1.792035
  C      -3.375063      2.073650     -3.050394
  C      -2.178108      1.881659     -3.706669
  C      -1.180686      1.076894     -3.106263
  N      -1.319018      0.480673     -1.930286
  C      -2.495043      0.668463     -1.283851
  C      -6.423656      1.147388      6.598313
  C      -6.799544     -0.135618      7.364078
  C      -8.004665     -0.810730      6.739123
  O      -7.577956     -1.205989      5.405994
  C      -8.492873     -1.728052      4.585387
  N      -9.731972     -1.925170      4.983968
  C     -10.588906     -2.468290      4.077693
  N     -10.326632     -2.855145      2.844513
  C      -9.038769     -2.658984      2.425328
  C      -8.640624     -3.031029      1.118359
  C      -7.344268     -2.781443      0.721634
  C      -6.454075     -2.154825      1.621356
  N      -6.784138     -1.806791      2.858856
  C      -8.053841     -2.062088      3.258393
  H      -3.279502      3.856094      2.327451
  H      -4.442876      2.521467      2.387909
  H      -4.862304      5.207882      3.820379
  H      -5.468029      4.828466      2.208316
  H      -7.189299      4.535716      4.047665
  H      -6.209396      3.217356      4.722692
  H     -10.444015      2.114978      5.442977
  H     -11.740266     -0.158050      1.609637
  H     -10.576977     -0.549348     -0.598441
  H      -8.271648      0.356634     -0.928826
  H      -1.330911     -1.804275      4.622956
  H      -3.009387     -1.639327      4.072971
  H      -0.520596     -0.284341      2.911049
  H      -2.104330      0.486667      2.757920
  H      -3.023727     -1.696708      1.814333
  H      -1.333190     -2.279533      1.691535
  H      -5.759192      1.133450      0.609861
  H      -4.179991      2.682612     -3.463903
  H      -1.988388      2.338487     -4.678866
  H      -0.227498      0.919623     -3.620162
  H      -6.716877      1.027554      5.548105
  H      -6.993877      2.010264      6.989111
  H      -5.948537     -0.834606      7.338326
  H      -7.016491      0.074443      8.421779
  H      -8.870430     -0.137718      6.648254
  H      -8.319733     -1.704674      7.294907
  H     -11.614874     -2.596366      4.431495
  H      -9.373697     -3.495464      0.457033
  H      -6.998516     -3.047875     -0.277740
  H      -5.433477     -1.920675      1.304835
  N      -4.779152      0.256603      3.721305
  H      -4.507659      0.321334      2.722579
  H      -5.483931     -0.505191      3.787426
98
Coordinates from ORCA-job orca E -6478.236610581166
  N      -3.416134      2.890427      4.178734
  Mo     -3.837614      1.206367      5.088908
  N      -5.001868      1.454745      6.633732
  C      -4.495109      1.915412      7.924961
  C      -3.314226      2.836784      7.666756
  N      -2.449247      2.219460      6.630088
  C      -1.676661      3.224369      5.858877
  C      -2.589036      3.896267      4.847106
  C      -1.578866      1.165067      7.203265
  C      -1.169788      0.215661      6.095982
  N      -2.344033     -0.086330      5.285162
  H      -1.973154      4.432813      4.103997
  H      -3.221878      4.659552      5.337592
  H      -0.881241      2.687584      5.325221
  H      -1.204865      3.959582      6.532749
  H      -0.763278     -0.711062      6.537324
  H      -0.358907      0.648091      5.477841
  H      -2.169607      0.616877      7.949752
  H      -0.707043      1.609770      7.712666
  H      -5.281733      2.473759      8.460833
  H      -4.214146      1.063963      8.571614
  H      -3.688763      3.788138      7.265609
  H      -2.736246      3.049804      8.582007
  C      -4.044637      3.382316      2.945834
  C      -5.182882      4.389156      3.165493
  C      -6.423456      3.787863      3.791966
  O      -6.987074      2.863632      2.824699
  C      -8.164399      2.303476      3.118228
  N      -8.753248      2.525888      4.279321
  C      -9.974213      1.952191      4.471351
  N     -10.663807      1.212724      3.629271
  C     -10.062001      0.976386      2.421639
  C     -10.724792      0.216996      1.428146
  C     -10.083301     -0.005005      0.228751
  C      -8.782892      0.515348      0.032174
  N      -8.131331      1.237721      0.933516
  C      -8.767352      1.477136      2.106212
  C      -2.091801     -1.086061      4.239547
  C      -1.621366     -0.482210      2.902824
  C      -1.995497     -1.384388      1.737728
  O      -1.779488     -0.722403      0.466830
  C      -2.747070      0.068237     -0.005031
  N      -3.879185      0.264194      0.655127
  C      -4.828462      1.043652      0.052380
  N      -4.747297      1.647890     -1.112704
  C      -3.569740      1.477247     -1.793367
  C      -3.375190      2.093675     -3.051901
  C      -2.179368      1.893705     -3.707386
  C      -1.186700      1.083394     -3.105759
  N      -1.328994      0.488169     -1.929725
  C      -2.504000      0.683564     -1.284264
  C      -6.431968      1.156358      6.592449
  C      -6.810805     -0.125760      7.357837
  C      -8.013380     -0.802136      6.729699
  O      -7.581661     -1.199870      5.398418
  C      -8.492419     -1.730111      4.578281
  N      -9.731870     -1.930237      4.975701
  C     -10.584357     -2.484999      4.072045
  N     -10.317693     -2.880391      2.842544
  C      -9.029803     -2.679782      2.423884
  C      -8.626974     -3.060658      1.121065
  C      -7.331909     -2.804726      0.723886
  C      -6.446428     -2.165613      1.619857
  N      -6.780382     -1.810850      2.854593
  C      -8.049583     -2.070520      3.254055
  H      -3.260824      3.854777      2.326599
  H      -4.432109      2.527131      2.378483
  H      -4.843300      5.219051      3.804054
  H      -5.449623      4.832329      2.193275
  H      -7.174988      4.553689      4.029643
  H      -6.195727      3.243173      4.720879
  H     -10.429029      2.144663      5.447807
  H     -11.719517     -0.176225      1.642048
  H     -10.558288     -0.583411     -0.564872
  H      -8.257061      0.327336     -0.909004
  H      -1.347427     -1.809183      4.614908
  H      -3.027332     -1.639340      4.071423
  H      -0.539319     -0.286228      2.904986
  H      -2.122467      0.487379      2.757567
  H      -3.049923     -1.686631      1.809936
  H      -1.363158     -2.279898      1.685428
  H      -5.766438      1.170018      0.607224
  H      -4.176642      2.707410     -3.466511
  H      -1.987025      2.348505     -4.679881
  H      -0.234346      0.919974     -3.618960
  H      -6.722990      1.036327      5.542029
  H      -7.001792      2.019749      6.981731
  H      -5.959465     -0.824325      7.336015
  H      -7.031984      0.085811      8.414233
  H      -8.878769     -0.129242      6.635717
  H      -8.329735     -1.695485      7.285779
  H     -11.611109     -2.615601      4.425020
  H      -9.355113     -3.537303      0.463898
  H      -6.983478     -3.076542     -0.273422
  H      -5.427049     -1.925472      1.303365
  N      -4.787764      0.262051      3.718090
  H      -4.512679      0.324893      2.720321
  H      -5.498020     -0.495375      3.781449
98
Coordinates from ORCA-job orca E -6478.236755892170
  N      -3.412637      2.878533      4.163673
  Mo     -3.855999      1.203187      5.077017
  N      -5.022766      1.468158      6.618137
  C      -4.519670      1.932882      7.908369
  C      -3.324187      2.836388      7.652028
  N      -2.462206      2.204293      6.622692
  C      -1.673187      3.193539      5.848890
  C      -2.572593      3.874697      4.831902
  C      -1.610326      1.140217      7.204752
  C      -1.205096      0.180084      6.105135
  N      -2.372799     -0.099542      5.277792
  H      -1.944906      4.396596      4.088237
  H      -3.194501      4.650600      5.315680
  H      -0.886534      2.641092      5.318385
  H      -1.191271      3.925063      6.519678
  H      -0.825334     -0.753869      6.555838
  H      -0.376408      0.591810      5.496456
  H      -2.213123      0.603933      7.950287
  H      -0.735424      1.574095      7.718328
  H      -5.301368      2.510537      8.431420
  H      -4.258874      1.084300      8.567028
  H      -3.684543      3.791392      7.246404
  H      -2.749378      3.045704      8.570094
  C      -4.020432      3.373873      2.921776
  C      -5.145908      4.398770      3.122382
  C      -6.390565      3.823496      3.765595
  O      -6.954728      2.869660      2.827948
  C      -8.137289      2.329153      3.135096
  N      -8.726752      2.592159      4.287149
  C      -9.949565      2.028282      4.497265
  N     -10.638988      1.259269      3.682237
  C     -10.037809      0.982726      2.483132
  C     -10.702247      0.191996      1.515385
  C     -10.063104     -0.066897      0.322343
  C      -8.763563      0.449448      0.106037
  N      -8.109780      1.198786      0.983538
  C      -8.742880      1.473103      2.149734
  C      -2.120076     -1.092954      4.226642
  C      -1.648062     -0.480514      2.894370
  C      -2.018328     -1.374353      1.722233
  O      -1.792321     -0.703972      0.457128
  C      -2.754896      0.094346     -0.013441
  N      -3.892225      0.282847      0.639555
  C      -4.837175      1.067852      0.037611
  N      -4.747387      1.683504     -1.121224
  C      -3.563648      1.521980     -1.793208
  C      -3.358990      2.151724     -3.043332
  C      -2.156653      1.961896     -3.689467
  C      -1.167427      1.148618     -3.086779
  N      -1.319425      0.539862     -1.918811
  C      -2.500996      0.724810     -1.282903
  C      -6.453441      1.172964      6.573481
  C      -6.837688     -0.106168      7.341592
  C      -8.034890     -0.787205      6.709095
  O      -7.594910     -1.190409      5.381263
  C      -8.497405     -1.740748      4.565648
  N      -9.736548     -1.946761      4.962586
  C     -10.580624     -2.525663      4.066409
  N     -10.306334     -2.939554      2.845000
  C      -9.019764     -2.730996      2.425975
  C      -8.610572     -3.129222      1.130616
  C      -7.318178     -2.863382      0.731310
  C      -6.441218     -2.199644      1.618080
  N      -6.780810     -1.829286      2.846399
  C      -8.047916     -2.096697      3.247912
  H      -3.222870      3.830204      2.307951
  H      -4.415241      2.522312      2.354511
  H      -4.795881      5.238702      3.742147
  H      -5.410209      4.823414      2.140988
  H      -7.139391      4.599530      3.976261
  H      -6.163677      3.309904      4.712654
  H     -10.404593      2.255479      5.466271
  H     -11.696687     -0.194409      1.742035
  H     -10.538857     -0.671009     -0.451696
  H      -8.240556      0.234502     -0.831322
  H      -1.376714     -1.819114      4.597505
  H      -3.055727     -1.644790      4.054248
  H      -0.566355     -0.283338      2.900886
  H      -2.150495      0.489042      2.754701
  H      -3.073737     -1.673717      1.787045
  H      -1.388659     -2.271552      1.668155
  H      -5.781736      1.185081      0.584963
  H      -4.158122      2.767604     -3.459320
  H      -1.956871      2.427139     -4.655450
  H      -0.209679      0.993952     -3.592175
  H      -6.740619      1.050681      5.522766
  H      -7.022396      2.038587      6.958273
  H      -5.985207     -0.803298      7.329696
  H      -7.067921      0.110805      8.395002
  H      -8.900355     -0.115575      6.608929
  H      -8.353207     -1.679178      7.266475
  H     -11.606194     -2.663881      4.419962
  H      -9.332317     -3.626489      0.480439
  H      -6.966054     -3.146708     -0.261484
  H      -5.424954     -1.949296      1.300132
  N      -4.807789      0.267409      3.701294
  H      -4.531528      0.336390      2.703863
  H      -5.517463     -0.492469      3.757965
98
Coordinates from ORCA-job orca E -6478.236937570275
  N      -3.413744      2.880239      4.156305
  Mo     -3.873819      1.207332      5.063420
  N      -5.047222      1.474788      6.599710
  C      -4.551321      1.941143      7.891653
  C      -3.345755      2.833674      7.642491
  N      -2.481229      2.193031      6.620507
  C      -1.677393      3.172921      5.850132
  C      -2.563745      3.865611      4.829318
  C      -1.646425      1.119636      7.210944
  C      -1.240833      0.153189      6.116826
  N      -2.398550     -0.102068      5.268013
  H      -1.924657      4.377204      4.088274
  H      -3.177614      4.650677      5.308248
  H      -0.896804      2.609714      5.321971
  H      -1.188561      3.898208      6.522810
  H      -0.887256     -0.788660      6.573363
  H      -0.394166      0.548271      5.521927
  H      -2.262669      0.593126      7.952488
  H      -0.770959      1.543659      7.731964
  H      -5.331627      2.530596      8.404191
  H      -4.305601      1.093920      8.557684
  H      -3.694511      3.791507      7.233495
  H      -2.777495      3.039398      8.565582
  C      -4.002980      3.381752      2.908254
  C      -5.116695      4.421308      3.096360
  C      -6.359396      3.868947      3.762783
  O      -6.921474      2.879161      2.860898
  C      -8.109784      2.359387      3.182300
  N      -8.701176      2.666743      4.321967
  C      -9.927451      2.116075      4.549716
  N     -10.618894      1.321913      3.760631
  C     -10.017384      1.002571      2.571907
  C     -10.686138      0.189026      1.626604
  C     -10.048498     -0.108863      0.441697
  C      -8.745016      0.387328      0.213410
  N      -8.086375      1.157860      1.068941
  C      -8.718637      1.473814      2.224689
  C      -2.146564     -1.093483      4.214138
  C      -1.666670     -0.478293      2.885500
  C      -2.032167     -1.367928      1.708580
  O      -1.801066     -0.693973      0.446146
  C      -2.760009      0.108212     -0.025731
  N      -3.896559      0.300403      0.626512
  C      -4.838904      1.088740      0.025006
  N      -4.746339      1.704713     -1.134009
  C      -3.562332      1.539834     -1.804863
  C      -3.354758      2.169136     -3.054500
  C      -2.151972      1.977508     -3.698835
  C      -1.164666      1.163548     -3.094375
  N      -1.319647      0.553958     -1.927070
  C      -2.502154      0.739925     -1.293536
  C      -6.478084      1.182748      6.545830
  C      -6.868721     -0.095812      7.311917
  C      -8.057320     -0.781870      6.671040
  O      -7.605261     -1.186826      5.346912
  C      -8.496049     -1.752669      4.529962
  N      -9.737057     -1.965700      4.918834
  C     -10.567389     -2.566252      4.023936
  N     -10.276513     -2.997028      2.812606
  C      -8.989217     -2.779659      2.401025
  C      -8.563579     -3.194892      1.117116
  C      -7.274119     -2.912018      0.720107
  C      -6.414962     -2.220158      1.600251
  N      -6.767288     -1.839011      2.821481
  C      -8.032619     -2.119586      3.219702
  H      -3.193697      3.824617      2.300651
  H      -4.405107      2.535658      2.338147
  H      -4.756007      5.271793      3.696205
  H      -5.384558      4.826026      2.107514
  H      -7.109051      4.650696      3.946295
  H      -6.125873      3.391022      4.727709
  H     -10.383503      2.381156      5.509313
  H     -11.683849     -0.180708      1.860514
  H     -10.527945     -0.729177     -0.316457
  H      -8.224320      0.140638     -0.717312
  H      -1.407331     -1.824127      4.584383
  H      -3.083751     -1.641605      4.036662
  H      -0.584133     -0.284873      2.898808
  H      -2.164997      0.493304      2.746054
  H      -3.088129     -1.667309      1.769379
  H      -1.402983     -2.265695      1.654002
  H      -5.783100      1.209393      0.572539
  H      -4.152099      2.786279     -3.472016
  H      -1.950405      2.442302     -4.664802
  H      -0.205985      1.008851     -3.597659
  H      -6.757316      1.062140      5.492946
  H      -7.048592      2.049119      6.926682
  H      -6.014475     -0.790816      7.309638
  H      -7.110362      0.123660      8.362509
  H      -8.924941     -0.114187      6.564589
  H      -8.375982     -1.675053      7.226099
  H     -11.595881     -2.707460      4.369533
  H      -9.271237     -3.717229      0.474174
  H      -6.910680     -3.204772     -0.265606
  H      -5.402139     -1.954269      1.284102
  N      -4.824200      0.283851      3.677907
  H      -4.547199      0.363517      2.681798
  H      -5.533038     -0.478138      3.725788
98
Coordinates from ORCA-job orca E -6478.237120983007
  N      -3.413729      2.876858      4.149860
  Mo     -3.882947      1.204791      5.053099
  N      -5.064112      1.471912      6.584080
  C      -4.574240      1.940067      7.877729
  C      -3.364059      2.828349      7.633667
  N      -2.495929      2.181996      6.617439
  C      -1.681997      3.156404      5.849714
  C      -2.559165      3.856058      4.826157
  C      -1.671213      1.106162      7.217136
  C      -1.262217      0.134849      6.129767
  N      -2.409813     -0.106826      5.263928
  H      -1.913592      4.363829      4.088011
  H      -3.170286      4.644621      5.302684
  H      -0.904687      2.585969      5.323943
  H      -1.189063      3.876857      6.524591
  H      -0.927039     -0.810754      6.592727
  H      -0.402518      0.518780      5.546310
  H      -2.297937      0.587486      7.955123
  H      -0.797710      1.527200      7.743460
  H      -5.355658      2.532618      8.384812
  H      -4.333960      1.093579      8.546382
  H      -3.705063      3.787215      7.221059
  H      -2.800746      3.032302      8.560109
  C      -3.992146      3.379748      2.898176
  C      -5.093382      4.435522      3.072734
  C      -6.337940      3.913257      3.761165
  O      -6.901005      2.890326      2.897045
  C      -8.097564      2.396877      3.226508
  N      -8.694301      2.752338      4.348327
  C      -9.925409      2.219377      4.588809
  N     -10.617358      1.401288      3.825499
  C     -10.011099      1.033937      2.653041
  C     -10.680120      0.190937      1.734395
  C     -10.037103     -0.156774      0.566517
  C      -8.728080      0.319868      0.329274
  N      -8.069342      1.116999      1.159800
  C      -8.706576      1.481141      2.297565
  C      -2.148301     -1.090287      4.204508
  C      -1.672161     -0.465455      2.879082
  C      -2.025574     -1.355274      1.698401
  O      -1.789737     -0.679179      0.438869
  C      -2.751506      0.116053     -0.037877
  N      -3.891232      0.300270      0.610894
  C      -4.835186      1.086549      0.010997
  N      -4.740907      1.708170     -1.145143
  C      -3.554734      1.548662     -1.814383
  C      -3.346372      2.182452     -3.061622
  C      -2.141251      1.998018     -3.704171
  C      -1.152587      1.186571     -3.100292
  N      -1.308410      0.572210     -1.935419
  C      -2.493155      0.751158     -1.303825
  C      -6.495089      1.186817      6.519134
  C      -6.895570     -0.093236      7.278715
  C      -8.081287     -0.774738      6.629699
  O      -7.620820     -1.182192      5.307944
  C      -8.501972     -1.763915      4.492853
  N      -9.743406     -1.982376      4.878002
  C     -10.564780     -2.600434      3.986680
  N     -10.263374     -3.047721      2.784002
  C      -8.976007     -2.823649      2.375571
  C      -8.541790     -3.252044      1.098725
  C      -7.255374     -2.955707      0.700401
  C      -6.408446     -2.237884      1.572502
  N      -6.767309     -1.846225      2.788591
  C      -8.029441     -2.140111      3.188020
  H      -3.175366      3.808406      2.290813
  H      -4.403656      2.535887      2.332482
  H      -4.719473      5.295848      3.650313
  H      -5.363534      4.818925      2.075869
  H      -7.085821      4.703253      3.914151
  H      -6.102415      3.470709      4.743239
  H     -10.384946      2.524470      5.534429
  H     -11.682689     -0.163377      1.973387
  H     -10.516780     -0.803062     -0.169672
  H      -8.202581      0.033029     -0.586283
  H      -1.402716     -1.815880      4.571424
  H      -3.080114     -1.645874      4.022608
  H      -0.591694     -0.261270      2.894094
  H      -2.180566      0.500903      2.742150
  H      -3.080696     -1.658537      1.753277
  H      -1.393917     -2.251208      1.647573
  H      -5.779373      1.202224      0.559495
  H      -4.144668      2.797328     -3.479098
  H      -1.939119      2.466482     -4.668380
  H      -0.191963      1.038289     -3.601724
  H      -6.766187      1.071771      5.463413
  H      -7.065570      2.054336      6.898177
  H      -6.043109     -0.790625      7.278494
  H      -7.143476      0.124320      8.328725
  H      -8.945966     -0.104336      6.516287
  H      -8.408074     -1.667185      7.181674
  H     -11.595373     -2.739419      4.326851
  H      -9.242590     -3.792975      0.461683
  H      -6.885464     -3.257381     -0.280047
  H      -5.399528     -1.959448      1.254202
  N      -4.830242      0.285842      3.659334
  H      -4.556055      0.371448      2.662358
  H      -5.548103     -0.468254      3.702446
98
Coordinates from ORCA-job orca E -6478.237300285721
  N      -3.413868      2.869341      4.144087
  Mo     -3.888815      1.197249      5.044485
  N      -5.074481      1.462853      6.571736
  C      -4.589158      1.936489      7.866460
  C      -3.375536      2.819853      7.623626
  N      -2.506248      2.164453      6.612529
  C      -1.682349      3.133018      5.847189
  C      -2.551246      3.840277      4.821801
  C      -1.690246      1.084917      7.220161
  C      -1.277112      0.112626      6.134472
  N      -2.416455     -0.116630      5.255695
  H      -1.900772      4.345421      4.086102
  H      -3.158049      4.632747      5.297894
  H      -0.907805      2.556724      5.323390
  H      -1.184008      3.847404      6.524543
  H      -0.951323     -0.836964      6.595317
  H      -0.409901      0.496490      5.561979
  H      -2.327173      0.570622      7.952279
  H      -0.819703      1.503743      7.752746
  H      -5.373379      2.528006      8.369485
  H      -4.349813      1.091179      8.537027
  H      -3.708224      3.778433      7.204291
  H      -2.813714      3.024306      8.550857
  C      -3.987887      3.376631      2.893386
  C      -5.073688      4.448583      3.067657
  C      -6.328059      3.948338      3.756489
  O      -6.901382      2.927688      2.894609
  C      -8.096398      2.439300      3.233252
  N      -8.691097      2.816006      4.348899
  C      -9.919234      2.285854      4.602869
  N     -10.612321      1.454401      3.855499
  C     -10.007741      1.064511      2.688516
  C     -10.676967      0.203005      1.788249
  C     -10.034080     -0.170273      0.627598
  C      -8.724303      0.298967      0.380312
  N      -8.067074      1.113993      1.193179
  C      -8.704566      1.503690      2.322811
  C      -2.149191     -1.090290      4.188738
  C      -1.655508     -0.452149      2.877703
  C      -1.970778     -1.338825      1.683312
  O      -1.739086     -0.644976      0.433517
  C      -2.719021      0.122670     -0.048379
  N      -3.865494      0.274276      0.596471
  C      -4.825899      1.041194     -0.000118
  N      -4.742835      1.672659     -1.151676
  C      -3.552255      1.542675     -1.819836
  C      -3.356991      2.186547     -3.064463
  C      -2.147315      2.032716     -3.707021
  C      -1.141404      1.241224     -3.105904
  N      -1.284399      0.618481     -1.943673
  C      -2.473284      0.767878     -1.312042
  C      -6.507749      1.193390      6.496599
  C      -6.926675     -0.077391      7.262005
  C      -8.113940     -0.756336      6.614263
  O      -7.650033     -1.176974      5.298069
  C      -8.523433     -1.774350      4.487678
  N      -9.762938     -2.003467      4.871772
  C     -10.573782     -2.640759      3.984542
  N     -10.261728     -3.101552      2.790349
  C      -8.975983     -2.867347      2.383212
  C      -8.531843     -3.307074      1.114689
  C      -7.249578     -2.994900      0.715115
  C      -6.416821     -2.248984      1.578395
  N      -6.784636     -1.848546      2.787789
  C      -8.042316     -2.158476      3.187803
  H      -3.167581      3.793585      2.282940
  H      -4.411948      2.536814      2.331339
  H      -4.685808      5.304349      3.642984
  H      -5.338071      4.831934      2.069397
  H      -7.065530      4.749690      3.900416
  H      -6.105157      3.505880      4.741792
  H     -10.376419      2.608300      5.543407
  H     -11.680283     -0.145405      2.034632
  H     -10.515206     -0.831510     -0.093317
  H      -8.196058     -0.010849     -0.526255
  H      -1.410871     -1.824091      4.554157
  H      -3.082082     -1.637735      3.990363
  H      -0.578809     -0.231603      2.916126
  H      -2.175622      0.506850      2.734198
  H      -3.018813     -1.668305      1.722659
  H      -1.317250     -2.218358      1.630391
  H      -5.769457      1.134328      0.552324
  H      -4.168467      2.784423     -3.480389
  H      -1.954564      2.509645     -4.669136
  H      -0.177418      1.117408     -3.607394
  H      -6.769860      1.076109      5.438534
  H      -7.073769      2.069137      6.864136
  H      -6.081364     -0.783809      7.269950
  H      -7.176696      0.151039      8.309296
  H      -8.976879     -0.085291      6.489617
  H      -8.445974     -1.643190      7.171248
  H     -11.603559     -2.784479      4.321966
  H      -9.224413     -3.867277      0.484954
  H      -6.871767     -3.303933     -0.259221
  H      -5.413425     -1.955266      1.256557
  N      -4.835728      0.285448      3.644271
  H      -4.565662      0.376786      2.647039
  H      -5.543105     -0.478885      3.685880
98
Coordinates from ORCA-job orca E -6478.237383451782
  N      -3.403811      2.852385      4.124750
  Mo     -3.910251      1.189149      5.026448
  N      -5.098265      1.477469      6.546763
  C      -4.611538      1.946170      7.843481
  C      -3.382447      2.808218      7.604064
  N      -2.520678      2.135436      6.597365
  C      -1.676572      3.089285      5.835394
  C      -2.528406      3.809386      4.804993
  C      -1.723050      1.043852      7.208449
  C      -1.319319      0.067053      6.122371
  N      -2.460111     -0.149051      5.242293
  H      -1.867410      4.305318      4.072373
  H      -3.124943      4.611283      5.278884
  H      -0.907932      2.500626      5.316719
  H      -1.170065      3.795876      6.514772
  H      -1.003725     -0.886194      6.581471
  H      -0.447439      0.444131      5.552695
  H      -2.370153      0.536905      7.936656
  H      -0.849492      1.450949      7.744815
  H      -5.389783      2.547696      8.343072
  H      -4.386378      1.097520      8.514979
  H      -3.696642      3.771323      7.180727
  H      -2.819300      3.004820      8.532114
  C      -3.971727      3.371235      2.876539
  C      -5.032924      4.466574      3.052821
  C      -6.295611      3.993420      3.744093
  O      -6.887807      2.980640      2.886679
  C      -8.079785      2.494927      3.237012
  N      -8.675228      2.892707      4.345605
  C      -9.898436      2.359536      4.613319
  N     -10.584748      1.502895      3.888133
  C      -9.976844      1.087229      2.731618
  C     -10.633381      0.185724      1.861633
  C      -9.983125     -0.219432      0.715484
  C      -8.680635      0.264023      0.449857
  N      -8.036401      1.115569      1.234363
  C      -8.680084      1.531923      2.351326
  C      -2.202448     -1.119045      4.169928
  C      -1.699751     -0.476617      2.865346
  C      -2.025394     -1.347550      1.662099
  O      -1.790939     -0.639759      0.420490
  C      -2.760656      0.150809     -0.045086
  N      -3.899001      0.319378      0.611030
  C      -4.847215      1.114255      0.031353
  N      -4.760595      1.757063     -1.113101
  C      -3.579329      1.608301     -1.793426
  C      -3.381124      2.262092     -3.032723
  C      -2.181167      2.088150     -3.688619
  C      -1.187990      1.266397     -3.106355
  N      -1.333828      0.634699     -1.949477
  C      -2.512900      0.804193     -1.304387
  C      -6.535614      1.232415      6.462198
  C      -6.982205     -0.021612      7.239010
  C      -8.163679     -0.700203      6.578453
  O      -7.671103     -1.150812      5.283712
  C      -8.518296     -1.778764      4.468538
  N      -9.763654     -2.015863      4.827157
  C     -10.541285     -2.689580      3.936588
  N     -10.191899     -3.176838      2.763127
  C      -8.899546     -2.934722      2.383169
  C      -8.416331     -3.400865      1.137985
  C      -7.125196     -3.088675      0.768544
  C      -6.323869     -2.311342      1.636362
  N      -6.731567     -1.880559      2.822391
  C      -7.997249     -2.192696      3.193736
  H      -3.145710      3.771163      2.261416
  H      -4.415956      2.538806      2.318711
  H      -4.625091      5.313313      3.626489
  H      -5.291103      4.854949      2.055173
  H      -7.017217      4.809334      3.886842
  H      -6.084139      3.547890      4.729226
  H     -10.357661      2.700512      5.546059
  H     -11.631349     -0.170247      2.122173
  H     -10.453265     -0.916361      0.021017
  H      -8.145327     -0.068749     -0.444557
  H      -1.475242     -1.866002      4.531312
  H      -3.143043     -1.650762      3.965351
  H      -0.621011     -0.266769      2.906813
  H      -2.210374      0.488710      2.728833
  H      -3.076403     -1.667778      1.699222
  H      -1.379179     -2.231788      1.596882
  H      -5.782387      1.222554      0.595359
  H      -4.182837      2.883111     -3.433933
  H      -1.986238      2.571747     -4.646848
  H      -0.232160      1.125266     -3.619213
  H      -6.789515      1.105251      5.403044
  H      -7.090639      2.121821      6.812613
  H      -6.145196     -0.737109      7.273122
  H      -7.247366      0.225256      8.277847
  H      -9.017742     -0.025064      6.418405
  H      -8.516134     -1.572178      7.146063
  H     -11.576817     -2.841568      4.251290
  H      -9.086957     -3.982045      0.501523
  H      -6.716191     -3.420844     -0.185823
  H      -5.312614     -2.020727      1.337208
  N      -4.868908      0.291496      3.624934
  H      -4.596277      0.375326      2.628247
  H      -5.588385     -0.461028      3.668276
98
Coordinates from ORCA-job orca E -6478.237591558477
  N      -3.401292      2.865000      4.122156
  Mo     -3.911363      1.198285      5.017673
  N      -5.104894      1.485856      6.533155
  C      -4.623230      1.946008      7.834236
  C      -3.394225      2.810035      7.604647
  N      -2.528773      2.145398      6.597489
  C      -1.684544      3.104599      5.843801
  C      -2.533860      3.823390      4.810773
  C      -1.728866      1.052445      7.202098
  C      -1.320053      0.083504      6.109926
  N      -2.463081     -0.140556      5.233669
  H      -1.871083      4.323176      4.082514
  H      -3.134531      4.622575      5.284240
  H      -0.909742      2.522399      5.327923
  H      -1.186582      3.813426      6.527145
  H      -0.994809     -0.868476      6.564457
  H      -0.452803      0.469378      5.539475
  H      -2.372007      0.535061      7.926756
  H      -0.857282      1.458755      7.742489
  H      -5.403082      2.546051      8.333478
  H      -4.402520      1.093673      8.502854
  H      -3.711331      3.775094      7.186876
  H      -2.833839      3.003185      8.535139
  C      -3.972411      3.395943      2.879351
  C      -5.030642      4.490338      3.069368
  C      -6.288060      4.008079      3.758936
  O      -6.891092      3.012622      2.891262
  C      -8.072295      2.507457      3.252786
  N      -8.661462      2.887762      4.372596
  C      -9.874954      2.334314      4.649266
  N     -10.554208      1.466841      3.928925
  C      -9.951692      1.067379      2.764375
  C     -10.599562      0.153475      1.899922
  C      -9.955446     -0.232908      0.743628
  C      -8.668905      0.284177      0.460381
  N      -8.031892      1.146814      1.239546
  C      -8.668983      1.542534      2.368353
  C      -2.206760     -1.115194      4.165005
  C      -1.698690     -0.480564      2.857855
  C      -2.028037     -1.353964      1.657731
  O      -1.784843     -0.650342      0.413513
  C      -2.743085      0.151941     -0.059532
  N      -3.887476      0.333903      0.583066
  C      -4.822368      1.134413     -0.013924
  N      -4.719339      1.768459     -1.161502
  C      -3.530694      1.609434     -1.825147
  C      -3.312226      2.256224     -3.064541
  C      -2.105257      2.069914     -3.703147
  C      -1.124777      1.243086     -3.103690
  N      -1.289213      0.618745     -1.945734
  C      -2.475416      0.799947     -1.317388
  C      -6.542793      1.235450      6.447714
  C      -6.983217     -0.020377      7.223932
  C      -8.171679     -0.699007      6.571225
  O      -7.698028     -1.139967      5.267480
  C      -8.548415     -1.796868      4.476652
  N      -9.773408     -2.077785      4.872678
  C     -10.550570     -2.785812      4.007833
  N     -10.219901     -3.258957      2.822637
  C      -8.951010     -2.967673      2.402313
  C      -8.489649     -3.415107      1.140912
  C      -7.220670     -3.062526      0.735006
  C      -6.418734     -2.264828      1.582960
  N      -6.807151     -1.847226      2.781093
  C      -8.051328     -2.197439      3.188640
  H      -3.147274      3.801429      2.265203
  H      -4.418648      2.568484      2.314782
  H      -4.620916      5.328657      3.652735
  H      -5.291301      4.893634      2.078614
  H      -7.005078      4.823628      3.924200
  H      -6.072698      3.545499      4.733401
  H     -10.331092      2.662161      5.589317
  H     -11.585347     -0.223407      2.173847
  H     -10.418443     -0.938200      0.052110
  H      -8.141292     -0.027912     -0.446806
  H      -1.484382     -1.864365      4.532126
  H      -3.149842     -1.643968      3.961319
  H      -0.618719     -0.276657      2.902019
  H      -2.203335      0.487825      2.716768
  H      -3.080572     -1.669963      1.692128
  H      -1.383187     -2.240548      1.596626
  H      -5.767632      1.248703      0.533862
  H      -4.104990      2.881895     -3.478910
  H      -1.894727      2.547845     -4.660629
  H      -0.163703      1.090593     -3.603789
  H      -6.798765      1.105551      5.389820
  H      -7.098762      2.122277      6.800378
  H      -6.145498     -0.734589      7.252235
  H      -7.240119      0.223090      8.264695
  H      -9.030203     -0.026076      6.427904
  H      -8.512292     -1.574471      7.140870
  H     -11.568423     -2.984897      4.356438
  H      -9.156518     -4.017410      0.522044
  H      -6.829366     -3.380510     -0.232862
  H      -5.424133     -1.946826      1.257631
  N      -4.865231      0.302686      3.615016
  H      -4.588449      0.390569      2.620254
  H      -5.575641     -0.459386      3.656592
98
Coordinates from ORCA-job orca E -6478.236778570210
  N      -3.406887      2.879251      4.168336
  Mo     -3.884574      1.198831      5.058058
  N      -5.066943      1.457644      6.587479
  C      -4.578464      1.909715      7.887722
  C      -3.369297      2.799965      7.654318
  N      -2.502506      2.162196      6.632452
  C      -1.684085      3.144174      5.880022
  C      -2.555358      3.851524      4.857719
  C      -1.677771      1.079057      7.219495
  C      -1.265336      0.123510      6.118126
  N      -2.415955     -0.120080      5.255464
  H      -1.906568      4.365600      4.126800
  H      -3.167237      4.637582      5.338411
  H      -0.901142      2.581760      5.354905
  H      -1.197377      3.860051      6.564192
  H      -0.918223     -0.823899      6.567403
  H      -0.411395      0.523816      5.537780
  H      -2.302792      0.545285      7.948243
  H      -0.806704      1.495288      7.753319
  H      -5.362031      2.491903      8.402978
  H      -4.335897      1.053980      8.543958
  H      -3.711305      3.762717      7.250673
  H      -2.803574      2.995121      8.581177
  C      -3.970198      3.400006      2.915355
  C      -5.039656      4.488208      3.082001
  C      -6.315931      4.000931      3.730363
  O      -6.902092      3.020390      2.834496
  C      -8.109841      2.539550      3.141836
  N      -8.736346      2.923854      4.240232
  C      -9.974574      2.397694      4.461391
  N     -10.643534      1.550693      3.707449
  C     -10.005750      1.151348      2.562878
  C     -10.642367      0.263886      1.662574
  C      -9.968956     -0.117061      0.522566
  C      -8.665428      0.379095      0.290201
  N      -8.034324      1.215389      1.104734
  C      -8.698323      1.604389      2.219965
  C      -2.158876     -1.097410      4.188553
  C      -1.680664     -0.469490      2.865118
  C      -2.024357     -1.359963      1.681932
  O      -1.800045     -0.672688      0.424502
  C      -2.766681      0.121935     -0.045466
  N      -3.906643      0.302469      0.604720
  C      -4.851137      1.092216      0.006704
  N      -4.760833      1.716792     -1.147389
  C      -3.575823      1.560114     -1.818166
  C      -3.369550      2.198046     -3.063715
  C      -2.165495      2.014406     -3.707830
  C      -1.175240      1.199590     -3.107438
  N      -1.328149      0.583620     -1.943605
  C      -2.512092      0.761468     -1.309992
  C      -6.498596      1.169321      6.522526
  C      -6.893106     -0.106462      7.291003
  C      -8.082957     -0.797353      6.654027
  O      -7.636833     -1.202515      5.328872
  C      -8.499775     -1.862550      4.553664
  N      -9.711377     -2.157842      4.980270
  C     -10.512619     -2.849828      4.124062
  N     -10.220922     -3.283998      2.913186
  C      -8.968354     -2.972258      2.458904
  C      -8.552206     -3.370679      1.164551
  C      -7.300714     -2.997171      0.724128
  C      -6.468971     -2.233764      1.572661
  N      -6.814057     -1.860557      2.799687
  C      -8.042600     -2.227421      3.240511
  H      -3.138575      3.811058      2.313885
  H      -4.398460      2.567794      2.344358
  H      -4.649962      5.325210      3.681239
  H      -5.273311      4.898485      2.087207
  H      -7.033973      4.817745      3.886018
  H      -6.126651      3.527953      4.705949
  H     -10.462400      2.729539      5.384978
  H     -11.643865     -0.094467      1.896446
  H     -10.421893     -0.802265     -0.195782
  H      -8.120476      0.076004     -0.608999
  H      -1.418363     -1.830175      4.552544
  H      -3.095354     -1.645787      4.004769
  H      -0.601661     -0.256743      2.887159
  H      -2.195606      0.493586      2.724997
  H      -3.075000     -1.680076      1.736019
  H      -1.376202     -2.244860      1.623983
  H      -5.794800      1.204136      0.558482
  H      -4.169147      2.815242     -3.477768
  H      -1.964371      2.486159     -4.670411
  H      -0.216113      1.049207     -3.611869
  H      -6.769000      1.041744      5.468671
  H      -7.069935      2.037546      6.895252
  H      -6.040088     -0.802395      7.289960
  H      -7.131708      0.115284      8.341257
  H      -8.955805     -0.136538      6.547761
  H      -8.393629     -1.689172      7.216461
  H     -11.518741     -3.065497      4.500445
  H      -9.237859     -3.950782      0.547529
  H      -6.945817     -3.275729     -0.270227
  H      -5.486620     -1.901991      1.223468
  N      -4.840617      0.294436      3.663845
  H      -4.581752      0.397253      2.664776
  H      -5.551540     -0.466980      3.711795
98
Coordinates from ORCA-job orca E -6478.237650157230
  N      -3.410977      2.860998      4.124347
  Mo     -3.912649      1.191312      5.019790
  N      -5.111550      1.471584      6.532492
  C      -4.635702      1.932127      7.835169
  C      -3.411986      2.805213      7.608724
  N      -2.540400      2.147565      6.602445
  C      -1.700309      3.112695      5.850791
  C      -2.551580      3.825461      4.815006
  C      -1.736258      1.059818      7.210187
  C      -1.317512      0.093211      6.121039
  N      -2.455090     -0.137721      5.239678
  H      -1.889910      4.328674      4.087875
  H      -3.158488      4.621102      5.285948
  H      -0.920391      2.534993      5.337337
  H      -1.209156      3.825086      6.535400
  H      -0.990005     -0.856830      6.579143
  H      -0.449215      0.481924      5.553898
  H      -2.379878      0.539493      7.932219
  H      -0.869101      1.471041      7.753932
  H      -5.420139      2.526643      8.334101
  H      -4.410921      1.080047      8.502343
  H      -3.734464      3.768619      7.191715
  H      -2.854764      3.000760      8.540516
  C      -3.974833      3.383600      2.874152
  C      -5.022574      4.492914      3.045082
  C      -6.291260      4.041255      3.737207
  O      -6.915778      3.048296      2.881674
  C      -8.103209      2.571735      3.258960
  N      -8.671124      2.980609      4.378937
  C      -9.886506      2.448145      4.683824
  N     -10.584810      1.571622      3.993678
  C     -10.007678      1.146306      2.826121
  C     -10.680437      0.222619      1.991394
  C     -10.067451     -0.182920      0.825642
  C      -8.786965      0.325491      0.503062
  N      -8.124704      1.192850      1.256228
  C      -8.729505      1.604758      2.396420
  C      -2.184297     -1.109273      4.171804
  C      -1.680985     -0.471663      2.864017
  C      -1.987708     -1.356977      1.666771
  O      -1.744073     -0.658409      0.420409
  C      -2.719802      0.110179     -0.069972
  N      -3.881558      0.246442      0.551601
  C      -4.834494      1.012605     -0.060414
  N      -4.732928      1.655011     -1.203777
  C      -3.527544      1.540932     -1.847055
  C      -3.310483      2.198286     -3.081002
  C      -2.086543      2.057612     -3.698625
  C      -1.088010      1.265393     -3.083840
  N      -1.250627      0.632111     -1.930385
  C      -2.453565      0.768547     -1.322647
  C      -6.546637      1.209922      6.444359
  C      -6.981496     -0.051318      7.215895
  C      -8.160361     -0.733875      6.552250
  O      -7.674544     -1.159093      5.247376
  C      -8.510830     -1.828420      4.452882
  N      -9.738636     -2.112523      4.838287
  C     -10.509179     -2.816491      3.964349
  N     -10.172628     -3.275605      2.775324
  C      -8.901553     -2.977626      2.364736
  C      -8.436392     -3.406114      1.098235
  C      -7.165882     -3.046792      0.701931
  C      -6.365083     -2.265377      1.566309
  N      -6.757137     -1.864409      2.768732
  C      -8.004178     -2.218403      3.165505
  H      -3.143469      3.774792      2.259642
  H      -4.425531      2.554347      2.316823
  H      -4.603880      5.334649      3.618094
  H      -5.273066      4.886572      2.047412
  H      -6.992731      4.872792      3.891314
  H      -6.084952      3.585809      4.718827
  H     -10.325328      2.801588      5.622247
  H     -11.662291     -0.144074      2.293351
  H     -10.550856     -0.896052      0.156485
  H      -8.285737      0.001276     -0.414136
  H      -1.452422     -1.847217      4.542034
  H      -3.119235     -1.651689      3.967356
  H      -0.605131     -0.249215      2.912179
  H      -2.201761      0.486610      2.716361
  H      -3.035496     -1.688127      1.694844
  H      -1.330262     -2.234193      1.616803
  H      -5.791859      1.090212      0.472374
  H      -4.117498      2.795650     -3.507713
  H      -1.876396      2.545540     -4.651273
  H      -0.113386      1.149642     -3.566805
  H      -6.796961      1.078436      5.385723
  H      -7.109745      2.092934      6.795932
  H      -6.138877     -0.759834      7.244938
  H      -7.246527      0.185571      8.256931
  H      -9.021268     -0.064043      6.407746
  H      -8.500307     -1.615148      7.113689
  H     -11.526722     -3.024985      4.307566
  H      -9.102074     -3.997709      0.466768
  H      -6.772561     -3.348752     -0.269599
  H      -5.368987     -1.942897      1.249738
  N      -4.860378      0.287273      3.617263
  H      -4.584680      0.373768      2.621029
  H      -5.571906     -0.472989      3.661771
98
Coordinates from ORCA-job orca E -6478.236370784353
  N      -3.359609      2.850644      4.107945
  Mo     -3.909844      1.194623      4.999948
  N      -5.131507      1.499886      6.488527
  C      -4.667546      1.954724      7.799249
  C      -3.422347      2.802166      7.591118
  N      -2.545622      2.122424      6.600759
  C      -1.674913      3.071997      5.861523
  C      -2.494264      3.800327      4.809863
  C      -1.771815      1.020480      7.225913
  C      -1.356132      0.043471      6.144513
  N      -2.484929     -0.163620      5.246146
  H      -1.811287      4.291925      4.094418
  H      -3.097294      4.606717      5.268754
  H      -0.896449      2.478581      5.362816
  H      -1.181087      3.773253      6.555559
  H      -1.052219     -0.912351      6.605633
  H      -0.473539      0.418554      5.590403
  H      -2.439883      0.518524      7.938295
  H      -0.905878      1.418058      7.781455
  H      -5.449766      2.561025      8.286474
  H      -4.466005      1.098231      8.468187
  H      -3.713797      3.770228      7.163443
  H      -2.877239      2.988598      8.532121
  C      -3.893360      3.369532      2.846101
  C      -4.934682      4.486655      2.996603
  C      -6.204501      4.049780      3.696937
  O      -6.804345      3.015285      2.872197
  C      -7.987043      2.533707      3.256339
  N      -8.578881      2.986059      4.345526
  C      -9.787395      2.446914      4.659095
  N     -10.462765      1.533711      3.994234
  C      -9.860063      1.063714      2.855320
  C     -10.508124      0.102066      2.046598
  C      -9.868427     -0.348557      0.911230
  C      -8.580318      0.141451      0.602519
  N      -7.942244      1.046906      1.329715
  C      -8.579296      1.513143      2.431247
  C      -2.224275     -1.131964      4.172560
  C      -1.716364     -0.482488      2.873435
  C      -2.061528     -1.335130      1.661985
  O      -1.835885     -0.614540      0.426503
  C      -2.803756      0.186813     -0.023393
  N      -3.936377      0.358433      0.642469
  C      -4.882251      1.166858      0.076501
  N      -4.795530      1.824105     -1.059322
  C      -3.620287      1.671478     -1.749618
  C      -3.424427      2.337732     -2.982744
  C      -2.231491      2.158361     -3.650337
  C      -1.242803      1.319030     -3.085639
  N      -1.386416      0.676331     -1.934527
  C      -2.558941      0.850978     -1.277884
  C      -6.571497      1.284293      6.366196
  C      -7.061422      0.041123      7.135226
  C      -8.246811     -0.618014      6.460500
  O      -7.752841     -1.078057      5.170114
  C      -8.578372     -1.775231      4.389289
  N      -9.802497     -2.069181      4.777124
  C     -10.549395     -2.828771      3.929649
  N     -10.186767     -3.345181      2.772550
  C      -8.917106     -3.042339      2.361404
  C      -8.419424     -3.538663      1.133695
  C      -7.156341     -3.162514      0.727526
  C      -6.395226     -2.298576      1.546011
  N      -6.811717     -1.843835      2.720149
  C      -8.051213     -2.212989      3.124665
  H      -3.049976      3.746468      2.240348
  H      -4.346667      2.539733      2.290539
  H      -4.516015      5.338511      3.555325
  H      -5.181016      4.858018      1.989889
  H      -6.917346      4.877458      3.815725
  H      -6.000335      3.627531      4.694776
  H     -10.246834      2.839228      5.571016
  H     -11.496282     -0.255685      2.340077
  H     -10.337845     -1.083307      0.258321
  H      -8.053484     -0.227082     -0.281852
  H      -1.502716     -1.884466      4.534278
  H      -3.167277     -1.656676      3.959969
  H      -0.634572     -0.287106      2.911842
  H      -2.213824      0.491362      2.749926
  H      -3.115162     -1.646960      1.705854
  H      -1.423296     -2.223511      1.578175
  H      -5.807935      1.283650      0.651697
  H      -4.222257      2.971851     -3.370009
  H      -2.038348      2.651280     -4.604407
  H      -0.292278      1.173664     -3.607505
  H      -6.798836      1.159243      5.300011
  H      -7.116527      2.186657      6.700138
  H      -6.240508     -0.692638      7.184128
  H      -7.337284      0.294812      8.169936
  H      -9.091261      0.067613      6.290454
  H      -8.615818     -1.483177      7.027061
  H     -11.569456     -3.029229      4.266760
  H      -9.054613     -4.197419      0.540939
  H      -6.737663     -3.513889     -0.215124
  H      -5.406415     -1.963867      1.218332
  N      -4.854539      0.303424      3.585289
  H      -4.555662      0.365818      2.596967
  H      -5.579287     -0.441893      3.625559
98
Coordinates from ORCA-job orca E -6478.237861906608
  N      -3.402087      2.868921      4.128637
  Mo     -3.914719      1.196738      5.014841
  N      -5.116366      1.473389      6.525412
  C      -4.639849      1.924990      7.831842
  C      -3.413617      2.795581      7.611596
  N      -2.542032      2.138159      6.603888
  C      -1.696596      3.105824      5.860795
  C      -2.542734      3.827271      4.826727
  C      -1.743149      1.043943      7.208568
  C      -1.327670      0.080855      6.114974
  N      -2.466376     -0.142744      5.232693
  H      -1.877982      4.334182      4.104944
  H      -3.150377      4.621005      5.300665
  H      -0.915704      2.529351      5.347107
  H      -1.205748      3.811746      6.552224
  H      -1.001229     -0.871933      6.567442
  H      -0.459176      0.471862      5.549768
  H      -2.391534      0.523995      7.926456
  H      -0.875487      1.449640      7.755545
  H      -5.424008      2.515184      8.335854
  H      -4.414605      1.067119      8.491399
  H      -3.730559      3.761633      7.196761
  H      -2.857120      2.984915      8.545186
  C      -3.955488      3.395150      2.876093
  C      -5.001394      4.506185      3.044086
  C      -6.274783      4.056759      3.728360
  O      -6.887483      3.057545      2.871003
  C      -8.076271      2.576131      3.238468
  N      -8.664766      2.997191      4.342990
  C      -9.878687      2.457460      4.638800
  N     -10.558403      1.564681      3.950513
  C      -9.960325      1.128005      2.797123
  C     -10.611367      0.186608      1.965587
  C      -9.976359     -0.231656      0.815687
  C      -8.694223      0.278967      0.508526
  N      -8.052067      1.163387      1.258808
  C      -8.680114      1.590545      2.380812
  C      -2.203343     -1.114982      4.162841
  C      -1.693206     -0.480083      2.856417
  C      -2.020306     -1.355685      1.656808
  O      -1.778355     -0.655552      0.411396
  C      -2.740726      0.138967     -0.062901
  N      -3.883630      0.315995      0.582889
  C      -4.821959      1.115530     -0.008689
  N      -4.721656      1.754964     -1.153512
  C      -3.535255      1.597664     -1.822805
  C      -3.321766      2.247517     -3.061479
  C      -2.117365      2.063338     -3.705947
  C      -1.134640      1.235585     -3.112951
  N      -1.294499      0.608457     -1.955715
  C      -2.478312      0.787714     -1.321603
  C      -6.553109      1.223107      6.432293
  C      -6.997342     -0.033206      7.207255
  C      -8.181981     -0.712387      6.550509
  O      -7.702250     -1.146905      5.246774
  C      -8.533450     -1.838538      4.466460
  N      -9.751998     -2.142998      4.864531
  C     -10.515279     -2.870597      4.003385
  N     -10.179054     -3.333852      2.815839
  C      -8.916592     -3.016529      2.393191
  C      -8.452161     -3.446283      1.127166
  C      -7.192386     -3.064426      0.716893
  C      -6.401386     -2.259680      1.567943
  N      -6.791506     -1.858841      2.771038
  C      -8.028182     -2.233562      3.179985
  H      -3.119280      3.785537      2.267847
  H      -4.405463      2.568034      2.314453
  H      -4.584534      5.346702      3.620311
  H      -5.245391      4.900149      2.045192
  H      -6.979423      4.887438      3.872059
  H      -6.077189      3.604271      4.713194
  H     -10.335133      2.821806      5.564422
  H     -11.595222     -0.183272      2.257233
  H     -10.443739     -0.956987      0.148825
  H      -8.173187     -0.059004     -0.392107
  H      -1.478393     -1.860397      4.532065
  H      -3.143326     -1.647910      3.956448
  H      -0.613332     -0.276414      2.900914
  H      -2.197097      0.488073      2.714308
  H      -3.072567     -1.672383      1.692091
  H      -1.375736     -2.241880      1.597286
  H      -5.761156      1.230543      0.547279
  H      -4.115970      2.873473     -3.470587
  H      -1.910530      2.543749     -4.663235
  H      -0.175429      1.085403     -3.617138
  H      -6.800702      1.092156      5.372325
  H      -7.111201      2.110938      6.780691
  H      -6.159867     -0.748233      7.236592
  H      -7.257616      0.209025      8.248277
  H      -9.041321     -0.040583      6.403994
  H      -8.523569     -1.589231      7.117216
  H     -11.527124     -3.091779      4.354872
  H      -9.109941     -4.057237      0.507535
  H      -6.799531     -3.366487     -0.254573
  H      -5.414268     -1.920203      1.239830
  N      -4.869328      0.303261      3.609732
  H      -4.593303      0.386165      2.613996
  H      -5.584687     -0.451727      3.655705
98
Coordinates from ORCA-job orca E -6478.237785998761
  N      -3.383374      2.858902      4.113628
  Mo     -3.908907      1.193076      5.002230
  N      -5.132830      1.480513      6.493522
  C      -4.677477      1.938645      7.803996
  C      -3.445613      2.806054      7.599486
  N      -2.559129      2.146695      6.608143
  C      -1.703532      3.108848      5.870804
  C      -2.534409      3.822398      4.818884
  C      -1.768909      1.055468      7.227652
  C      -1.335918      0.087619      6.144986
  N      -2.461523     -0.141184      5.247552
  H      -1.857784      4.321380      4.102734
  H      -3.146932      4.621019      5.277148
  H      -0.916422      2.528535      5.371746
  H      -1.223414      3.821477      6.562967
  H      -1.017929     -0.862858      6.609022
  H      -0.458305      0.472623      5.589837
  H      -2.425093      0.536704      7.939543
  H      -0.908710      1.462658      7.785542
  H      -5.466505      2.539656      8.288168
  H      -4.471150      1.085810      8.476215
  H      -3.758001      3.771154      7.178354
  H      -2.904590      2.999284      8.541322
  C      -3.917765      3.378429      2.848983
  C      -4.951976      4.503195      2.993173
  C      -6.226034      4.079768      3.691599
  O      -6.860437      3.072496      2.860356
  C      -8.047918      2.612364      3.259422
  N      -8.604720      3.057152      4.371596
  C      -9.817096      2.535508      4.706663
  N     -10.520454      1.633373      4.055393
  C      -9.957765      1.173819      2.893790
  C     -10.639337      0.223110      2.097386
  C     -10.043875     -0.213306      0.933484
  C      -8.772124      0.291794      0.574837
  N      -8.099534      1.181554      1.292815
  C      -8.686856      1.623391      2.431275
  C      -2.180871     -1.116806      4.186194
  C      -1.678192     -0.480944      2.876900
  C      -1.992920     -1.364416      1.680778
  O      -1.768450     -0.658619      0.434454
  C      -2.754265      0.110086     -0.036428
  N      -3.908644      0.234540      0.600947
  C      -4.874113      1.000075      0.007202
  N      -4.791470      1.651558     -1.132454
  C      -3.593089      1.551570     -1.790842
  C      -3.395458      2.221223     -3.021227
  C      -2.177989      2.094484     -3.654094
  C      -1.166396      1.304163     -3.057821
  N      -1.310749      0.659484     -1.908295
  C      -2.507432      0.781942     -1.285730
  C      -6.567709      1.221324      6.384442
  C      -7.017279     -0.034891      7.156063
  C      -8.190413     -0.717814      6.481433
  O      -7.693690     -1.150754      5.183265
  C      -8.515423     -1.847683      4.396764
  N      -9.740620     -2.145044      4.781339
  C     -10.496036     -2.875286      3.915529
  N     -10.149234     -3.342190      2.732512
  C      -8.880758     -3.031618      2.323383
  C      -8.405649     -3.466364      1.063067
  C      -7.137418     -3.097422      0.668320
  C      -6.348318     -2.301367      1.528881
  N      -6.750352     -1.892716      2.725542
  C      -7.996100     -2.253595      3.119662
  H      -3.070291      3.752627      2.245703
  H      -4.370543      2.550892      2.290549
  H      -4.526244      5.351234      3.551549
  H      -5.193665      4.880768      1.987176
  H      -6.918865      4.921569      3.826039
  H      -6.024127      3.645888      4.683578
  H     -10.247175      2.920923      5.636971
  H     -11.614195     -0.137903      2.425947
  H     -10.533657     -0.947841      0.292546
  H      -8.287000     -0.055329     -0.343028
  H      -1.446579     -1.849398      4.562215
  H      -3.112534     -1.665171      3.981387
  H      -0.601431     -0.261932      2.922041
  H      -2.195973      0.479570      2.731846
  H      -3.038388     -1.701464      1.719658
  H      -1.330922     -2.237886      1.620184
  H      -5.826978      1.063887      0.550355
  H      -4.211997      2.816647     -3.433273
  H      -1.982904      2.592046     -4.604881
  H      -0.196626      1.199527     -3.552931
  H      -6.802800      1.085165      5.323033
  H      -7.132295      2.107585      6.724399
  H      -6.176961     -0.745123      7.201340
  H      -7.295892      0.208040      8.191872
  H      -9.047403     -0.045493      6.325527
  H      -8.539052     -1.595037      7.043494
  H     -11.510282     -3.099824      4.259629
  H      -9.061106     -4.071002      0.434584
  H      -6.737235     -3.403390     -0.299420
  H      -5.353799     -1.971947      1.214643
  N      -4.837532      0.289341      3.588206
  H      -4.547305      0.375895      2.596107
  H      -5.543571     -0.476602      3.624166
98
Coordinates from ORCA-job orca E -6478.237918795034
  N      -3.395716      2.838470      4.094786
  Mo     -3.934688      1.182821      4.994560
  N      -5.149126      1.487696      6.490056
  C      -4.684583      1.949656      7.796102
  C      -3.445113      2.803634      7.581575
  N      -2.569279      2.129504      6.590389
  C      -1.706518      3.078784      5.844723
  C      -2.533525      3.796112      4.792019
  C      -1.789387      1.031924      7.212717
  C      -1.368846      0.055411      6.132393
  N      -2.497404     -0.162275      5.235958
  H      -1.853687      4.283606      4.070972
  H      -3.135655      4.604081      5.247770
  H      -0.927719      2.487384      5.345550
  H      -1.215776      3.789411      6.531484
  H      -1.060567     -0.897468      6.597960
  H      -0.487842      0.429902      5.575376
  H      -2.450076      0.523487      7.927835
  H      -0.923684      1.432019      7.767241
  H      -5.466242      2.560718      8.279580
  H      -4.483580      1.098891      8.472545
  H      -3.749036      3.769424      7.156007
  H      -2.898365      2.996713      8.520174
  C      -3.920223      3.352699      2.824415
  C      -4.940213      4.491683      2.953983
  C      -6.218129      4.091940      3.658671
  O      -6.856394      3.074675      2.842703
  C      -8.044052      2.623100      3.249252
  N      -8.604754      3.093618      4.348635
  C      -9.815500      2.575991      4.693977
  N     -10.513927      1.655273      4.063284
  C      -9.947297      1.170119      2.913595
  C     -10.623601      0.199149      2.137755
  C     -10.024739     -0.260707      0.984224
  C      -8.753619      0.239602      0.617135
  N      -8.086020      1.147187      1.316306
  C      -8.677638      1.613240      2.442936
  C      -2.225342     -1.133190      4.167950
  C      -1.708670     -0.491397      2.866846
  C      -2.034015     -1.354716      1.658441
  O      -1.787909     -0.640625      0.420470
  C      -2.750671      0.157063     -0.050591
  N      -3.905687      0.308773      0.580051
  C      -4.846410      1.104304     -0.014423
  N      -4.737994      1.761974     -1.148194
  C      -3.538423      1.633817     -1.799456
  C      -3.314461      2.306895     -3.023536
  C      -2.096681      2.151879     -3.649547
  C      -1.110933      1.330190     -3.052663
  N      -1.280451      0.681150     -1.908962
  C      -2.477501      0.831328     -1.293202
  C      -6.585631      1.233532      6.389934
  C      -7.032538     -0.018714      7.169740
  C      -8.204669     -0.710775      6.502979
  O      -7.710585     -1.143438      5.203712
  C      -8.521476     -1.866033      4.429682
  N      -9.733858     -2.195701      4.828508
  C     -10.475870     -2.954175      3.975463
  N     -10.127130     -3.418970      2.792477
  C      -8.872415     -3.074823      2.368435
  C      -8.397355     -3.504603      1.106905
  C      -7.145049     -3.100393      0.696226
  C      -6.371042     -2.275576      1.543162
  N      -6.772305     -1.871867      2.741386
  C      -8.002917     -2.266310      3.150364
  H      -3.066727      3.709676      2.219295
  H      -4.382658      2.525483      2.273352
  H      -4.504864      5.342873      3.500241
  H      -5.177793      4.857029      1.942574
  H      -6.904305      4.941471      3.777376
  H      -6.021449      3.672822      4.658184
  H     -10.249738      2.983807      5.612652
  H     -11.598243     -0.157092      2.472122
  H     -10.511375     -1.009595      0.358378
  H      -8.265069     -0.125822     -0.291831
  H      -1.502226     -1.878755      4.540074
  H      -3.163492     -1.666980      3.954492
  H      -0.628557     -0.290869      2.918028
  H      -2.209303      0.479437      2.731118
  H      -3.085969     -1.671961      1.687545
  H      -1.388648     -2.239979      1.591693
  H      -5.799168      1.193812      0.525207
  H      -4.111717      2.927185     -3.436426
  H      -1.881829      2.650908     -4.595349
  H      -0.141004      1.203263     -3.542136
  H      -6.825838      1.093297      5.330082
  H      -7.146467      2.122834      6.728327
  H      -6.190448     -0.726900      7.216746
  H      -7.309063      0.229919      8.204800
  H      -9.067612     -0.045516      6.348744
  H      -8.543765     -1.588966      7.068907
  H     -11.479163     -3.206494      4.331450
  H      -9.040471     -4.134147      0.490439
  H      -6.745816     -3.400864     -0.273315
  H      -5.390228     -1.918670      1.216516
  N      -4.880446      0.279028      3.592157
  H      -4.593516      0.352943      2.598438
  H      -5.589230     -0.483944      3.638564
98
Coordinates from ORCA-job orca E -6478.237737181696
  N      -3.384641      2.869740      4.118435
  Mo     -3.924460      1.201982      5.001385
  N      -5.142360      1.488070      6.495991
  C      -4.672969      1.931208      7.809214
  C      -3.441108      2.796677      7.601823
  N      -2.562788      2.133904      6.601779
  C      -1.703450      3.100779      5.871819
  C      -2.533891      3.825860      4.827672
  C      -1.775572      1.034629      7.213297
  C      -1.355857      0.072948      6.120866
  N      -2.492858     -0.153706      5.236210
  H      -1.860436      4.336210      4.116188
  H      -3.148674      4.617634      5.296869
  H      -0.915100      2.523766      5.369618
  H      -1.221129      3.803440      6.572373
  H      -1.026454     -0.878588      6.572564
  H      -0.487651      0.469256      5.559124
  H      -2.435893      0.516864      7.921349
  H      -0.912259      1.435678      7.769998
  H      -5.459935      2.516195      8.313935
  H      -4.450735      1.067221      8.461579
  H      -3.746941      3.764272      7.182795
  H      -2.891457      2.981641      8.540310
  C      -3.914872      3.391152      2.854883
  C      -4.941859      4.522409      3.002473
  C      -6.228334      4.105559      3.681873
  O      -6.857282      3.113478      2.827370
  C      -8.030621      2.616333      3.222243
  N      -8.593604      3.027807      4.343349
  C      -9.782730      2.461543      4.679936
  N     -10.461072      1.549415      4.016061
  C      -9.892168      1.125909      2.842866
  C     -10.545437      0.162451      2.039678
  C      -9.943565     -0.240007      0.867079
  C      -8.689913      0.307621      0.510268
  N      -8.043765      1.209243      1.236284
  C      -8.641122      1.620555      2.381219
  C      -2.229306     -1.125569      4.165433
  C      -1.713729     -0.490449      2.860507
  C      -2.065543     -1.350513      1.655445
  O      -1.818725     -0.647343      0.413014
  C      -2.769425      0.161586     -0.059147
  N      -3.911741      0.354457      0.584450
  C      -4.834508      1.175048     -0.003082
  N      -4.717375      1.824510     -1.139673
  C      -3.533508      1.647541     -1.809467
  C      -3.304933      2.303969     -3.042286
  C      -2.104011      2.099681     -3.688366
  C      -1.140262      1.245036     -3.103042
  N      -1.314316      0.612367     -1.950887
  C      -2.494427      0.811843     -1.314779
  C      -6.578904      1.241291      6.390838
  C      -7.029522     -0.009331      7.172726
  C      -8.214664     -0.693913      6.520755
  O      -7.734473     -1.142595      5.222247
  C      -8.545905     -1.884924      4.468374
  N      -9.746567     -2.227493      4.887620
  C     -10.493184     -2.997428      4.048518
  N     -10.159610     -3.458987      2.859036
  C      -8.914544     -3.103329      2.414943
  C      -8.456214     -3.525901      1.143249
  C      -7.212793     -3.111379      0.713668
  C      -6.433082     -2.280215      1.551122
  N      -6.818897     -1.881787      2.757163
  C      -8.039604     -2.287441      3.184017
  H      -3.066799      3.761574      2.250256
  H      -4.374231      2.564795      2.300327
  H      -4.514010      5.361042      3.572898
  H      -5.169898      4.909436      1.997380
  H      -6.916660      4.951644      3.817667
  H      -6.047679      3.651399      4.668976
  H     -10.219243      2.819904      5.616598
  H     -11.506817     -0.235959      2.370751
  H     -10.416009     -0.980120      0.220847
  H      -8.195586     -0.015453     -0.409194
  H      -1.508985     -1.874936      4.535963
  H      -3.171465     -1.652640      3.954511
  H      -0.630077     -0.306631      2.898448
  H      -2.199645      0.488238      2.729094
  H      -3.123484     -1.647463      1.695338
  H      -1.438932     -2.248411      1.585135
  H      -5.765766      1.312495      0.558755
  H      -4.084884      2.950293     -3.445419
  H      -1.885485      2.584362     -4.641033
  H      -0.184235      1.078072     -3.608727
  H      -6.817443      1.103041      5.328835
  H      -7.138047      2.132858      6.729153
  H      -6.193947     -0.726927      7.208332
  H      -7.289862      0.240649      8.212158
  H      -9.074464     -0.024227      6.363202
  H      -8.557797     -1.563605      7.097373
  H     -11.491117     -3.251036      4.417044
  H      -9.105229     -4.158908      0.534437
  H      -6.823356     -3.409027     -0.260613
  H      -5.456752     -1.921947      1.209433
  N      -4.880387      0.305056      3.598901
  H      -4.605786      0.375239      2.601408
  H      -5.619891     -0.424380      3.653842
98
Coordinates from ORCA-job orca E -6478.237985574617
  N      -3.392504      2.856840      4.108120
  Mo     -3.927927      1.191236      4.995049
  N      -5.151063      1.477229      6.486379
  C      -4.690978      1.930764      7.798220
  C      -3.459861      2.797994      7.592647
  N      -2.575251      2.135780      6.599693
  C      -1.716253      3.100044      5.867521
  C      -2.544497      3.817761      4.816224
  C      -1.788857      1.039865      7.217972
  C      -1.359055      0.074999      6.131417
  N      -2.487799     -0.152701      5.237222
  H      -1.867456      4.321259      4.103462
  H      -3.159313      4.613871      5.276950
  H      -0.926722      2.521494      5.369766
  H      -1.237284      3.808594      6.564587
  H      -1.035263     -0.876045      6.589385
  H      -0.485207      0.467129      5.575296
  H      -2.450362      0.522008      7.925255
  H      -0.928892      1.443443      7.778512
  H      -5.480643      2.523222      8.290898
  H      -4.476420      1.073391      8.461921
  H      -3.768809      3.763195      7.169888
  H      -2.916249      2.989478      8.533387
  C      -3.910193      3.368789      2.834413
  C      -4.928213      4.510927      2.957917
  C      -6.216784      4.118414      3.647747
  O      -6.859609      3.113915      2.818159
  C      -8.040807      2.649644      3.230115
  N      -8.596704      3.112555      4.334983
  C      -9.794435      2.577409      4.694513
  N     -10.485015      1.645663      4.071429
  C      -9.925171      1.169985      2.914215
  C     -10.593907      0.185071      2.150074
  C     -10.003548     -0.266259      0.989137
  C      -8.747169      0.255648      0.604146
  N      -8.085719      1.175239      1.293596
  C      -8.669983      1.633355      2.427669
  C      -2.213412     -1.127204      4.172149
  C      -1.694128     -0.492635      2.868331
  C      -2.023712     -1.360504      1.663448
  O      -1.784803     -0.651248      0.422238
  C      -2.752384      0.137968     -0.049744
  N      -3.903296      0.292316      0.587639
  C      -4.846500      1.088473     -0.001383
  N      -4.743814      1.744703     -1.136039
  C      -3.549968      1.610232     -1.797213
  C      -3.333859      2.279646     -3.024954
  C      -2.122018      2.118306     -3.661588
  C      -1.134670      1.293695     -3.071726
  N      -1.296692      0.649074     -1.924455
  C      -2.487773      0.805871     -1.298002
  C      -6.585730      1.216723      6.381962
  C      -7.028768     -0.036229      7.163521
  C      -8.204118     -0.728091      6.502782
  O      -7.714603     -1.160979      5.202578
  C      -8.524990     -1.886178      4.431293
  N      -9.736383     -2.216414      4.830781
  C     -10.483671     -2.962901      3.971604
  N     -10.142907     -3.409450      2.779007
  C      -8.887846     -3.065540      2.355096
  C      -8.420807     -3.475117      1.083441
  C      -7.166064     -3.074310      0.675795
  C      -6.381973     -2.272916      1.536266
  N      -6.776672     -1.886724      2.742689
  C      -8.009798     -2.276940      3.147465
  H      -3.053760      3.724384      2.232681
  H      -4.371012      2.540616      2.283851
  H      -4.493756      5.358433      3.510572
  H      -5.153456      4.879902      1.945180
  H      -6.896169      4.973835      3.766538
  H      -6.036464      3.687221      4.645279
  H     -10.224398      2.978654      5.617544
  H     -11.557292     -0.188504      2.499881
  H     -10.486575     -1.024054      0.371706
  H      -8.264587     -0.103836     -0.309406
  H      -1.490522     -1.870762      4.548968
  H      -3.151073     -1.661763      3.959307
  H      -0.613099     -0.296351      2.916910
  H      -2.190036      0.480024      2.728648
  H      -3.075556     -1.678547      1.698484
  H      -1.378364     -2.245492      1.596082
  H      -5.790568      1.185810      0.549354
  H      -4.132043      2.901879     -3.431976
  H      -1.912817      2.614354     -4.610353
  H      -0.169680      1.161240     -3.569848
  H      -6.822483      1.074459      5.321162
  H      -7.151446      2.104112      6.718346
  H      -6.187120     -0.745795      7.205316
  H      -7.298974      0.211875      8.200657
  H      -9.067880     -0.063366      6.348361
  H      -8.541949     -1.605135      7.071060
  H     -11.486442     -3.215836      4.328029
  H      -9.071479     -4.087191      0.457534
  H      -6.771101     -3.360980     -0.299458
  H      -5.396582     -1.923856      1.213505
  N      -4.870060      0.287773      3.589116
  H      -4.589532      0.365581      2.593529
  H      -5.585155     -0.467210      3.637823
98
Coordinates from ORCA-job orca E -6478.237947845021
  N      -3.386679      2.849932      4.093228
  Mo     -3.934698      1.191963      4.983727
  N      -5.162861      1.490866      6.469715
  C      -4.708239      1.948731      7.780537
  C      -3.469323      2.806548      7.579088
  N      -2.582703      2.138533      6.593504
  C      -1.716469      3.093552      5.859627
  C      -2.536955      3.810241      4.801735
  C      -1.805778      1.040244      7.217867
  C      -1.376158      0.067485      6.138218
  N      -2.500217     -0.153725      5.236835
  H      -1.852700      4.303295      4.088764
  H      -3.147621      4.613345      5.254542
  H      -0.930327      2.507062      5.366271
  H      -1.236089      3.804350      6.553526
  H      -1.066478     -0.884660      6.604607
  H      -0.494108      0.445325      5.585114
  H      -2.471517      0.528931      7.926214
  H      -0.944715      1.439198      7.780434
  H      -5.494233      2.556833      8.261016
  H      -4.510645      1.095692      8.455110
  H      -3.772604      3.772720      7.153846
  H      -2.932050      2.998549      8.523372
  C      -3.892685      3.360882      2.814234
  C      -4.908575      4.504688      2.929724
  C      -6.187950      4.115933      3.637451
  O      -6.830417      3.093965      2.830142
  C      -8.014157      2.642180      3.249847
  N      -8.563401      3.113676      4.354439
  C      -9.768728      2.593905      4.715985
  N     -10.472933      1.671169      4.094631
  C      -9.921766      1.190049      2.935875
  C     -10.609401      0.222472      2.165759
  C     -10.026978     -0.233706      1.002567
  C      -8.761174      0.267646      0.619971
  N      -8.082806      1.172184      1.313222
  C      -8.658385      1.634654      2.449417
  C      -2.224083     -1.130786      4.175412
  C      -1.709248     -0.496754      2.869003
  C      -2.050944     -1.360016      1.665133
  O      -1.806672     -0.650204      0.424571
  C      -2.766564      0.153470     -0.041760
  N      -3.918323      0.310249      0.593231
  C      -4.856915      1.112397      0.003954
  N      -4.749225      1.770577     -1.129596
  C      -3.552120      1.638322     -1.784738
  C      -3.328681      2.313194     -3.007740
  C      -2.113391      2.154166     -3.637495
  C      -1.129702      1.326717     -3.045312
  N      -1.299011      0.675545     -1.902764
  C      -2.493651      0.829643     -1.283385
  C      -6.596427      1.222226      6.365625
  C      -7.032355     -0.031086      7.150189
  C      -8.201225     -0.733107      6.488905
  O      -7.707785     -1.168686      5.190186
  C      -8.516823     -1.900127      4.422842
  N      -9.726683     -2.232467      4.827127
  C     -10.470450     -2.993779      3.978349
  N     -10.126956     -3.455967      2.792784
  C      -8.873495     -3.111840      2.364559
  C      -8.404997     -3.536887      1.099088
  C      -7.153500     -3.133696      0.684503
  C      -6.374174     -2.314574      1.531385
  N      -6.770250     -1.912614      2.732176
  C      -8.000366     -2.305225      3.144313
  H      -3.030636      3.711133      2.217319
  H      -4.353275      2.534038      2.261249
  H      -4.471613      5.359992      3.468437
  H      -5.142725      4.860913      1.914156
  H      -6.871164      4.968819      3.748790
  H      -5.991645      3.705012      4.640471
  H     -10.192615      3.002141      5.639399
  H     -11.578844     -0.135430      2.512803
  H     -10.521077     -0.981681      0.381056
  H      -8.286504     -0.095322     -0.297234
  H      -1.498488     -1.870884      4.553306
  H      -3.160074     -1.669770      3.965581
  H      -0.626796     -0.307359      2.912058
  H      -2.200161      0.479464      2.735401
  H      -3.105318     -1.667996      1.702360
  H      -1.413962     -2.251254      1.596199
  H      -5.809813      1.201524      0.543434
  H      -4.124407      2.938010     -3.416895
  H      -1.899083      2.654415     -4.582758
  H      -0.161695      1.196592     -3.537690
  H      -6.833383      1.076664      5.305905
  H      -7.165944      2.106895      6.701447
  H      -6.184940     -0.732811      7.198785
  H      -7.309279      0.219335      8.184745
  H      -9.067635     -0.072497      6.334008
  H      -8.534972     -1.610799      7.058821
  H     -11.471290     -3.249121      4.339358
  H      -9.052291     -4.161172      0.482064
  H      -6.759444     -3.430004     -0.288523
  H      -5.393364     -1.959462      1.202640
  N      -4.869338      0.285989      3.575587
  H      -4.574037      0.357632      2.583785
  H      -5.574353     -0.480096      3.618474
98
Coordinates from ORCA-job orca E -6478.238025670501
  N      -3.389926      2.860935      4.105488
  Mo     -3.946208      1.199283      4.986241
  N      -5.176244      1.491556      6.471324
  C      -4.721440      1.942538      7.785484
  C      -3.480996      2.798719      7.588773
  N      -2.595011      2.130427      6.601517
  C      -1.722959      3.087341      5.875869
  C      -2.538495      3.813742      4.820851
  C      -1.823417      1.026266      7.223124
  C      -1.394474      0.058508      6.138723
  N      -2.517261     -0.154781      5.233714
  H      -1.852136      4.311478      4.113005
  H      -3.148949      4.614779      5.278486
  H      -0.936568      2.501721      5.381512
  H      -1.241634      3.790911      6.576372
  H      -1.086530     -0.896841      6.598867
  H      -0.510923      0.440167      5.590691
  H      -2.494765      0.514047      7.925211
  H      -0.963480      1.420311      7.790518
  H      -5.508600      2.544496      8.270970
  H      -4.521140      1.084512      8.452802
  H      -3.779117      3.767085      7.165297
  H      -2.943140      2.985022      8.533864
  C      -3.888081      3.377412      2.826120
  C      -4.893312      4.531494      2.938289
  C      -6.182624      4.157436      3.636177
  O      -6.830089      3.142734      2.822963
  C      -8.009118      2.684162      3.247266
  N      -8.556684      3.156520      4.352209
  C      -9.750084      2.622027      4.727499
  N     -10.443775      1.682562      4.119424
  C      -9.894366      1.199868      2.960091
  C     -10.570169      0.210646      2.207707
  C      -9.991142     -0.246372      1.043224
  C      -8.738426      0.273865      0.643477
  N      -8.070492      1.197177      1.321627
  C      -8.644258      1.661500      2.458336
  C      -2.244459     -1.129636      4.168448
  C      -1.722829     -0.497124      2.864195
  C      -2.059020     -1.362200      1.659119
  O      -1.813493     -0.654665      0.417923
  C      -2.776531      0.137524     -0.059569
  N      -3.932496      0.291936      0.568556
  C      -4.871412      1.087894     -0.027793
  N      -4.759620      1.744778     -1.161280
  C      -3.560034      1.611606     -1.812152
  C      -3.333762      2.282281     -3.037248
  C      -2.116240      2.122645     -3.663234
  C      -1.133293      1.298663     -3.065296
  N      -1.304905      0.652476     -1.920265
  C      -2.501631      0.807306     -1.304486
  C      -6.609813      1.225173      6.363772
  C      -7.046859     -0.029561      7.146004
  C      -8.213598     -0.734091      6.483158
  O      -7.717070     -1.164510      5.184193
  C      -8.510784     -1.916292      4.421053
  N      -9.709473     -2.280823      4.830058
  C     -10.437349     -3.058786      3.982043
  N     -10.089050     -3.505337      2.791737
  C      -8.847626     -3.125920      2.357781
  C      -8.375472     -3.531599      1.086855
  C      -7.136875     -3.093957      0.667685
  C      -6.373415     -2.260727      1.516299
  N      -6.772442     -1.877543      2.722386
  C      -7.990264     -2.303051      3.138140
  H      -3.021524      3.721155      2.231804
  H      -4.354393      2.554563      2.272344
  H      -4.450046      5.381128      3.480584
  H      -5.117012      4.890680      1.921625
  H      -6.857530      5.017865      3.742466
  H      -6.001387      3.741215      4.639712
  H     -10.172571      3.030699      5.650848
  H     -11.530274     -0.161154      2.568042
  H     -10.479548     -1.007540      0.433865
  H      -8.265148     -0.089912     -0.273392
  H      -1.523800     -1.874973      4.545781
  H      -3.183173     -1.662278      3.955022
  H      -0.640445     -0.308219      2.911739
  H      -2.212175      0.479147      2.726499
  H      -3.112936     -1.672763      1.693805
  H      -1.420104     -2.251999      1.592513
  H      -5.820740      1.184544      0.514919
  H      -4.128954      2.904173     -3.450890
  H      -1.899389      2.619667     -4.609717
  H      -0.163664      1.167950     -3.554718
  H      -6.843792      1.080884      5.302783
  H      -7.180153      2.109914      6.698844
  H      -6.199088     -0.731324      7.193539
  H      -7.324035      0.219099      8.181082
  H      -9.083711     -0.078259      6.326449
  H      -8.543615     -1.614011      7.051685
  H     -11.429383     -3.341217      4.346885
  H      -9.009928     -4.170194      0.470498
  H      -6.739462     -3.375758     -0.308166
  H      -5.401952     -1.881999      1.184740
  N      -4.886862      0.303533      3.574734
  H      -4.604191      0.386127      2.579893
  H      -5.599871     -0.454147      3.618232
98
Coordinates from ORCA-job orca E -6478.237979944651
  N      -3.391098      2.843891      4.084365
  Mo     -3.945722      1.185635      4.974371
  N      -5.181327      1.481616      6.453795
  C      -4.730450      1.940928      7.766968
  C      -3.493564      2.801251      7.567699
  N      -2.602728      2.129927      6.586344
  C      -1.731122      3.086767      5.858924
  C      -2.545449      3.804019      4.796255
  C      -1.829469      1.031516      7.216690
  C      -1.392924      0.061810      6.137394
  N      -2.513560     -0.163921      5.232624
  H      -1.859418      4.301942      4.088135
  H      -3.161303      4.604502      5.248075
  H      -0.939412      2.502093      5.371782
  H      -1.255653      3.795652      6.558053
  H      -1.076837     -0.888993      6.600957
  H      -0.512333      0.449892      5.589085
  H      -2.502697      0.519553      7.917028
  H      -0.973841      1.431841      7.785994
  H      -5.521980      2.539058      8.249621
  H      -4.525300      1.086113      8.436922
  H      -3.793512      3.765597      7.136696
  H      -2.957743      2.995120      8.512396
  C      -3.883911      3.346010      2.797040
  C      -4.876883      4.513261      2.889458
  C      -6.173476      4.167845      3.589248
  O      -6.837878      3.154983      2.786682
  C      -8.010484      2.699882      3.231588
  N      -8.543275      3.186323      4.337677
  C      -9.724764      2.648702      4.742297
  N     -10.419241      1.691792      4.162977
  C      -9.886689      1.195373      3.001470
  C     -10.564832      0.184303      2.281142
  C     -10.005193     -0.284836      1.112152
  C      -8.768049      0.244593      0.676946
  N      -8.097442      1.186460      1.326118
  C      -8.652624      1.662416      2.467557
  C      -2.230791     -1.137253      4.168744
  C      -1.703468     -0.499416      2.869414
  C      -2.038325     -1.355153      1.657188
  O      -1.793060     -0.636373      0.422656
  C      -2.754184      0.163389     -0.044562
  N      -3.906625      0.318452      0.590129
  C      -4.843348      1.126294      0.006735
  N      -4.731589      1.795671     -1.119140
  C      -3.536258      1.660513     -1.777774
  C      -3.311239      2.343183     -2.996638
  C      -2.098252      2.181207     -3.631221
  C      -1.118772      1.342707     -3.048156
  N      -1.289235      0.685562     -1.909211
  C      -2.481351      0.843000     -1.284787
  C      -6.614449      1.214305      6.344446
  C      -7.057072     -0.034030      7.133988
  C      -8.227368     -0.735127      6.473376
  O      -7.731135     -1.178832      5.179020
  C      -8.530490     -1.925158      4.416885
  N      -9.739624     -2.262059      4.817756
  C     -10.477873     -3.026142      3.966115
  N     -10.132182     -3.480024      2.777773
  C      -8.879241     -3.129810      2.352447
  C      -8.407843     -3.547339      1.084848
  C      -7.154861     -3.141969      0.675933
  C      -6.376607     -2.329264      1.531752
  N      -6.775716     -1.935232      2.734396
  C      -8.007799     -2.328454      3.139616
  H      -3.013555      3.673120      2.198912
  H      -4.357146      2.518997      2.255436
  H      -4.423994      5.365439      3.419573
  H      -5.093245      4.859884      1.866964
  H      -6.834607      5.040401      3.685017
  H      -6.002337      3.758895      4.597430
  H     -10.135245      3.069378      5.665294
  H     -11.512684     -0.192999      2.668616
  H     -10.498192     -1.060632      0.525889
  H      -8.309688     -0.127563     -0.243762
  H      -1.509754     -1.880686      4.549190
  H      -3.166717     -1.672016      3.948752
  H      -0.620951     -0.312447      2.920796
  H      -2.190466      0.478531      2.735881
  H      -3.092274     -1.665802      1.688855
  H      -1.399589     -2.244275      1.582958
  H      -5.786872      1.226138      0.558163
  H      -4.103648      2.975667     -3.398704
  H      -1.882262      2.687220     -4.573194
  H      -0.152951      1.209670     -3.544626
  H      -6.845232      1.062333      5.283711
  H      -7.184761      2.102344      6.671103
  H      -6.213365     -0.740595      7.186025
  H      -7.333562      0.221913      8.167610
  H      -9.091881     -0.073716      6.307551
  H      -8.566528     -1.607566      7.047860
  H     -11.477824     -3.287142      4.324604
  H      -9.053412     -4.170204      0.463168
  H      -6.756494     -3.434344     -0.296279
  H      -5.392321     -1.977510      1.208280
  N      -4.883676      0.274185      3.570979
  H      -4.604842      0.348109      2.574355
  H      -5.595692     -0.483986      3.624583
98
Coordinates from ORCA-job orca E -6478.238055336545
  N      -3.390760      2.855131      4.099237
  Mo     -3.939345      1.194043      4.987144
  N      -5.170735      1.485039      6.471337
  C      -4.715775      1.940429      7.784101
  C      -3.482217      2.805119      7.583385
  N      -2.592170      2.140426      6.597076
  C      -1.727271      3.102637      5.869482
  C      -2.548346      3.818199      4.811099
  C      -1.812484      1.042976      7.220714
  C      -1.379115      0.076154      6.137681
  N      -2.505316     -0.153684      5.240678
  H      -1.866575      4.320234      4.101913
  H      -3.166411      4.614855      5.266323
  H      -0.934506      2.522705      5.378535
  H      -1.253384      3.812578      6.568641
  H      -1.056619     -0.873701      6.599038
  H      -0.503652      0.466900      5.583105
  H      -2.479970      0.527433      7.924048
  H      -0.954717      1.444084      7.786388
  H      -5.506285      2.536359      8.271479
  H      -4.507003      1.084069      8.451054
  H      -3.787705      3.769764      7.156736
  H      -2.944643      2.998264      8.527256
  C      -3.887450      3.358582      2.814038
  C      -4.892202      4.514230      2.916163
  C      -6.183357      4.146967      3.614346
  O      -6.835345      3.134120      2.801781
  C      -8.009675      2.668464      3.232806
  N      -8.552827      3.134264      4.342822
  C      -9.742510      2.594408      4.722440
  N     -10.438031      1.657763      4.112082
  C      -9.895369      1.184889      2.945594
  C     -10.576209      0.202514      2.188908
  C     -10.004233     -0.245418      1.017565
  C      -8.753288      0.276920      0.615516
  N      -8.081525      1.195289      1.296650
  C      -8.648583      1.650939      2.440377
  C      -2.229463     -1.132421      4.180165
  C      -1.710480     -0.502627      2.873233
  C      -2.060589     -1.363731      1.669218
  O      -1.817425     -0.656008      0.427816
  C      -2.776343      0.145151     -0.042442
  N      -3.927292      0.309014      0.592600
  C      -4.862483      1.114636      0.003045
  N      -4.751205      1.772199     -1.129935
  C      -3.556559      1.629448     -1.787926
  C      -3.331195      2.300855     -3.012792
  C      -2.118888      2.131180     -3.646348
  C      -1.140411      1.296273     -3.056258
  N      -1.311407      0.649223     -1.911633
  C      -2.502877      0.814280     -1.288159
  C      -6.602887      1.210323      6.368607
  C      -7.032783     -0.044179      7.154850
  C      -8.201610     -0.749304      6.496444
  O      -7.708548     -1.181972      5.196953
  C      -8.511246     -1.920098      4.430032
  N      -9.715722     -2.267575      4.835931
  C     -10.457411     -3.023899      3.980583
  N     -10.118572     -3.462549      2.784475
  C      -8.869540     -3.102993      2.354838
  C      -8.406508     -3.500637      1.077936
  C      -7.159097     -3.083357      0.663925
  C      -6.378647     -2.277096      1.522937
  N      -6.769973     -1.900199      2.733747
  C      -7.996081     -2.306451      3.144615
  H      -3.020318      3.696756      2.217482
  H      -4.353390      2.530633      2.267430
  H      -4.448434      5.367073      3.452987
  H      -5.113825      4.866800      1.896775
  H      -6.854969      5.010361      3.718583
  H      -6.005252      3.731747      4.618680
  H     -10.161383      2.997523      5.649800
  H     -11.534072     -0.171941      2.552509
  H     -10.496436     -1.001265      0.404867
  H      -8.285295     -0.080192     -0.306562
  H      -1.505961     -1.873429      4.560595
  H      -3.166532     -1.668955      3.969281
  H      -0.626407     -0.321962      2.913914
  H      -2.192723      0.477842      2.739863
  H      -3.116490     -1.666524      1.710023
  H      -1.428698     -2.258148      1.597530
  H      -5.808698      1.216906      0.549789
  H      -4.122929      2.931154     -3.420149
  H      -1.902770      2.628395     -4.592927
  H      -0.175083      1.157122     -3.551904
  H      -6.839502      1.062190      5.308619
  H      -7.176390      2.093100      6.703746
  H      -6.184135     -0.745175      7.199560
  H      -7.305890      0.205303      8.190836
  H      -9.070774     -0.091921      6.340047
  H      -8.531967     -1.627756      7.066981
  H     -11.454275     -3.291598      4.342841
  H      -9.054403     -4.116458      0.452531
  H      -6.768009     -3.359437     -0.316088
  H      -5.399789     -1.914316      1.195194
  N      -4.878991      0.281500      3.586348
  H      -4.595927      0.350120      2.590727
  H      -5.586135     -0.480576      3.641344
98
Coordinates from ORCA-job orca E -6478.238016017505
  N      -3.394362      2.865027      4.099511
  Mo     -3.958230      1.202369      4.973050
  N      -5.191146      1.491143      6.457206
  C      -4.738727      1.940373      7.772432
  C      -3.495621      2.793644      7.580836
  N      -2.607782      2.126451      6.594883
  C      -1.731600      3.083155      5.874731
  C      -2.542779      3.814299      4.819774
  C      -1.841560      1.017645      7.214699
  C      -1.412186      0.051792      6.128542
  N      -2.532648     -0.154899      5.219262
  H      -1.853091      4.311423      4.114867
  H      -3.152009      4.615897      5.277696
  H      -0.945741      2.496909      5.380490
  H      -1.250589      3.783810      6.578407
  H      -1.109174     -0.906040      6.587131
  H      -0.525587      0.431388      5.583930
  H      -2.516494      0.505204      7.913293
  H      -0.981830      1.406392      7.786213
  H      -5.525161      2.545876      8.255095
  H      -4.544376      1.081916      8.441070
  H      -3.790956      3.763619      7.158903
  H      -2.960991      2.977230      8.528327
  C      -3.879995      3.382183      2.815783
  C      -4.877974      4.543256      2.917073
  C      -6.166241      4.182550      3.623471
  O      -6.815450      3.156396      2.826523
  C      -7.994413      2.705159      3.258320
  N      -8.544951      3.197118      4.353113
  C      -9.739014      2.667937      4.735443
  N     -10.430412      1.716577      4.142986
  C      -9.878611      1.215170      2.992678
  C     -10.553448      0.215218      2.253490
  C      -9.971182     -0.260738      1.097941
  C      -8.716475      0.251716      0.694292
  N      -8.050344      1.185549      1.359317
  C      -8.627326      1.668795      2.486294
  C      -2.260076     -1.130463      4.154678
  C      -1.734270     -0.498452      2.851338
  C      -2.077263     -1.356401      1.643123
  O      -1.821971     -0.646762      0.404822
  C      -2.776273      0.156507     -0.072161
  N      -3.933116      0.317031      0.552518
  C      -4.863740      1.123349     -0.043137
  N      -4.743267      1.783713     -1.173877
  C      -3.541841      1.645598     -1.820152
  C      -3.305920      2.320665     -3.040863
  C      -2.086783      2.156137     -3.662105
  C      -1.111738      1.323045     -3.063687
  N      -1.292599      0.672088     -1.922763
  C      -2.490983      0.831587     -1.311789
  C      -6.623266      1.217225      6.351846
  C      -7.053725     -0.036145      7.139809
  C      -8.218830     -0.746951      6.481747
  O      -7.719865     -1.188401      5.187270
  C      -8.517367     -1.936254      4.424691
  N      -9.722419     -2.284694      4.829469
  C     -10.453814     -3.060596      3.982955
  N     -10.102933     -3.520185      2.798698
  C      -8.854625     -3.159249      2.369937
  C      -8.379048     -3.581778      1.106295
  C      -7.132570     -3.163031      0.691985
  C      -6.364674     -2.332709      1.538595
  N      -6.767031     -1.933971      2.738328
  C      -7.993135     -2.339887      3.148663
  H      -3.006942      3.717252      2.226018
  H      -4.348973      2.561503      2.261075
  H      -4.429147      5.397274      3.447990
  H      -5.102545      4.891267      1.896642
  H      -6.839504      5.045570      3.717696
  H      -5.983305      3.782058      4.632969
  H     -10.163657      3.092257      5.650942
  H     -11.514764     -0.149789      2.616403
  H     -10.457864     -1.030920      0.498558
  H      -8.240176     -0.127548     -0.215160
  H      -1.541304     -1.876833      4.533372
  H      -3.199044     -1.662225      3.939720
  H      -0.650150     -0.319738      2.898994
  H      -2.214637      0.482903      2.717755
  H      -3.133937     -1.657544      1.674868
  H      -1.446346     -2.251904      1.575253
  H      -5.816367      1.221656      0.494216
  H      -4.095363      2.949802     -3.455144
  H      -1.862754      2.656259     -4.605229
  H      -0.140807      1.188564     -3.549277
  H      -6.858124      1.068853      5.291910
  H      -7.197068      2.100040      6.685510
  H      -6.203372     -0.734418      7.190606
  H      -7.331546      0.216836      8.173550
  H      -9.088572     -0.092169      6.319383
  H      -8.549269     -1.622716      7.056251
  H     -11.450489     -3.330865      4.344573
  H      -9.016619     -4.218163      0.491671
  H      -6.732316     -3.457594     -0.278889
  H      -5.386922     -1.968314      1.210937
  N      -4.898033      0.311531      3.557907
  H      -4.616295      0.399948      2.563299
  H      -5.608874     -0.449051      3.597572
98
Coordinates from ORCA-job orca E -6478.238074954017
  N      -3.392443      2.855283      4.091987
  Mo     -3.953125      1.196163      4.974961
  N      -5.190021      1.489604      6.454735
  C      -4.740442      1.945794      7.768773
  C      -3.500681      2.803213      7.574247
  N      -2.609064      2.133971      6.592929
  C      -1.734731      3.090497      5.869649
  C      -2.546546      3.812265      4.808488
  C      -1.840011      1.031429      7.220376
  C      -1.404893      0.062277      6.139917
  N      -2.524111     -0.156020      5.231752
  H      -1.857970      4.309401      4.102444
  H      -3.160698      4.613189      5.261161
  H      -0.944679      2.505057      5.381019
  H      -1.258578      3.796878      6.570890
  H      -1.095898     -0.891125      6.603498
  H      -0.520547      0.444975      5.593816
  H      -2.515044      0.519786      7.919358
  H      -0.983335      1.426615      7.791888
  H      -5.530090      2.548871      8.248987
  H      -4.542185      1.090405      8.440138
  H      -3.798781      3.769682      7.146398
  H      -2.967535      2.993647      8.521171
  C      -3.876740      3.361616      2.803260
  C      -4.871156      4.527051      2.895069
  C      -6.163519      4.177116      3.600069
  O      -6.821415      3.155225      2.804057
  C      -7.995165      2.701097      3.247226
  N      -8.530647      3.186444      4.352443
  C      -9.717553      2.653213      4.749715
  N     -10.415876      1.703833      4.162636
  C      -9.881341      1.210479      3.000913
  C     -10.566400      0.213279      2.267550
  C     -10.003347     -0.253975      1.099407
  C      -8.756907      0.264296      0.677298
  N      -8.080913      1.195013      1.337149
  C      -8.639203      1.669468      2.477415
  C      -2.245303     -1.133290      4.170674
  C      -1.721434     -0.502562      2.866183
  C      -2.065459     -1.362726      1.659943
  O      -1.815844     -0.653305      0.420782
  C      -2.772989      0.148804     -0.051820
  N      -3.927081      0.308934      0.578217
  C      -4.860188      1.115807     -0.012593
  N      -4.744136      1.778008     -1.142595
  C      -3.546092      1.639279     -1.795100
  C      -3.315430      2.315601     -3.016205
  C      -2.099549      2.150463     -3.643900
  C      -1.122669      1.315342     -3.051599
  N      -1.298629      0.663427     -1.910464
  C      -2.493736      0.823687     -1.293022
  C      -6.621418      1.211509      6.348932
  C      -7.049885     -0.042176      7.137459
  C      -8.213633     -0.754312      6.477760
  O      -7.715177     -1.189086      5.180720
  C      -8.509501     -1.940645      4.418314
  N      -9.709831     -2.300436      4.826878
  C     -10.441537     -3.073429      3.977727
  N     -10.096694     -3.517479      2.785549
  C      -8.853177     -3.143599      2.352293
  C      -8.385217     -3.546008      1.078858
  C      -7.144419     -3.113889      0.660420
  C      -6.374745     -2.289586      1.512181
  N      -6.770197     -1.908785      2.720251
  C      -7.990349     -2.328706      3.135148
  H      -3.002783      3.690071      2.211085
  H      -4.347264      2.537172      2.255593
  H      -4.419473      5.381998      3.421940
  H      -5.091695      4.870295      1.872162
  H      -6.830432      5.045488      3.691834
  H      -5.985656      3.776400      4.610380
  H     -10.129521      3.072114      5.673206
  H     -11.520861     -0.156163      2.644917
  H     -10.499262     -1.021265      0.503893
  H      -8.295946     -0.107669     -0.242681
  H      -1.523579     -1.875252      4.552364
  H      -3.181848     -1.669329      3.956127
  H      -0.637674     -0.321456      2.911867
  H      -2.203849      0.477596      2.731608
  H      -3.121423     -1.665580      1.695217
  H      -1.433208     -2.257061      1.590793
  H      -5.808892      1.215597      0.530889
  H      -4.106094      2.946074     -3.425531
  H      -1.879464      2.651550     -4.587474
  H      -0.154402      1.180127     -3.542404
  H      -6.854984      1.060156      5.288991
  H      -7.197551      2.093727      6.680528
  H      -6.198459     -0.739255      7.187739
  H      -7.328248      0.209672      8.171458
  H      -9.085010     -0.101053      6.317157
  H      -8.541835     -1.632581      7.049902
  H     -11.433947     -3.353579      4.343187
  H      -9.024386     -4.177521      0.459781
  H      -6.750243     -3.392881     -0.317543
  H      -5.401636     -1.914817      1.181167
  N      -4.888820      0.290288      3.567038
  H      -4.609335      0.371945      2.571109
  H      -5.593017     -0.475361      3.615163
98
Coordinates from ORCA-job orca E -6478.238055307096
  N      -3.393149      2.853164      4.093789
  Mo     -3.950462      1.193029      4.978707
  N      -5.184763      1.484320      6.460674
  C      -4.731448      1.939589      7.774216
  C      -3.495343      2.800890      7.576166
  N      -2.604407      2.133653      6.592173
  C      -1.733891      3.093959      5.868608
  C      -2.549553      3.813084      4.808345
  C      -1.830822      1.032467      7.217109
  C      -1.396744      0.066459      6.133589
  N      -2.520943     -0.159315      5.232945
  H      -1.864521      4.313921      4.101467
  H      -3.166584      4.611150      5.262719
  H      -0.941132      2.512177      5.379780
  H      -1.260031      3.801422      6.570295
  H      -1.076921     -0.884804      6.593686
  H      -0.519202      0.457236      5.582322
  H      -2.503187      0.517938      7.916486
  H      -0.974014      1.429759      7.786866
  H      -5.521918      2.537086      8.259708
  H      -4.525938      1.082881      8.441785
  H      -3.796767      3.766202      7.148210
  H      -2.959551      2.992794      8.521327
  C      -3.878589      3.355412      2.803993
  C      -4.870811      4.523000      2.894821
  C      -6.166120      4.176193      3.595657
  O      -6.824511      3.158724      2.793945
  C      -7.996401      2.696257      3.234355
  N      -8.538613      3.176107      4.338883
  C      -9.723244      2.634547      4.731211
  N     -10.414387      1.683450      4.138211
  C      -9.873123      1.196409      2.976714
  C     -10.549609      0.197237      2.238408
  C      -9.979460     -0.264335      1.071392
  C      -8.733655      0.260180      0.656553
  N      -8.066038      1.193639      1.320731
  C      -8.632121      1.663501      2.459299
  C      -2.244149     -1.135808      4.170556
  C      -1.721717     -0.502376      2.866556
  C      -2.074532     -1.355671      1.657546
  O      -1.826468     -0.642655      0.420120
  C      -2.782911      0.160164     -0.052228
  N      -3.938263      0.320225      0.575919
  C      -4.870297      1.127959     -0.015766
  N      -4.751618      1.792067     -1.144099
  C      -3.552791      1.652778     -1.795223
  C      -3.319923      2.330598     -3.015198
  C      -2.103774      2.164115     -3.642348
  C      -1.128993      1.325925     -3.050770
  N      -1.306944      0.673079     -1.910498
  C      -2.502157      0.835046     -1.293283
  C      -6.616327      1.207053      6.358115
  C      -7.045583     -0.044349      7.149698
  C      -8.212589     -0.753615      6.492519
  O      -7.714641     -1.196699      5.198370
  C      -8.516244     -1.935589      4.431405
  N      -9.725255     -2.273576      4.831655
  C     -10.465700     -3.030926      3.976129
  N     -10.121866     -3.478273      2.784701
  C      -8.868055     -3.128813      2.360952
  C      -8.398993     -3.537762      1.089814
  C      -7.146348     -3.130843      0.681441
  C      -6.366726     -2.324024      1.540630
  N      -6.763421     -1.937413      2.746681
  C      -7.994868     -2.333182      3.151740
  H      -3.005128      3.681006      2.209657
  H      -4.351089      2.529732      2.259580
  H      -4.417998      5.376335      3.423201
  H      -5.088132      4.867369      1.871801
  H      -6.830695      5.046470      3.687838
  H      -5.994032      3.771330      4.605095
  H     -10.141523      3.049344      5.653642
  H     -11.503441     -0.178092      2.611727
  H     -10.469512     -1.031780      0.471837
  H      -8.266373     -0.107917     -0.261411
  H      -1.522177     -1.878649      4.550377
  H      -3.181448     -1.670685      3.956181
  H      -0.636762     -0.327081      2.908451
  H      -2.199084      0.481081      2.737920
  H      -3.131748     -1.654288      1.695507
  H      -1.446329     -2.252406      1.582198
  H      -5.819088      1.228059      0.526592
  H      -4.109127      2.963008     -3.424060
  H      -1.881800      2.666256     -4.584994
  H      -0.160671      1.189238     -3.541342
  H      -6.851846      1.054160      5.298467
  H      -7.191137      2.090528      6.689253
  H      -6.196518     -0.744597      7.199328
  H      -7.320693      0.210131      8.183943
  H      -9.080629     -0.096774      6.327211
  H      -8.545892     -1.627510      7.068166
  H     -11.466591     -3.290357      4.333319
  H      -9.046072     -4.154410      0.464581
  H      -6.750112     -3.415907     -0.293903
  H      -5.383303     -1.970070      1.217072
  N      -4.891901      0.281228      3.578619
  H      -4.610241      0.347818      2.582652
  H      -5.596487     -0.483086      3.636457
98
Coordinates from ORCA-job orca E -6478.238085432472
  N      -3.393695      2.857033      4.093676
  Mo     -3.953412      1.196665      4.975495
  N      -5.189569      1.487344      6.456416
  C      -4.738674      1.942708      7.770460
  C      -3.500462      2.801907      7.575288
  N      -2.608683      2.134374      6.592673
  C      -1.735749      3.093195      5.870593
  C      -2.549019      3.814758      4.810343
  C      -1.838098      1.031682      7.218271
  C      -1.403243      0.064630      6.135864
  N      -2.524345     -0.155912      5.230391
  H      -1.861853      4.314069      4.104485
  H      -3.164473      4.614039      5.264331
  H      -0.944409      2.509822      5.381526
  H      -1.260846      3.799374      6.572876
  H      -1.089999     -0.888297      6.597390
  H      -0.521530      0.450908      5.588034
  H      -2.512367      0.518319      7.916720
  H      -0.981465      1.426984      7.789750
  H      -5.528769      2.543430      8.252813
  H      -4.537736      1.086581      8.440139
  H      -3.799981      3.768145      7.147954
  H      -2.966604      2.992470      8.521805
  C      -3.876999      3.362122      2.804162
  C      -4.870253      4.528707      2.895006
  C      -6.163788      4.180382      3.598612
  O      -6.821317      3.159430      2.800926
  C      -7.994092      2.701511      3.243018
  N      -8.533315      3.185155      4.347227
  C      -9.719509      2.648302      4.741881
  N     -10.414183      1.697665      4.152409
  C      -9.875842      1.206395      2.991457
  C     -10.556877      0.208339      2.255615
  C      -9.989668     -0.257256      1.088764
  C      -8.742775      0.262948      0.670976
  N      -8.070989      1.195177      1.332798
  C      -8.633708      1.668525      2.471426
  C      -2.246930     -1.133798      4.169470
  C      -1.723372     -0.503540      2.864444
  C      -2.073394     -1.360860      1.657710
  O      -1.823179     -0.651281      0.418786
  C      -2.778192      0.153513     -0.053383
  N      -3.931650      0.317278      0.576979
  C      -4.862399      1.127303     -0.013400
  N      -4.744444      1.789426     -1.143179
  C      -3.547129      1.646718     -1.796206
  C      -3.314743      2.322583     -3.017273
  C      -2.099823      2.153183     -3.645783
  C      -1.125653      1.314224     -3.054348
  N      -1.303253      0.662796     -1.913198
  C      -2.497374      0.827375     -1.294856
  C      -6.620555      1.207111      6.352840
  C      -7.046659     -0.046114      7.143303
  C      -8.211049     -0.758992      6.485621
  O      -7.712393     -1.197924      5.190127
  C      -8.510842     -1.942157      4.424991
  N      -9.715134     -2.292034      4.830021
  C     -10.451341     -3.057253      3.977854
  N     -10.107202     -3.502807      2.786002
  C      -8.859065     -3.140004      2.356788
  C      -8.390998     -3.545266      1.084288
  C      -7.145071     -3.124174      0.669934
  C      -6.370650     -2.307796      1.524802
  N      -6.766125     -1.924702      2.732193
  C      -7.991273     -2.333879      3.142990
  H      -3.002559      3.689088      2.211924
  H      -4.348209      2.537534      2.257194
  H      -4.417845      5.383252      3.421865
  H      -5.089625      4.871702      1.871830
  H      -6.830084      5.049391      3.689419
  H      -5.988419      3.779064      4.609010
  H     -10.134677      3.065661      5.664624
  H     -11.511607     -0.163055      2.630341
  H     -10.482724     -1.024602      0.491200
  H      -8.278013     -0.108217     -0.247337
  H      -1.525360     -1.876049      4.550968
  H      -3.183973     -1.669324      3.955649
  H      -0.638710     -0.327093      2.907671
  H      -2.201768      0.478927      2.732298
  H      -3.130527     -1.659564      1.694666
  H      -1.444880     -2.257693      1.586483
  H      -5.810477      1.230016      0.530356
  H      -4.103385      2.955998     -3.425931
  H      -1.878407      2.653728     -4.589356
  H      -0.158217      1.175464     -3.545882
  H      -6.855350      1.054569      5.293224
  H      -7.197394      2.088878      6.684599
  H      -6.195103     -0.743158      7.193070
  H      -7.323489      0.206803      8.177434
  H      -9.081692     -0.105236      6.322679
  H      -8.540324     -1.635385      7.059901
  H     -11.447429     -3.328278      4.339989
  H      -9.033853     -4.170240      0.462734
  H      -6.750317     -3.405679     -0.307042
  H      -5.393213     -1.941934      1.196679
  N      -4.891411      0.289172      3.570234
  H      -4.613975      0.368251      2.573662
  H      -5.595503     -0.476241      3.622008
98
Coordinates from ORCA-job orca E -6478.238087109547
  N      -3.393591      2.856360      4.091826
  Mo     -3.956211      1.196842      4.973204
  N      -5.194319      1.488521      6.452482
  C      -4.745060      1.944644      7.766759
  C      -3.505748      2.802599      7.572960
  N      -2.613021      2.133968      6.592064
  C      -1.737948      3.091562      5.871026
  C      -2.548891      3.813546      4.809275
  C      -1.844759      1.030576      7.219183
  C      -1.408789      0.062920      6.137750
  N      -2.528258     -0.156447      5.229998
  H      -1.860148      4.311652      4.104110
  H      -3.164026      4.613778      5.261963
  H      -0.946583      2.507119      5.383298
  H      -1.263345      3.797537      6.573721
  H      -1.097621     -0.890301      6.600113
  H      -0.525507      0.448007      5.591602
  H      -2.520845      0.517966      7.916430
  H      -0.988773      1.424983      7.792252
  H      -5.535284      2.546839      8.247135
  H      -4.546343      1.089018      8.437740
  H      -3.803873      3.768915      7.144803
  H      -2.973242      2.993219      8.520227
  C      -3.873423      3.360786      2.800755
  C      -4.863730      4.530141      2.887815
  C      -6.157869      4.186954      3.592769
  O      -6.817561      3.164330      2.799024
  C      -7.989342      2.708187      3.245323
  N      -8.525246      3.195192      4.349675
  C      -9.710004      2.659206      4.749806
  N     -10.406109      1.706246      4.165803
  C      -9.871449      1.211628      3.004575
  C     -10.554483      0.210821      2.274302
  C      -9.991172     -0.258034      1.106895
  C      -8.746179      0.261869      0.682897
  N      -8.072478      1.196426      1.339528
  C      -8.631304      1.672815      2.478820
  C      -2.249531     -1.134146      4.169283
  C      -1.725815     -0.503561      2.864426
  C      -2.075594     -1.360497      1.657355
  O      -1.824530     -0.650629      0.418730
  C      -2.779675      0.153531     -0.054421
  N      -3.934577      0.315099      0.573846
  C      -4.865291      1.124408     -0.017552
  N      -4.746071      1.787845     -1.146448
  C      -3.547365      1.647286     -1.797353
  C      -3.313569      2.324580     -3.017346
  C      -2.097229      2.157419     -3.643670
  C      -1.123036      1.319274     -3.051122
  N      -1.301928      0.666524     -1.910927
  C      -2.497461      0.828855     -1.294762
  C      -6.624939      1.206355      6.348409
  C      -7.049788     -0.046660      7.139907
  C      -8.212478     -0.762037      6.481863
  O      -7.711984     -1.201655      5.187225
  C      -8.508817     -1.947749      4.422197
  N      -9.712481     -2.300033      4.827246
  C     -10.446948     -3.067345      3.975416
  N     -10.101907     -3.512370      2.783639
  C      -8.854715     -3.146595      2.354164
  C      -8.386189     -3.550611      1.081436
  C      -7.141514     -3.126317      0.666614
  C      -6.368777     -2.308043      1.521231
  N      -6.764642     -1.926051      2.728845
  C      -7.988589     -2.338409      3.140156
  H      -2.997136      3.684461      2.209407
  H      -4.345887      2.536605      2.254343
  H      -4.409219      5.385289      3.411862
  H      -5.082352      4.870310      1.863522
  H      -6.822440      5.057613      3.680383
  H      -5.983100      3.789091      4.604629
  H     -10.122445      3.079505      5.672464
  H     -11.507652     -0.159958      2.653541
  H     -10.485824     -1.027661      0.513531
  H      -8.284636     -0.111688     -0.236081
  H      -1.527676     -1.875889      4.551187
  H      -3.186088     -1.670379      3.954998
  H      -0.641155     -0.327163      2.907855
  H      -2.204238      0.478925      2.732598
  H      -3.132787     -1.658964      1.693784
  H      -1.447252     -2.257474      1.586310
  H      -5.814449      1.225472      0.524740
  H      -4.102293      2.957297     -3.426943
  H      -1.874715      2.659132     -4.586358
  H      -0.154460      1.182326     -3.540898
  H      -6.858983      1.052317      5.288889
  H      -7.202954      2.087747      6.679024
  H      -6.197141     -0.742229      7.191232
  H      -7.328062      0.206872      8.173494
  H      -9.083831     -0.109637      6.317386
  H      -8.541061     -1.638301      7.056767
  H     -11.442464     -3.340541      4.337652
  H      -9.027769     -4.177106      0.460037
  H      -6.746531     -3.406760     -0.310601
  H      -5.392437     -1.939606      1.192736
  N      -4.892770      0.289002      3.567312
  H      -4.613666      0.366767      2.571096
  H      -5.595259     -0.477930      3.619055
98
Coordinates from ORCA-job orca E -6478.238089623260
  N      -3.394112      2.857075      4.091067
  Mo     -3.958653      1.197651      4.971321
  N      -5.197864      1.488917      6.449921
  C      -4.749405      1.945585      7.764291
  C      -3.509587      2.802903      7.571274
  N      -2.616233      2.133773      6.591280
  C      -1.739758      3.090989      5.871493
  C      -2.549339      3.813680      4.809178
  C      -1.849581      1.029569      7.218952
  C      -1.412967      0.062027      6.137665
  N      -2.531558     -0.156435      5.228603
  H      -1.859809      4.311459      4.104562
  H      -3.164318      4.614229      5.261520
  H      -0.948239      2.506218      5.384414
  H      -1.265442      3.796444      6.574903
  H      -1.102717     -0.891489      6.600017
  H      -0.528926      0.446927      5.592601
  H      -2.527034      0.517161      7.915016
  H      -0.994062      1.423071      7.793336
  H      -5.539802      2.548379      8.243668
  H      -4.551722      1.090227      8.435934
  H      -3.806881      3.769258      7.142631
  H      -2.977836      2.993527      8.518969
  C      -3.871375      3.361236      2.798983
  C      -4.859446      4.532677      2.883965
  C      -6.154271      4.192969      3.589419
  O      -6.815026      3.169543      2.797535
  C      -7.985970      2.713340      3.245817
  N      -8.521393      3.202018      4.349684
  C      -9.705246      2.665566      4.751916
  N     -10.400865      1.710707      4.170436
  C      -9.866840      1.214497      3.009564
  C     -10.549749      0.211915      2.281611
  C      -9.987242     -0.258336      1.114373
  C      -8.742977      0.261740      0.688452
  N      -8.069511      1.197986      1.342872
  C      -8.627691      1.675939      2.481840
  C      -2.252543     -1.134451      4.168281
  C      -1.728267     -0.504373      2.863369
  C      -2.079825     -1.360468      1.656191
  O      -1.827577     -0.650864      0.417705
  C      -2.781408      0.154907     -0.055354
  N      -3.936111      0.318140      0.572848
  C      -4.865345      1.129394     -0.018207
  N      -4.744866      1.793127     -1.146801
  C      -3.546404      1.650671     -1.797724
  C      -3.311389      2.328033     -3.017449
  C      -2.095343      2.158962     -3.643833
  C      -1.122652      1.318843     -3.051607
  N      -1.302714      0.665968     -1.911668
  C      -2.497964      0.830178     -1.295444
  C      -6.627977      1.204047      6.346463
  C      -7.050310     -0.048701      7.139737
  C      -8.211693     -0.767121      6.482734
  O      -7.710028     -1.208360      5.189056
  C      -8.506994     -1.953772      4.423540
  N      -9.710684     -2.306160      4.828452
  C     -10.445221     -3.073073      3.976333
  N     -10.100206     -3.517686      2.784403
  C      -8.853145     -3.151458      2.354892
  C      -8.384827     -3.554731      1.081857
  C      -7.140536     -3.129556      0.666786
  C      -6.367970     -2.311216      1.521491
  N      -6.763459     -1.930184      2.729526
  C      -7.987031     -2.343467      3.141091
  H      -2.993759      3.682576      2.208322
  H      -4.344885      2.537535      2.252764
  H      -4.403243      5.387882      3.406436
  H      -5.077458      4.871277      1.859027
  H      -6.817730      5.064728      3.674700
  H      -5.980584      3.797065      4.602212
  H     -10.117223      3.087177      5.674175
  H     -11.502345     -0.158858      2.662322
  H     -10.482046     -1.029041      0.522573
  H      -8.281891     -0.113060     -0.230249
  H      -1.530911     -1.876148      4.550660
  H      -3.189080     -1.670700      3.953845
  H      -0.643290     -0.329829      2.906358
  H      -2.205099      0.478945      2.732065
  H      -3.137557     -1.656959      1.692747
  H      -1.453190     -2.258627      1.585029
  H      -5.814309      1.231794      0.524134
  H      -4.098987      2.962296     -3.426816
  H      -1.871923      2.660640     -4.586327
  H      -0.154321      1.180361     -3.541441
  H      -6.861968      1.048244      5.287168
  H      -7.207418      2.084819      6.676229
  H      -6.196395     -0.742660      7.191927
  H      -7.328991      0.205727      8.172988
  H      -9.083952     -0.116328      6.316673
  H      -8.539102     -1.642887      7.059058
  H     -11.440675     -3.346458      4.338569
  H      -9.026249     -4.181379      0.460455
  H      -6.745727     -3.409343     -0.310676
  H      -5.392063     -1.941951      1.192607
  N      -4.894880      0.289674      3.565380
  H      -4.617566      0.368686      2.568751
  H      -5.595954     -0.478462      3.617826
98
Coordinates from ORCA-job orca E -6478.238091013754
  N      -3.395630      2.858397      4.089227
  Mo     -3.963710      1.199246      4.967494
  N      -5.204601      1.490012      6.445162
  C      -4.757336      1.948031      7.759448
  C      -3.516428      2.803831      7.567421
  N      -2.622244      2.133444      6.589043
  C      -1.743054      3.089658      5.871333
  C      -2.550176      3.813775      4.808114
  C      -1.858831      1.027602      7.217716
  C      -1.421264      0.060160      6.136738
  N      -2.538254     -0.156435      5.225235
  H      -1.859286      4.310609      4.104190
  H      -3.164472      4.615158      5.259887
  H      -0.951518      2.504028      5.385338
  H      -1.268949      3.794086      6.575913
  H      -1.112955     -0.893942      6.599152
  H      -0.535712      0.444436      5.593663
  H      -2.538922      0.515725      7.911587
  H      -1.004084      1.419206      7.794536
  H      -5.547810      2.552386      8.236825
  H      -4.561778      1.093390      8.432650
  H      -3.812079      3.770240      7.137763
  H      -2.985851      2.994547      8.515761
  C      -3.869236      3.362416      2.795802
  C      -4.853486      4.537338      2.878188
  C      -6.148849      4.203133      3.585423
  O      -6.811290      3.177829      2.797321
  C      -7.980462      2.721049      3.249293
  N      -8.515206      3.212376      4.352339
  C      -9.697492      2.674889      4.758003
  N     -10.392173      1.716877      4.180639
  C      -9.859053      1.218120      3.020416
  C     -10.541721      0.212749      2.296089
  C      -9.980227     -0.259921      1.129353
  C      -8.736962      0.260301      0.700594
  N      -8.064006      1.199342      1.351466
  C      -8.621434      1.679965      2.489679
  C      -2.258523     -1.134740      4.165425
  C      -1.733565     -0.505204      2.860413
  C      -2.088323     -1.359650      1.652948
  O      -1.832972     -0.650831      0.414732
  C      -2.783923      0.157919     -0.059163
  N      -3.938971      0.324228      0.567631
  C      -4.864760      1.139148     -0.023818
  N      -4.740551      1.803684     -1.151544
  C      -3.541841      1.657677     -1.801166
  C      -3.303106      2.335346     -3.019998
  C      -2.086936      2.162686     -3.645158
  C      -1.117814      1.318692     -3.052585
  N      -1.301402      0.665440     -1.913429
  C      -2.496792      0.833168     -1.298409
  C      -6.633750      1.199858      6.343439
  C      -7.050973     -0.052203      7.140440
  C      -8.209573     -0.776796      6.485387
  O      -7.705128     -1.221954      5.194012
  C      -8.503522     -1.963766      4.426543
  N      -9.708333     -2.313653      4.830311
  C     -10.444093     -3.078179      3.977164
  N     -10.099096     -3.523283      2.785412
  C      -8.851105     -3.159086      2.356769
  C      -8.383170     -3.562180      1.083511
  C      -7.138524     -3.137839      0.668673
  C      -6.365373     -2.320413      1.523751
  N      -6.760175     -1.939998      2.732205
  C      -7.983997     -2.352791      3.143692
  H      -2.989715      3.679864      2.205842
  H      -4.344887      2.539686      2.250025
  H      -4.394091      5.392579      3.397750
  H      -5.071344      4.873389      1.852380
  H      -6.810797      5.076434      3.666887
  H      -5.976179      3.810891      4.599783
  H     -10.108830      3.098645      5.679551
  H     -11.493466     -0.157983      2.679015
  H     -10.475163     -1.032507      0.540151
  H      -8.276340     -0.116697     -0.217451
  H      -1.536986     -1.876115      4.548514
  H      -3.194831     -1.671373      3.950717
  H      -0.648038     -0.333903      2.902417
  H      -2.207695      0.479559      2.730376
  H      -3.147153     -1.652035      1.689308
  H      -1.465206     -2.260281      1.582030
  H      -5.813889      1.244243      0.517709
  H      -4.088069      2.972648     -3.429708
  H      -1.860712      2.664424     -4.586950
  H      -0.149424      1.177308     -3.541471
  H      -6.867929      1.040407      5.284691
  H      -7.215855      2.079483      6.671549
  H      -6.194488     -0.742853      7.194501
  H      -7.330603      0.204104      8.172954
  H      -9.083444     -0.129150      6.315583
  H      -8.535026     -1.651249      7.064831
  H     -11.440531     -3.349107      4.338461
  H      -9.025213     -4.187860      0.461701
  H      -6.743984     -3.417367     -0.308974
  H      -5.389589     -1.951229      1.194454
  N      -4.899752      0.290742      3.561911
  H      -4.626748      0.372150      2.564275
  H      -5.597898     -0.479871      3.616441
98
Coordinates from ORCA-job orca E -6478.238092353045
  N      -3.395393      2.857728      4.087553
  Mo     -3.966148      1.199296      4.965383
  N      -5.207555      1.491271      6.442483
  C      -4.760767      1.950111      7.756651
  C      -3.518567      2.804056      7.564910
  N      -2.624620      2.131824      6.587594
  C      -1.743289      3.086436      5.870403
  C      -2.548548      3.811762      4.806585
  C      -1.863688      1.024760      7.217145
  C      -1.426196      0.056742      6.136578
  N      -2.542240     -0.157851      5.223431
  H      -1.856435      4.307182      4.102859
  H      -3.161669      4.614365      5.257816
  H      -0.952385      2.499452      5.385017
  H      -1.268484      3.790151      6.575223
  H      -1.120013     -0.897928      6.599212
  H      -0.539286      0.439759      5.594834
  H      -2.545475      0.513867      7.910077
  H      -1.009080      1.414992      7.795105
  H      -5.550900      2.555932      8.232756
  H      -4.566921      1.095897      8.430896
  H      -3.812528      3.770594      7.134395
  H      -2.988374      2.994662      8.513492
  C      -3.867710      3.362453      2.793942
  C      -4.850125      4.538926      2.876045
  C      -6.145908      4.206766      3.583458
  O      -6.808945      3.181152      2.796291
  C      -7.978094      2.725055      3.248859
  N      -8.513328      3.218658      4.350668
  C      -9.695442      2.681538      4.757216
  N     -10.389435      1.721763      4.181886
  C      -9.855754      1.220572      3.022933
  C     -10.537526      0.212991      2.300821
  C      -9.975439     -0.262042      1.135296
  C      -8.732393      0.257919      0.705667
  N      -8.060235      1.198905      1.354530
  C      -8.618334      1.681936      2.491424
  C      -2.262594     -1.135767      4.163255
  C      -1.736592     -0.505659      2.858967
  C      -2.091369     -1.358906      1.650669
  O      -1.835081     -0.649209      0.413176
  C      -2.785314      0.160481     -0.060554
  N      -3.940682      0.326851      0.565643
  C      -4.865467      1.143086     -0.025589
  N      -4.740048      1.808733     -1.152523
  C      -3.541036      1.662554     -1.801517
  C      -3.301048      2.341311     -3.019506
  C      -2.084606      2.168425     -3.644082
  C      -1.116456      1.323128     -3.051759
  N      -1.301224      0.668861     -1.913376
  C      -2.496896      0.836794     -1.298932
  C      -6.636549      1.199944      6.341189
  C      -7.052641     -0.050923      7.140679
  C      -8.210022     -0.778558      6.486862
  O      -7.704378     -1.226098      5.196814
  C      -8.502302     -1.968806      4.429726
  N      -9.707117     -2.318828      4.833382
  C     -10.442457     -3.083953      3.980402
  N     -10.097164     -3.529159      2.788782
  C      -8.849363     -3.164447      2.360090
  C      -8.381338     -3.567277      1.086796
  C      -7.136972     -3.142270      0.671825
  C      -6.364189     -2.324465      1.526856
  N      -6.759012     -1.944443      2.735404
  C      -7.982554     -2.357908      3.147021
  H      -2.987499      3.678454      2.204245
  H      -4.344488      2.540456      2.248024
  H      -4.389424      5.393649      3.395299
  H      -5.067564      4.874914      1.850141
  H      -6.807071      5.080767      3.663849
  H      -5.973914      3.815347      4.598266
  H     -10.107311      3.107297      5.677599
  H     -11.489161     -0.157376      2.684376
  H     -10.469801     -1.036215      0.547720
  H      -8.271216     -0.120991     -0.211304
  H      -1.541818     -1.877943      4.546232
  H      -3.199213     -1.671548      3.947705
  H      -0.650970     -0.335074      2.901639
  H      -2.210078      0.479471      2.729421
  H      -3.150413     -1.650630      1.686344
  H      -1.468771     -2.259859      1.579250
  H      -5.814837      1.248235      0.515425
  H      -4.085298      2.979582     -3.429059
  H      -1.857425      2.670965     -4.585221
  H      -0.147851      1.181559     -3.540176
  H      -6.870592      1.038330      5.282713
  H      -7.219255      2.079771      6.667685
  H      -6.195323     -0.740417      7.196560
  H      -7.332967      0.207218      8.172543
  H      -9.084772     -0.132606      6.315088
  H      -8.534437     -1.652073      7.068289
  H     -11.438843     -3.355185      4.341628
  H      -9.023118     -4.193241      0.465082
  H      -6.742359     -3.421579     -0.305841
  H      -5.388677     -1.954718      1.197385
  N      -4.902300      0.291720      3.559329
  H      -4.629511      0.373314      2.561770
  H      -5.598735     -0.480430      3.614105
98
Coordinates from ORCA-job orca E -6478.238091893508
  N      -3.395182      2.856893      4.086305
  Mo     -3.967213      1.199127      4.964503
  N      -5.208403      1.492468      6.441580
  C      -4.761543      1.952097      7.755421
  C      -3.518494      2.804699      7.563209
  N      -2.625127      2.130926      6.586440
  C      -1.742613      3.084203      5.868906
  C      -2.547012      3.810131      4.804838
  C      -1.865693      1.023240      7.216655
  C      -1.428575      0.054501      6.136576
  N      -2.544134     -0.158829      5.222530
  H      -1.854316      4.304329      4.100820
  H      -3.159092      4.613721      5.255726
  H      -0.952410      2.496099      5.383749
  H      -1.266981      3.787614      6.573472
  H      -1.123962     -0.900471      6.599634
  H      -0.540742      0.436291      5.595485
  H      -2.548424      0.513249      7.909323
  H      -1.011000      1.412687      7.795026
  H      -5.551236      2.559096      8.230775
  H      -4.568686      1.098327      8.430511
  H      -3.811442      3.771224      7.131984
  H      -2.988198      2.995435      8.511707
  C      -3.868020      3.362190      2.793078
  C      -4.850149      4.538838      2.876102
  C      -6.145744      4.206535      3.583801
  O      -6.808687      3.180644      2.796952
  C      -7.978018      2.724890      3.249380
  N      -8.513633      3.219268      4.350656
  C      -9.695910      2.682475      4.757149
  N     -10.389671      1.722254      4.182275
  C      -9.855553      1.220181      3.023922
  C     -10.537010      0.212008      2.302337
  C      -9.974487     -0.263874      1.137379
  C      -8.731301      0.255777      0.707814
  N      -8.059364      1.197266      1.356214
  C      -8.617944      1.681175      2.492498
  C      -2.264431     -1.136244      4.161902
  C      -1.738015     -0.505490      2.858109
  C      -2.092227     -1.358252      1.649322
  O      -1.835243     -0.648105      0.412244
  C      -2.785111      0.161920     -0.061677
  N      -3.940999      0.327880      0.563677
  C      -4.865170      1.144672     -0.027778
  N      -4.738751      1.811113     -1.154129
  C      -3.539247      1.665231     -1.802268
  C      -3.298188      2.344812     -3.019583
  C      -2.081271      2.172191     -3.643306
  C      -1.113721      1.326338     -3.050797
  N      -1.299494      0.671311     -1.913018
  C      -2.495637      0.838984     -1.299407
  C      -6.637431      1.200950      6.340753
  C      -7.053181     -0.049336      7.141306
  C      -8.209931     -0.778278      6.487828
  O      -7.703744     -1.226785      5.198323
  C      -8.501839     -1.969371      4.431252
  N      -9.706754     -2.318972      4.834979
  C     -10.442233     -3.084264      3.982283
  N     -10.096937     -3.530149      2.790908
  C      -8.849060     -3.165829      2.362106
  C      -8.381131     -3.569226      1.088940
  C      -7.136772     -3.144464      0.673702
  C      -6.363942     -2.326290      1.528333
  N      -6.758627     -1.945780      2.736777
  C      -7.982142     -2.359051      3.148705
  H      -2.988036      3.678173      2.203042
  H      -4.345260      2.540491      2.247122
  H      -4.389164      5.393216      3.395668
  H      -5.067854      4.875429      1.850451
  H      -6.807029      5.080422      3.664318
  H      -5.973397      3.815182      4.598597
  H     -10.108126      3.108918      5.677062
  H     -11.488767     -0.158112      2.685817
  H     -10.468622     -1.038532      0.550249
  H      -8.269815     -0.123808     -0.208713
  H      -1.543935     -1.878813      4.544641
  H      -3.201150     -1.671654      3.945809
  H      -0.652444     -0.334694      2.901290
  H      -2.211697      0.479564      2.728792
  H      -3.151327     -1.649835      1.684356
  H      -1.469700     -2.259255      1.577878
  H      -5.815007      1.249450      0.512473
  H      -4.082024      2.983477     -3.429316
  H      -1.853263      2.675349     -4.583914
  H      -0.144749      1.184953     -3.538543
  H      -6.871614      1.038395      5.282449
  H      -7.220137      2.081017      6.666581
  H      -6.195504     -0.738314      7.198068
  H      -7.333960      0.209555      8.172857
  H      -9.085091     -0.133108      6.315224
  H      -8.533912     -1.651404      7.070107
  H     -11.438713     -3.355107      4.343553
  H      -9.023036     -4.195306      0.467475
  H      -6.742255     -3.424172     -0.303891
  H      -5.388527     -1.956586      1.198533
  N      -4.903783      0.291920      3.558472
  H      -4.631942      0.374018      2.560751
  H      -5.599668     -0.480721      3.613775
98
Coordinates from ORCA-job orca E -6478.238092883669
  N      -3.395019      2.856500      4.084958
  Mo     -3.968971      1.199434      4.963223
  N      -5.210049      1.494257      6.440220
  C      -4.763292      1.954988      7.753675
  C      -3.519022      2.805720      7.561024
  N      -2.626338      2.129833      6.585094
  C      -1.741969      3.081302      5.867398
  C      -2.544977      3.808383      4.803063
  C      -1.869246      1.021098      7.216187
  C      -1.432443      0.051500      6.136744
  N      -2.547066     -0.159688      5.221061
  H      -1.851339      4.300949      4.098822
  H      -3.155573      4.613305      5.253578
  H      -0.952744      2.491653      5.382544
  H      -1.265212      3.784083      6.571832
  H      -1.130373     -0.904024      6.600356
  H      -0.543066      0.431476      5.596921
  H      -2.553588      0.512319      7.908156
  H      -1.014578      1.409223      7.795485
  H      -5.552460      2.563575      8.227892
  H      -4.571876      1.101826      8.429942
  H      -3.810456      3.772232      7.128771
  H      -2.988714      2.996587      8.509487
  C      -3.868354      3.362814      2.792265
  C      -4.849983      4.539822      2.876394
  C      -6.145466      4.207590      3.584345
  O      -6.808193      3.181073      2.798172
  C      -7.977662      2.725631      3.250584
  N      -8.513738      3.220993      4.351184
  C      -9.695890      2.684190      4.758014
  N     -10.389043      1.722951      4.184096
  C      -9.854495      1.219870      3.026418
  C     -10.535335      0.210546      2.305854
  C      -9.972435     -0.266295      1.141489
  C      -8.729490      0.253542      0.711506
  N      -8.058021      1.196032      1.358993
  C      -8.617020      1.680894      2.494651
  C      -2.267411     -1.136540      4.159871
  C      -1.740638     -0.505290      2.856484
  C      -2.094595     -1.357650      1.647354
  O      -1.836534     -0.647437      0.410557
  C      -2.785487      0.163480     -0.063716
  N      -3.941835      0.329883      0.560667
  C      -4.864672      1.147987     -0.031108
  N      -4.736510      1.815349     -1.156717
  C      -3.536578      1.668785     -1.803919
  C      -3.293752      2.349096     -3.020464
  C      -2.076453      2.175740     -3.643237
  C      -1.110300      1.328442     -3.050530
  N      -1.297743      0.672732     -1.913423
  C      -2.494275      0.841112     -1.300747
  C      -6.638998      1.201866      6.340079
  C      -7.053827     -0.047855      7.141988
  C      -8.209494     -0.778845      6.488890
  O      -7.702474     -1.228450      5.200079
  C      -8.500643     -1.971039      4.433021
  N      -9.705692     -2.320165      4.836764
  C     -10.441339     -3.085581      3.984342
  N     -10.096069     -3.532086      2.793176
  C      -8.848070     -3.168237      2.364330
  C      -8.380301     -3.572112      1.091235
  C      -7.135910     -3.147674      0.675739
  C      -6.362951     -2.329297      1.530056
  N      -6.757454     -1.948332      2.738427
  C      -7.980978     -2.361314      3.150649
  H      -2.988551      3.678767      2.201952
  H      -4.346189      2.541632      2.246085
  H      -4.388591      5.393685      3.396445
  H      -5.067814      4.877284      1.851049
  H      -6.806912      5.081350      3.664720
  H      -5.972718      3.816630      4.599245
  H     -10.108518      3.111498      5.677334
  H     -11.486935     -0.159701      2.689620
  H     -10.466116     -1.041886      0.555181
  H      -8.267750     -0.126820     -0.204560
  H      -1.547268     -1.879588      4.542319
  H      -3.204320     -1.671450      3.943291
  H      -0.655096     -0.334410      2.900038
  H      -2.214436      0.479714      2.727360
  H      -3.153892     -1.648569      1.681819
  H      -1.472587     -2.259025      1.576077
  H      -5.814769      1.253503      0.508540
  H      -4.076586      2.988865     -3.430383
  H      -1.847088      2.679404     -4.583243
  H      -0.141043      1.186437     -3.537529
  H      -6.873372      1.037989      5.282028
  H      -7.221993      2.082027      6.665100
  H      -6.195425     -0.735837      7.199924
  H      -7.335377      0.211845      8.173124
  H      -9.085357     -0.134925      6.315207
  H      -8.532699     -1.651556      7.072260
  H     -11.437941     -3.355986      4.345616
  H      -9.022420     -4.198181      0.469944
  H      -6.741536     -3.427705     -0.301823
  H      -5.387611     -1.959682      1.199910
  N      -4.905789      0.293009      3.556780
  H      -4.635317      0.376164      2.558843
  H      -5.600212     -0.480928      3.612730
