95
Coordinates from ORCA-job orca E -6422.238664677724
  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
95
Coordinates from ORCA-job orca E -6422.254498178952
  N      -4.582393      3.705203      5.179346
  Mo     -3.988843      1.890004      4.705102
  N      -4.549162      0.993586      6.349228
  C      -3.647649      1.082807      7.491130
  C      -2.997338      2.470264      7.510690
  N      -2.451873      2.786570      6.170209
  C      -2.385175      4.242699      5.953698
  C      -3.801963      4.785115      5.726901
  C      -1.124691      2.171544      5.963172
  C      -1.125541      1.554917      4.555209
  N      -2.366757      0.812650      4.441635
  H      -3.767383      5.640233      5.030056
  H      -4.238634      5.152500      6.672315
  H      -1.790065      4.416713      5.049797
  H      -1.898111      4.745314      6.803315
  H      -0.238675      0.922981      4.413643
  H      -1.102362      2.355386      3.801527
  H      -0.979549      1.368991      6.694569
  H      -0.317650      2.905222      6.083284
  H      -4.184996      0.931936      8.438964
  H      -2.869718      0.302408      7.423990
  H      -3.776661      3.202459      7.745995
  H      -2.210928      2.529922      8.276853
  C      -5.681582      4.023552      4.321512
  C      -6.948496      4.484875      5.073899
  C      -7.526596      3.294158      5.838937
  O      -7.652595      2.183320      4.949709
  C      -8.772699      2.132586      4.176077
  N      -9.938197      2.367562      4.770978
  C     -11.032546      2.309990      4.010255
  N     -11.091152      2.103442      2.713619
  C      -9.905670      1.915415      2.077940
  C      -9.881578      1.741835      0.686369
  C      -8.649794      1.563643      0.075747
  C      -7.487422      1.615638      0.846081
  N      -7.462203      1.799780      2.167358
  C      -8.667876      1.917940      2.784618
  C      -2.200503     -0.617795      4.611791
  C      -1.641401     -1.308993      3.336085
  C      -2.655168     -2.185959      2.584542
  O      -2.499540     -2.111066      1.155508
  C      -2.956670     -1.041773      0.511042
  N      -3.453282     -0.008022      1.162641
  C      -3.996606      0.988978      0.435970
  N      -4.076019      1.070115     -0.867271
  C      -3.516160      0.046467     -1.576553
  C      -3.524472      0.050828     -2.988332
  C      -2.950907     -1.009939     -3.654540
  C      -2.379663     -2.060379     -2.908720
  N      -2.358700     -2.095589     -1.589903
  C      -2.913462     -1.061899     -0.925817
  C      -5.827060      0.372540      6.633229
  C      -5.831469     -1.183004      6.755193
  C      -6.992455     -1.850714      6.009139
  O      -6.715006     -1.830798      4.596950
  C      -7.590606     -1.374246      3.670731
  N      -8.759944     -0.853456      4.001294
  C      -9.614585     -0.600495      2.994168
  N      -9.480860     -0.937336      1.728835
  C      -8.256472     -1.407547      1.361432
  C      -7.985064     -1.750469      0.021568
  C      -6.742051     -2.291176     -0.281808
  C      -5.791626     -2.412568      0.728160
  N      -5.989248     -2.049272      1.997101
  C      -7.217364     -1.583171      2.311187
  H      -5.405121      4.784344      3.561078
  H      -5.914679      3.066126      3.807733
  H      -6.717075      5.287899      5.781586
  H      -7.683242      4.860653      4.350535
  H      -8.495763      3.512922      6.299443
  H      -6.809127      2.974752      6.601675
  H     -11.977020      2.482960      4.525229
  H     -10.813323      1.719730      0.133515
  H      -8.574049      1.395445     -0.990653
  H      -6.515191      1.495009      0.377254
  H      -1.506580     -0.828060      5.442667
  H      -3.177933     -1.049053      4.865594
  H      -0.770461     -1.917366      3.596874
  H      -1.308472     -0.525423      2.648153
  H      -3.689182     -1.912463      2.838013
  H      -2.498179     -3.246740      2.801409
  H      -4.419083      1.808789      1.007686
  H      -3.974963      0.891548     -3.505557
  H      -2.930707     -1.044020     -4.738418
  H      -1.917917     -2.908862     -3.409149
  H      -6.509853      0.652794      5.824735
  H      -6.245499      0.769648      7.575467
  H      -4.901561     -1.589073      6.339619
  H      -5.894265     -1.473049      7.808451
  H      -7.949524     -1.357651      6.212802
  H      -7.064990     -2.912114      6.280945
  H     -10.559116     -0.129936      3.275648
  H      -8.751474     -1.616857     -0.733303
  H      -6.503422     -2.605749     -1.292233
  H      -4.810726     -2.832610      0.513823
95
Coordinates from ORCA-job orca E -6422.269625982719
  N      -4.585395      3.715601      5.175064
  Mo     -3.980482      1.899387      4.708169
  N      -4.535568      0.970283      6.339513
  C      -3.626488      1.070589      7.481723
  C      -3.004041      2.466356      7.522303
  N      -2.457036      2.801697      6.181309
  C      -2.400443      4.264252      5.967234
  C      -3.813779      4.799009      5.732352
  C      -1.117128      2.198401      5.976003
  C      -1.103439      1.594179      4.567297
  N      -2.342117      0.840553      4.447019
  H      -3.775610      5.657044      5.036408
  H      -4.260740      5.165956      6.677113
  H      -1.799100      4.441200      5.064971
  H      -1.916627      4.767777      6.822893
  H      -0.207462      0.967891      4.426341
  H      -1.079329      2.400666      3.815977
  H      -0.970165      1.392126      6.707190
  H      -0.316454      2.942526      6.108782
  H      -4.161811      0.897097      8.430351
  H      -2.827895      0.306801      7.407835
  H      -3.794432      3.187911      7.765231
  H      -2.215778      2.530833      8.291581
  C      -5.685113      4.035816      4.299674
  C      -6.970057      4.490076      5.031190
  C      -7.563603      3.293411      5.765237
  O      -7.656424      2.211527      4.829945
  C      -8.752296      2.130960      4.022968
  N      -9.954906      2.241267      4.581435
  C     -11.020135      2.104428      3.768057
  N     -11.018660      1.935281      2.453599
  C      -9.789725      1.872608      1.860540
  C      -9.686880      1.707170      0.466127
  C      -8.419396      1.623429     -0.090838
  C      -7.290260      1.771825      0.731361
  N      -7.337679      1.950917      2.054964
  C      -8.578070      1.966852      2.623091
  C      -2.187989     -0.597295      4.620524
  C      -1.625370     -1.309815      3.358281
  C      -2.657823     -2.168261      2.611525
  O      -2.484439     -2.122431      1.175024
  C      -2.887024     -1.038727      0.506573
  N      -3.326454      0.037624      1.140463
  C      -3.803803      1.055057      0.384133
  N      -3.871022      1.116962     -0.932875
  C      -3.367375      0.039577     -1.612988
  C      -3.365112      0.013824     -3.027277
  C      -2.849543     -1.096400     -3.673019
  C      -2.344045     -2.167577     -2.903969
  N      -2.332343     -2.180412     -1.573594
  C      -2.833960     -1.094424     -0.932662
  C      -5.793989      0.303515      6.655873
  C      -5.715319     -1.256051      6.768398
  C      -6.864707     -2.002596      6.086496
  O      -6.684445     -1.942876      4.660460
  C      -7.690331     -1.534630      3.864481
  N      -8.859341     -1.160633      4.364049
  C      -9.854640     -0.899594      3.477841
  N      -9.823012     -1.083133      2.164513
  C      -8.598565     -1.391385      1.629534
  C      -8.429204     -1.522661      0.231278
  C      -7.178867     -1.887641     -0.255164
  C      -6.113431     -2.046063      0.643821
  N      -6.213340     -1.870667      1.966089
  C      -7.446038     -1.576321      2.453221
  H      -5.399233      4.796134      3.545205
  H      -5.922343      3.078782      3.769138
  H      -6.750046      5.291654      5.751800
  H      -7.693306      4.872810      4.294923
  H      -8.545258      3.492517      6.213810
  H      -6.858205      2.958800      6.536314
  H     -12.000037      2.174980      4.254413
  H     -10.594619      1.602613     -0.127376
  H      -8.287179      1.442986     -1.155602
  H      -6.288858      1.724029      0.298861
  H      -1.506557     -0.812171      5.464517
  H      -3.175388     -1.014288      4.867932
  H      -0.765158     -1.933665      3.639996
  H      -1.266470     -0.542694      2.660779
  H      -3.685505     -1.857527      2.854282
  H      -2.538193     -3.233289      2.843870
  H      -4.182861      1.919124      0.942074
  H      -3.763710      0.873815     -3.567273
  H      -2.825334     -1.152304     -4.762479
  H      -1.929158     -3.054029     -3.394490
  H      -6.519712      0.560570      5.873794
  H      -6.193932      0.684338      7.616267
  H      -4.778242     -1.599484      6.305146
  H      -5.712478     -1.559471      7.825971
  H      -7.842849     -1.576875      6.350753
  H      -6.847479     -3.070207      6.353995
  H     -10.797591     -0.511013      3.903922
  H      -9.279174     -1.349069     -0.429699
  H      -7.015075     -2.033101     -1.324144
  H      -5.119383     -2.324608      0.280238
95
Coordinates from ORCA-job orca E -6422.276887203806
  N      -4.566077      3.678524      5.133866
  Mo     -3.950553      1.853930      4.716703
  N      -4.523990      0.930413      6.341473
  C      -3.634650      1.055302      7.498604
  C      -3.023184      2.453255      7.531204
  N      -2.453357      2.775780      6.193364
  C      -2.396317      4.237382      5.959469
  C      -3.804734      4.768444      5.693596
  C      -1.104961      2.175217      6.004747
  C      -1.069970      1.573619      4.594773
  N      -2.300851      0.810248      4.468273
  H      -3.753018      5.619030      4.988967
  H      -4.268469      5.149170      6.625547
  H      -1.778729      4.397817      5.064852
  H      -1.921449      4.750126      6.815125
  H      -0.168698      0.952392      4.460910
  H      -1.040145      2.379557      3.843004
  H      -0.964104      1.373172      6.742025
  H      -0.313448      2.927346      6.150731
  H      -4.183915      0.888770      8.441217
  H      -2.827840      0.297578      7.452099
  H      -3.818591      3.177937      7.748649
  H      -2.247112      2.534052      8.311711
  C      -5.657237      3.989162      4.238295
  C      -6.956490      4.452917      4.937388
  C      -7.625596      3.288076      5.672061
  O      -7.768737      2.198156      4.740898
  C      -8.853380      2.209418      3.919164
  N     -10.056676      2.404450      4.449032
  C     -11.106978      2.355172      3.602651
  N     -11.084192      2.206111      2.286587
  C      -9.846713      2.050596      1.726779
  C      -9.712279      1.879097      0.334069
  C      -8.441608      1.683237     -0.186119
  C      -7.328400      1.724987      0.671773
  N      -7.402620      1.904342      1.992401
  C      -8.653926      2.035503      2.521967
  C      -2.147496     -0.627269      4.648002
  C      -1.609368     -1.329533      3.373914
  C      -2.683817     -2.165265      2.661388
  O      -2.579097     -2.113841      1.218320
  C      -3.034481     -1.013722      0.614103
  N      -3.456960      0.022087      1.323150
  C      -3.993288      1.061419      0.643196
  N      -4.140825      1.185235     -0.662927
  C      -3.661116      0.145327     -1.417281
  C      -3.744698      0.181750     -2.827675
  C      -3.251950     -0.889933     -3.552550
  C      -2.684140     -1.983283     -2.865545
  N      -2.589319     -2.058499     -1.540084
  C      -3.068645     -1.009785     -0.824594
  C      -5.774607      0.250220      6.633917
  C      -5.663193     -1.292015      6.814628
  C      -6.778707     -2.050501      6.114786
  O      -6.512871     -2.047317      4.698380
  C      -7.455646     -1.612049      3.849996
  N      -8.587761     -1.093746      4.293589
  C      -9.522412     -0.770709      3.366501
  N      -9.473604     -1.003379      2.064896
  C      -8.279034     -1.474729      1.587314
  C      -8.083102     -1.673144      0.201917
  C      -6.867310     -2.182455     -0.231316
  C      -5.849745     -2.425134      0.706905
  N      -5.970247     -2.197123      2.016869
  C      -7.177282     -1.753012      2.450641
  H      -5.355559      4.737478      3.479883
  H      -5.899356      3.036997      3.702489
  H      -6.731503      5.261084      5.650419
  H      -7.653537      4.845849      4.181006
  H      -8.607249      3.548798      6.090291
  H      -6.967423      2.919130      6.469832
  H     -12.091377      2.491962      4.063448
  H     -10.608228      1.854319     -0.286090
  H      -8.293163      1.487370     -1.248809
  H      -6.322463      1.586300      0.266915
  H      -1.465196     -0.840595      5.492417
  H      -3.133047     -1.044573      4.901340
  H      -0.745911     -1.962725      3.625346
  H      -1.259365     -0.558403      2.675554
  H      -3.696441     -1.841114      2.945514
  H      -2.573111     -3.233661      2.882373
  H      -4.358538      1.887605      1.264068
  H      -4.190298      1.056475     -3.303775
  H      -3.294416     -0.898227     -4.643002
  H      -2.287933     -2.837625     -3.423284
  H      -6.477662      0.465977      5.817935
  H      -6.217047      0.659687      7.563371
  H      -4.701852     -1.643187      6.409348
  H      -5.699300     -1.556120      7.882914
  H      -7.762741     -1.603005      6.312739
  H      -6.792479     -3.106979      6.422989
  H     -10.407477     -0.235944      3.742695
  H      -8.888822     -1.423742     -0.489719
  H      -6.686738     -2.376004     -1.289958
  H      -4.881432     -2.816984      0.381431
95
Coordinates from ORCA-job orca E -6422.281789681377
  N      -4.536013      3.702770      5.130795
  Mo     -3.923603      1.873243      4.735115
  N      -4.525630      0.934139      6.333155
  C      -3.647725      1.047146      7.502347
  C      -3.033048      2.442389      7.549887
  N      -2.443259      2.777453      6.219659
  C      -2.377018      4.242538      5.992014
  C      -3.776957      4.784072      5.709373
  C      -1.091051      2.178292      6.031773
  C      -1.043993      1.610848      4.609762
  N      -2.267990      0.842796      4.463285
  H      -3.710105      5.640790      5.013190
  H      -4.250673      5.162984      6.637354
  H      -1.744403      4.397167      5.106977
  H      -1.904316      4.745210      6.854717
  H      -0.140643      0.994284      4.466578
  H      -1.007480      2.431869      3.875206
  H      -0.957630      1.364878      6.757675
  H      -0.306879      2.932473      6.206064
  H      -4.207774      0.876822      8.438479
  H      -2.843689      0.285959      7.464751
  H      -3.825785      3.172877      7.757773
  H      -2.265414      2.519368      8.339187
  C      -5.629744      4.015871      4.236290
  C      -6.923504      4.467996      4.946369
  C      -7.605372      3.318236      5.700220
  O      -7.795960      2.205394      4.799557
  C      -8.913407      2.231372      4.032742
  N     -10.094702      2.414400      4.609887
  C     -11.173960      2.358931      3.798649
  N     -11.198043      2.216245      2.482329
  C      -9.978686      2.073160      1.878873
  C      -9.882997      1.908541      0.480737
  C      -8.628637      1.725638     -0.080510
  C      -7.489089      1.756254      0.745505
  N      -7.527637      1.922266      2.066347
  C      -8.761612      2.058508      2.630084
  C      -2.105001     -0.595219      4.635499
  C      -1.546049     -1.290164      3.367080
  C      -2.601284     -2.141802      2.645523
  O      -2.465008     -2.125368      1.201423
  C      -2.941241     -1.054392      0.557627
  N      -3.428824     -0.019925      1.228345
  C      -3.962724      0.985846      0.500192
  N      -4.054861      1.083098     -0.812814
  C      -3.514868      0.039863     -1.520238
  C      -3.539991      0.043375     -2.931867
  C      -2.987637     -1.030353     -3.610445
  C      -2.419853     -2.089380     -2.876028
  N      -2.377310     -2.136096     -1.546093
  C      -2.917017     -1.085599     -0.878659
  C      -5.787177      0.261170      6.585771
  C      -5.690853     -1.275161      6.764868
  C      -6.816190     -2.018370      6.069852
  O      -6.579610     -2.020250      4.640988
  C      -7.546265     -1.614475      3.801393
  N      -8.687106     -1.120676      4.246750
  C      -9.631962     -0.820875      3.323317
  N      -9.583405     -1.038935      2.022362
  C      -8.384350     -1.489118      1.543560
  C      -8.186443     -1.666579      0.155111
  C      -6.959131     -2.127428     -0.287454
  C      -5.932853     -2.362287      0.645652
  N      -6.061475     -2.169356      1.958431
  C      -7.275513     -1.757481      2.398651
  H      -5.329398      4.764233      3.478841
  H      -5.881714      3.076261      3.683633
  H      -6.685908      5.276055      5.656589
  H      -7.621936      4.867985      4.194665
  H      -8.574640      3.609806      6.128276
  H      -6.949777      2.939455      6.495940
  H     -12.142099      2.477733      4.295062
  H     -10.798074      1.887562     -0.111466
  H      -8.510386      1.544188     -1.150619
  H      -6.494779      1.629958      0.307771
  H      -1.433129     -0.799812      5.490673
  H      -3.086609     -1.023924      4.883648
  H      -0.680650     -1.914875      3.633222
  H      -1.187855     -0.517786      2.674003
  H      -3.623756     -1.830416      2.899150
  H      -2.482759     -3.204750      2.888320
  H      -4.394894      1.806279      1.084102
  H      -3.990397      0.893158     -3.446478
  H      -2.984669     -1.065265     -4.700863
  H      -1.978391     -2.942070     -3.400179
  H      -6.470708      0.492633      5.755269
  H      -6.246335      0.673740      7.506063
  H      -4.729997     -1.636769      6.367912
  H      -5.728246     -1.539040      7.833599
  H      -7.795556     -1.569996      6.283315
  H      -6.831053     -3.075847      6.374000
  H     -10.521714     -0.307769      3.703571
  H      -9.000201     -1.425337     -0.529421
  H      -6.771489     -2.290767     -1.349663
  H      -4.953836     -2.711840      0.308041
95
Coordinates from ORCA-job orca E -6422.285624109436
  N      -4.472891      3.725661      5.075938
  Mo     -3.893916      1.873837      4.750167
  N      -4.550161      0.960971      6.334217
  C      -3.692152      1.073141      7.519617
  C      -3.050237      2.454872      7.556804
  N      -2.427132      2.761108      6.231526
  C      -2.324235      4.223912      5.980721
  C      -3.702731      4.795965      5.658977
  C      -1.080693      2.132785      6.068053
  C      -1.019118      1.574089      4.644047
  N      -2.250729      0.823321      4.477992
  H      -3.598450      5.643413      4.955543
  H      -4.187402      5.200134      6.570950
  H      -1.667908      4.343221      5.107544
  H      -1.851557      4.725706      6.843981
  H      -0.123580      0.943918      4.507342
  H      -0.955254      2.398668      3.915555
  H      -0.978600      1.317884      6.797377
  H      -0.290940      2.876045      6.265862
  H      -4.272920      0.929495      8.448481
  H      -2.904744      0.293875      7.512924
  H      -3.827561      3.209888      7.733633
  H      -2.294770      2.531773      8.358310
  C      -5.556467      4.040093      4.167528
  C      -6.843566      4.510287      4.864212
  C      -7.517485      3.378082      5.640207
  O      -7.685864      2.232490      4.770992
  C      -8.793773      2.221623      3.993315
  N      -9.984617      2.404266      4.547724
  C     -11.050925      2.293058      3.721796
  N     -11.054318      2.086352      2.413137
  C      -9.822929      1.939989      1.832974
  C      -9.699597      1.710697      0.444479
  C      -8.434841      1.529030     -0.089466
  C      -7.308783      1.608132      0.754509
  N      -7.373267      1.830797      2.065442
  C      -8.617826      1.983699      2.599697
  C      -2.119462     -0.620171      4.641936
  C      -1.600055     -1.315813      3.358746
  C      -2.708823     -2.103858      2.649097
  O      -2.608909     -2.062362      1.199942
  C      -3.055382     -0.946509      0.606974
  N      -3.462677      0.087442      1.332879
  C      -3.958445      1.148108      0.658269
  N      -4.085819      1.303255     -0.647449
  C      -3.634959      0.253523     -1.408126
  C      -3.708556      0.309897     -2.816634
  C      -3.245893     -0.770548     -3.551616
  C      -2.718110     -1.886286     -2.875672
  N      -2.630802     -1.986557     -1.549306
  C      -3.083815     -0.929321     -0.828631
  C      -5.833269      0.315417      6.554273
  C      -5.758508     -1.213024      6.777742
  C      -6.878655     -1.973238      6.093936
  O      -6.629165     -2.025653      4.663622
  C      -7.595741     -1.675391      3.796684
  N      -8.758814     -1.194844      4.199230
  C      -9.690498     -0.947535      3.244642
  N      -9.604692     -1.194237      1.950363
  C      -8.386335     -1.638253      1.516271
  C      -8.148676     -1.848924      0.136540
  C      -6.900303     -2.286270     -0.264361
  C      -5.892560     -2.483195      0.701119
  N      -6.063427     -2.271357      2.005050
  C      -7.294454     -1.868067      2.403737
  H      -5.240870      4.766916      3.395942
  H      -5.828280      3.103329      3.617212
  H      -6.610737      5.333174      5.560282
  H      -7.537155      4.899437      4.101599
  H      -8.490566      3.676001      6.055645
  H      -6.868128      3.020416      6.450932
  H     -12.028842      2.406321      4.200530
  H     -10.605616      1.649723     -0.160106
  H      -8.294951      1.308519     -1.149661
  H      -6.307113      1.480031      0.334323
  H      -1.451961     -0.845957      5.495608
  H      -3.110181     -1.024559      4.895400
  H      -0.754866     -1.978368      3.598448
  H      -1.220725     -0.546097      2.673290
  H      -3.708564     -1.749719      2.930386
  H      -2.638181     -3.176485      2.870097
  H      -4.320038      1.971729      1.286021
  H      -4.125717      1.202287     -3.285756
  H      -3.283807     -0.767157     -4.642208
  H      -2.348551     -2.742633     -3.448192
  H      -6.484858      0.540301      5.695354
  H      -6.318418      0.764060      7.445248
  H      -4.791064     -1.593008      6.414540
  H      -5.813625     -1.446129      7.853446
  H      -7.861515     -1.520407      6.278744
  H      -6.898484     -3.020293      6.433025
  H     -10.608921     -0.463405      3.593374
  H      -8.952143     -1.643736     -0.572027
  H      -6.678839     -2.465593     -1.317906
  H      -4.897924     -2.817180      0.393019
95
Coordinates from ORCA-job orca E -6422.289482595491
  N      -4.479332      3.715275      5.046309
  Mo     -3.898457      1.857771      4.771811
  N      -4.560143      0.945383      6.348834
  C      -3.711861      1.068959      7.539001
  C      -3.075840      2.452125      7.566051
  N      -2.448440      2.747737      6.240239
  C      -2.342841      4.210108      5.976256
  C      -3.715164      4.785046      5.636005
  C      -1.099543      2.118810      6.086893
  C      -1.024245      1.577202      4.658121
  N      -2.250141      0.821453      4.471136
  H      -3.599005      5.631295      4.932805
  H      -4.209344      5.194603      6.540582
  H      -1.677505      4.316921      5.108597
  H      -1.873155      4.715748      6.838488
  H      -0.124881      0.952820      4.519383
  H      -0.955291      2.410691      3.940547
  H      -1.008446      1.298416      6.811213
  H      -0.315506      2.862481      6.305924
  H      -4.297021      0.932364      8.466742
  H      -2.923434      0.291373      7.544962
  H      -3.853394      3.210029      7.728680
  H      -2.323205      2.541263      8.369100
  C      -5.570874      4.024821      4.144985
  C      -6.848208      4.503120      4.850830
  C      -7.506466      3.381782      5.639829
  O      -7.698279      2.241039      4.766273
  C      -8.823948      2.236525      4.009515
  N     -10.001572      2.424188      4.589124
  C     -11.086056      2.333509      3.783073
  N     -11.118359      2.134898      2.473824
  C      -9.901189      1.983368      1.865937
  C      -9.809868      1.776473      0.470946
  C      -8.559086      1.603627     -0.094156
  C      -7.414827      1.654834      0.727986
  N      -7.449262      1.849480      2.045182
  C      -8.680426      2.007484      2.607520
  C      -2.115285     -0.623669      4.625361
  C      -1.597290     -1.317855      3.340393
  C      -2.708772     -2.096377      2.628037
  O      -2.587978     -2.066370      1.178692
  C      -3.034721     -0.959530      0.564235
  N      -3.477791      0.074488      1.270569
  C      -3.959215      1.126600      0.572297
  N      -4.039870      1.274740     -0.738893
  C      -3.560536      0.221231     -1.477918
  C      -3.591490      0.266282     -2.888754
  C      -3.103558     -0.819502     -3.600626
  C      -2.593257     -1.927616     -2.899643
  N      -2.545124     -2.017212     -1.569714
  C      -3.023661     -0.955198     -0.871770
  C      -5.839900      0.288763      6.560169
  C      -5.746264     -1.234439      6.806355
  C      -6.854626     -2.008724      6.121124
  O      -6.585389     -2.056322      4.694702
  C      -7.555144     -1.696605      3.836352
  N      -8.708832     -1.207673      4.257122
  C      -9.645233     -0.929344      3.315647
  N      -9.569423     -1.143405      2.013885
  C      -8.362176     -1.604650      1.562354
  C      -8.138258     -1.793650      0.175823
  C      -6.899717     -2.241904     -0.244210
  C      -5.889648     -2.481717      0.710597
  N      -6.050765     -2.300520      2.020548
  C      -7.269868     -1.877860      2.437155
  H      -5.259607      4.745214      3.364532
  H      -5.851292      3.091312      3.594407
  H      -6.613133      5.332081      5.538967
  H      -7.550273      4.889993      4.094512
  H      -8.468660      3.688212      6.072872
  H      -6.847160      3.016648      6.438643
  H     -12.053069      2.447654      4.283991
  H     -10.729386      1.736246     -0.114672
  H      -8.442134      1.412732     -1.161570
  H      -6.425248      1.533727      0.281057
  H      -1.450510     -0.850627      5.480649
  H      -3.105638     -1.029813      4.879877
  H      -0.757002     -1.986400      3.579759
  H      -1.209045     -0.549205      2.658736
  H      -3.706763     -1.728811      2.896563
  H      -2.654746     -3.168631      2.857045
  H      -4.354854      1.948783      1.181562
  H      -3.998313      1.152447     -3.378115
  H      -3.109198     -0.826196     -4.691735
  H      -2.204273     -2.787112     -3.454841
  H      -6.476638      0.489361      5.686132
  H      -6.350243      0.754003      7.429282
  H      -4.769559     -1.604749      6.457583
  H      -5.805920     -1.462332      7.882873
  H      -7.843070     -1.560263      6.287735
  H      -6.874230     -3.054831      6.463748
  H     -10.563945     -0.459386      3.687020
  H      -8.945803     -1.563645     -0.520582
  H      -6.686577     -2.401498     -1.302724
  H      -4.904688     -2.829875      0.386230
95
Coordinates from ORCA-job orca E -6422.292886967170
  N      -4.453811      3.702910      5.009492
  Mo     -3.862650      1.841749      4.796956
  N      -4.546259      0.929643      6.361371
  C      -3.722588      1.064715      7.566906
  C      -3.094985      2.451247      7.590450
  N      -2.452325      2.737454      6.269224
  C      -2.345000      4.199421      5.996714
  C      -3.707999      4.772422      5.621366
  C      -1.096744      2.114140      6.140494
  C      -0.987710      1.589490      4.708185
  N      -2.202630      0.824657      4.486034
  H      -3.572413      5.620066      4.923201
  H      -4.225894      5.182346      6.512761
  H      -1.660884      4.300092      5.143186
  H      -1.892810      4.709880      6.865228
  H      -0.080096      0.974799      4.579970
  H      -0.910018      2.431697      4.001665
  H      -1.022022      1.286395      6.858041
  H      -0.323096      2.859444      6.389847
  H      -4.321978      0.934119      8.486711
  H      -2.931525      0.290529      7.593063
  H      -3.878166      3.207691      7.732705
  H      -2.353963      2.554277      8.402822
  C      -5.538813      4.014435      4.102127
  C      -6.821554      4.500863      4.799440
  C      -7.486721      3.388431      5.590892
  O      -7.694126      2.252583      4.714094
  C      -8.828157      2.255939      3.966552
  N      -9.997535      2.450920      4.560170
  C     -11.093833      2.371014      3.769537
  N     -11.144232      2.173692      2.461795
  C      -9.937289      2.014622      1.837210
  C      -9.869723      1.812389      0.440659
  C      -8.628906      1.634848     -0.143217
  C      -7.472392      1.671820      0.662167
  N      -7.484993      1.859161      1.981293
  C      -8.706311      2.027115      2.561739
  C      -2.053881     -0.619754      4.633804
  C      -1.543278     -1.306151      3.342478
  C      -2.657054     -2.091274      2.644082
  O      -2.554264     -2.054878      1.194029
  C      -3.042283     -0.960651      0.587846
  N      -3.514618      0.054835      1.301886
  C      -4.030814      1.096962      0.612899
  N      -4.120412      1.249703     -0.697282
  C      -3.619404      0.212919     -1.445744
  C      -3.664259      0.262445     -2.856342
  C      -3.156236     -0.808517     -3.576381
  C      -2.612189     -1.906333     -2.883754
  N      -2.549023     -1.998213     -1.555018
  C      -3.046764     -0.950896     -0.848195
  C      -5.825023      0.261917      6.549969
  C      -5.727692     -1.259486      6.808067
  C      -6.834158     -2.037226      6.120611
  O      -6.562286     -2.076839      4.693356
  C      -7.535624     -1.718064      3.837277
  N      -8.685730     -1.225765      4.265192
  C      -9.624930     -0.937529      3.329849
  N      -9.551451     -1.133852      2.024810
  C      -8.350153     -1.604166      1.565594
  C      -8.132693     -1.781654      0.176304
  C      -6.899530     -2.237476     -0.252322
  C      -5.891775     -2.501082      0.697948
  N      -6.048776     -2.335374      2.010764
  C      -7.260170     -1.899081      2.435904
  H      -5.219013      4.733596      3.322402
  H      -5.814136      3.086892      3.545470
  H      -6.592686      5.334373      5.484229
  H      -7.519971      4.888575      4.040178
  H      -8.445595      3.703237      6.025007
  H      -6.831342      3.016006      6.389032
  H     -12.052757      2.494296      4.283872
  H     -10.798215      1.782153     -0.130684
  H      -8.528541      1.451201     -1.212777
  H      -6.491380      1.543215      0.198877
  H      -1.381474     -0.842064      5.484012
  H      -3.038341     -1.037255      4.896296
  H      -0.695540     -1.969656      3.568639
  H      -1.168618     -0.531281      2.660258
  H      -3.653585     -1.730961      2.926914
  H      -2.594778     -3.163251      2.871231
  H      -4.446436      1.904007      1.228544
  H      -4.098573      1.138957     -3.339086
  H      -3.172432     -0.812351     -4.667260
  H      -2.207595     -2.754505     -3.445149
  H      -6.438083      0.448116      5.657501
  H      -6.364660      0.734884      7.396642
  H      -4.748015     -1.629455      6.467401
  H      -5.790630     -1.484003      7.885198
  H      -7.822974     -1.589601      6.285239
  H      -6.855256     -3.084712      6.458451
  H     -10.542509     -0.471007      3.710055
  H      -8.940808     -1.537957     -0.514463
  H      -6.688566     -2.386401     -1.312669
  H      -4.912253     -2.856559      0.366132
95
Coordinates from ORCA-job orca E -6422.296128729890
  N      -4.432931      3.684116      4.964429
  Mo     -3.838013      1.817323      4.820684
  N      -4.540926      0.915662      6.381639
  C      -3.738300      1.065566      7.600365
  C      -3.112702      2.453156      7.610446
  N      -2.460295      2.719853      6.288383
  C      -2.346787      4.180042      6.002230
  C      -3.699979      4.752610      5.594821
  C      -1.100471      2.096722      6.181936
  C      -0.962681      1.582697      4.748436
  N      -2.169970      0.813238      4.495498
  H      -3.544860      5.599773      4.899782
  H      -4.237568      5.166043      6.473313
  H      -1.647516      4.271455      5.160036
  H      -1.908790      4.697854      6.873753
  H      -0.049068      0.974444      4.631678
  H      -0.875778      2.430969      4.050004
  H      -1.042371      1.262916      6.894008
  H      -0.333405      2.840823      6.455223
  H      -4.349821      0.948520      8.514147
  H      -2.947248      0.292319      7.649231
  H      -3.899280      3.209986      7.732765
  H      -2.379698      2.571779      8.428204
  C      -5.511846      4.006760      4.055952
  C      -6.796534      4.503913      4.747194
  C      -7.471259      3.395287      5.539668
  O      -7.688039      2.262786      4.660802
  C      -8.825624      2.270258      3.920379
  N      -9.990151      2.469541      4.521198
  C     -11.093862      2.394119      3.741207
  N     -11.154744      2.194517      2.435335
  C      -9.953832      2.030943      1.801758
  C      -9.900831      1.829254      0.404829
  C      -8.665233      1.650819     -0.189566
  C      -7.501468      1.682778      0.605490
  N      -7.501351      1.867755      1.924610
  C      -8.716693      2.039658      2.515696
  C      -2.014291     -0.631285      4.631390
  C      -1.521757     -1.307119      3.327579
  C      -2.646253     -2.084391      2.636457
  O      -2.560400     -2.033815      1.187115
  C      -3.066474     -0.941746      0.594647
  N      -3.546374      0.062267      1.318267
  C      -4.076592      1.105825      0.641344
  N      -4.172257      1.267206     -0.666739
  C      -3.667894      0.241654     -1.426864
  C      -3.723909      0.300890     -2.836705
  C      -3.215412     -0.761449     -3.567547
  C      -2.659173     -1.861210     -2.886254
  N      -2.585049     -1.960102     -1.559761
  C      -3.082942     -0.921242     -0.841256
  C      -5.819058      0.242061      6.556069
  C      -5.720223     -1.274641      6.836256
  C      -6.826518     -2.058637      6.154890
  O      -6.554169     -2.101595      4.726955
  C      -7.523007     -1.746658      3.864454
  N      -8.672852     -1.248210      4.285254
  C      -9.602843     -0.951344      3.344367
  N      -9.517521     -1.133581      2.038624
  C      -8.317715     -1.613629      1.586720
  C      -8.090883     -1.781776      0.198802
  C      -6.859477     -2.249604     -0.222162
  C      -5.866897     -2.538285      0.735901
  N      -6.033569     -2.383211      2.048376
  C      -7.241318     -1.929991      2.465748
  H      -5.183468      4.724903      3.277713
  H      -5.787491      3.086143      3.496497
  H      -6.569688      5.340610      5.429126
  H      -7.491852      4.893485      3.986108
  H      -8.428953      3.713976      5.974313
  H      -6.818784      3.017326      6.337597
  H     -12.047335      2.524022      4.263684
  H     -10.834517      1.802536     -0.157789
  H      -8.573975      1.470763     -1.261011
  H      -6.524251      1.552206      0.133382
  H      -1.330998     -0.857077      5.471682
  H      -2.993567     -1.056478      4.903619
  H      -0.672143     -1.974816      3.533732
  H      -1.155830     -0.524188      2.649655
  H      -3.637725     -1.722165      2.935316
  H      -2.586366     -3.158102      2.854869
  H      -4.501160      1.901355      1.264702
  H      -4.168269      1.177340     -3.310190
  H      -3.240655     -0.758327     -4.658222
  H      -2.254333     -2.703951     -3.455269
  H      -6.411841      0.410034      5.645645
  H      -6.382281      0.724873      7.380788
  H      -4.740152     -1.649386      6.501727
  H      -5.783825     -1.485501      7.916244
  H      -7.813969     -1.608299      6.318683
  H      -6.849070     -3.105022      6.494847
  H     -10.522611     -0.487727      3.720908
  H      -8.890239     -1.523274     -0.496620
  H      -6.638949     -2.391262     -1.281395
  H      -4.890335     -2.906615      0.410142
95
Coordinates from ORCA-job orca E -6422.299227848113
  N      -4.409344      3.672398      4.926115
  Mo     -3.802408      1.803327      4.845671
  N      -4.532422      0.902545      6.396080
  C      -3.757994      1.063149      7.633764
  C      -3.136670      2.453545      7.641167
  N      -2.469094      2.710857      6.322384
  C      -2.353699      4.171630      6.031783
  C      -3.696993      4.738713      5.587799
  C      -1.102177      2.094058      6.241634
  C      -0.924389      1.598080      4.806121
  N      -2.118530      0.820341      4.511818
  H      -3.522828      5.591118      4.903179
  H      -4.261286      5.146533      6.452650
  H      -1.635240      4.262964      5.205745
  H      -1.938400      4.694497      6.911699
  H      -0.001443      1.000536      4.705978
  H      -0.827590      2.455185      4.119410
  H      -1.060579      1.249895      6.943070
  H      -0.346085      2.837979      6.545922
  H      -4.387554      0.954038      8.536389
  H      -2.965848      0.292465      7.707395
  H      -3.930173      3.206419      7.744890
  H      -2.416058      2.585580      8.468114
  C      -5.479100      4.014662      4.015546
  C      -6.765748      4.511856      4.703985
  C      -7.444000      3.396870      5.490587
  O      -7.667959      2.270525      4.604840
  C      -8.811061      2.279863      3.878359
  N      -9.968769      2.484851      4.489266
  C     -11.082300      2.414052      3.722252
  N     -11.157797      2.210686      2.417807
  C      -9.963921      2.040272      1.772998
  C      -9.927171      1.839194      0.375042
  C      -8.698223      1.659296     -0.232001
  C      -7.525260      1.685377      0.550978
  N      -7.510644      1.869062      1.869299
  C      -8.718647      2.045424      2.473559
  C      -1.951050     -0.623766      4.635574
  C      -1.472511     -1.290280      3.321640
  C      -2.603801     -2.071192      2.644509
  O      -2.542297     -2.014618      1.195446
  C      -3.079031     -0.934165      0.613157
  N      -3.568373      0.060037      1.342291
  C      -4.128851      1.094035      0.673326
  N      -4.244485      1.251943     -0.633244
  C      -3.733976      0.235726     -1.400331
  C      -3.814052      0.292086     -2.809323
  C      -3.301583     -0.762364     -3.546962
  C      -2.716489     -1.853264     -2.873344
  N      -2.618670     -1.947370     -1.548978
  C      -3.120137     -0.915589     -0.822915
  C      -5.809643      0.220844      6.546567
  C      -5.708338     -1.293265      6.833013
  C      -6.812041     -2.078918      6.149342
  O      -6.542064     -2.116250      4.720393
  C      -7.511077     -1.761097      3.861051
  N      -8.659520     -1.264210      4.286893
  C      -9.591088     -0.960864      3.349509
  N      -9.506825     -1.128955      2.042472
  C      -8.310135     -1.611466      1.585257
  C      -8.088979     -1.772012      0.196579
  C      -6.861463     -2.243967     -0.230037
  C      -5.870331     -2.549049      0.724728
  N      -6.032336     -2.404384      2.038370
  C      -7.234986     -1.941688      2.461311
  H      -5.142726      4.740969      3.247819
  H      -5.753124      3.104006      3.445394
  H      -6.541959      5.346609      5.389698
  H      -7.460190      4.905689      3.944091
  H      -8.400326      3.711489      5.931882
  H      -6.788505      3.011881      6.283081
  H     -12.028946      2.551377      4.255297
  H     -10.867011      1.817129     -0.177808
  H      -8.618258      1.484158     -1.306174
  H      -6.552078      1.552605      0.069213
  H      -1.256261     -0.850055      5.466258
  H      -2.923354     -1.060857      4.916933
  H      -0.616468     -1.955639      3.510030
  H      -1.122000     -0.499984      2.643695
  H      -3.591206     -1.712867      2.962185
  H      -2.536982     -3.145151      2.859481
  H      -4.559284      1.881873      1.302033
  H      -4.280749      1.160636     -3.276444
  H      -3.345550     -0.761244     -4.637345
  H      -2.308421     -2.691411     -3.447085
  H      -6.380502      0.378489      5.618749
  H      -6.397924      0.702785      7.353967
  H      -4.726868     -1.667676      6.500929
  H      -5.774274     -1.500443      7.913812
  H      -7.799161     -1.628455      6.316634
  H      -6.833717     -3.126818      6.483695
  H     -10.512057     -0.505319      3.731761
  H      -8.889679     -1.506256     -0.494817
  H      -6.643111     -2.378424     -1.290849
  H      -4.897156     -2.922850      0.394267
95
Coordinates from ORCA-job orca E -6422.302212011764
  N      -4.391295      3.662340      4.890437
  Mo     -3.777601      1.789622      4.868464
  N      -4.530579      0.894667      6.414703
  C      -3.778762      1.065099      7.666821
  C      -3.156287      2.455608      7.668719
  N      -2.478384      2.700791      6.351223
  C      -2.360146      4.161685      6.056602
  C      -3.695327      4.724034      5.582956
  C      -1.108555      2.084610      6.291087
  C      -0.898400      1.602927      4.854257
  N      -2.081808      0.821759      4.520956
  H      -3.505860      5.582882      4.910228
  H      -4.281929      5.124004      6.436773
  H      -1.626116      4.253296      5.244529
  H      -1.964536      4.689051      6.942850
  H       0.030709      1.012375      4.769988
  H      -0.790600      2.467119      4.178106
  H      -1.083089      1.230931      6.982006
  H      -0.359280      2.824788      6.621104
  H      -4.423698      0.966443      8.559713
  H      -2.988775      0.294399      7.762781
  H      -3.953543      3.206641      7.757200
  H      -2.444188      2.598464      8.501020
  C      -5.453947      4.031536      3.982608
  C      -6.737249      4.526522      4.677149
  C      -7.414468      3.401714      5.453350
  O      -7.647848      2.285694      4.556565
  C      -8.799154      2.297567      3.849819
  N      -9.947864      2.505153      4.475503
  C     -11.073182      2.435684      3.725441
  N     -11.168585      2.228644      2.423012
  C      -9.984214      2.054302      1.762437
  C      -9.968221      1.850309      0.363956
  C      -8.748971      1.669171     -0.259947
  C      -7.563886      1.695381      0.506076
  N      -7.530755      1.880869      1.822505
  C      -8.728778      2.059317      2.444117
  C      -1.911784     -0.622734      4.628713
  C      -1.451886     -1.281865      3.303658
  C      -2.593823     -2.055221      2.634102
  O      -2.545582     -1.993145      1.185554
  C      -3.094046     -0.919634      0.606060
  N      -3.590588      0.071686      1.332669
  C      -4.162825      1.099212      0.662039
  N      -4.281403      1.251606     -0.644376
  C      -3.764754      0.238294     -1.409604
  C      -3.850269      0.289387     -2.818722
  C      -3.334767     -0.763371     -3.554404
  C      -2.740258     -1.849185     -2.878924
  N      -2.636725     -1.936716     -1.555583
  C      -3.140972     -0.905834     -0.830889
  C      -5.806738      0.207741      6.545663
  C      -5.703245     -1.303856      6.841636
  C      -6.806140     -2.096159      6.164042
  O      -6.543197     -2.134547      4.733525
  C      -7.509154     -1.781979      3.872276
  N      -8.659507     -1.283543      4.291717
  C      -9.584205     -0.976310      3.348428
  N      -9.490084     -1.135862      2.041689
  C      -8.292528     -1.622263      1.591129
  C      -8.062860     -1.777949      0.203820
  C      -6.835872     -2.256473     -0.215355
  C      -5.855289     -2.575983      0.746150
  N      -6.025103     -2.436627      2.058464
  C      -7.226642     -1.963756      2.474111
  H      -5.111631      4.769711      3.228585
  H      -5.730783      3.132609      3.399198
  H      -6.512052      5.352920      5.372017
  H      -7.433258      4.929711      3.923565
  H      -8.366784      3.709481      5.907376
  H      -6.750501      3.006288      6.233640
  H     -12.010965      2.577620      4.272318
  H     -10.915937      1.828348     -0.175272
  H      -8.684684      1.493849     -1.335341
  H      -6.596517      1.561092      0.012588
  H      -1.206302     -0.856527      5.448116
  H      -2.879763     -1.064909      4.919290
  H      -0.596190     -1.952117      3.475743
  H      -1.108289     -0.486914      2.627524
  H      -3.575476     -1.691866      2.964356
  H      -2.530211     -3.130200      2.844888
  H      -4.599854      1.884485      1.288363
  H      -4.324463      1.153422     -3.286677
  H      -3.383243     -0.766145     -4.644554
  H      -2.329866     -2.687512     -3.450504
  H      -6.357893      0.355590      5.603630
  H      -6.415906      0.688714      7.338143
  H      -4.722121     -1.679053      6.508712
  H      -5.767392     -1.502326      7.923993
  H      -7.793431     -1.648242      6.337145
  H      -6.821652     -3.144224      6.497567
  H     -10.508675     -0.524768      3.726151
  H      -8.856991     -1.504613     -0.492184
  H      -6.610156     -2.386820     -1.275071
  H      -4.882977     -2.957892      0.421967
95
Coordinates from ORCA-job orca E -6422.305094522888
  N      -4.359068      3.653855      4.845959
  Mo     -3.740012      1.777637      4.885415
  N      -4.527249      0.888592      6.422434
  C      -3.806713      1.068640      7.692395
  C      -3.181863      2.458378      7.695013
  N      -2.483553      2.693473      6.385428
  C      -2.361907      4.154163      6.087225
  C      -3.685554      4.710295      5.575076
  C      -1.111923      2.077588      6.354201
  C      -0.860680      1.609877      4.918265
  N      -2.028953      0.825561      4.537871
  H      -3.478122      5.576648      4.917178
  H      -4.300384      5.100285      6.413615
  H      -1.606462      4.246442      5.295268
  H      -1.993370      4.686576      6.981978
  H       0.074494      1.025767      4.857351
  H      -0.737056      2.480555      4.253350
  H      -1.106110      1.215080      7.034675
  H      -0.371960      2.813596      6.713971
  H      -4.474277      0.980411      8.569701
  H      -3.021390      0.296954      7.816313
  H      -3.982185      3.208347      7.763556
  H      -2.483918      2.610138      8.537333
  C      -5.409905      4.052075      3.935218
  C      -6.690966      4.543198      4.633608
  C      -7.366366      3.411197      5.399948
  O      -7.611016      2.305872      4.490916
  C      -8.775399      2.315754      3.812334
  N      -9.911470      2.525563      4.458774
  C     -11.052076      2.451558      3.731643
  N     -11.175081      2.234260      2.433272
  C     -10.003862      2.056655      1.750565
  C     -10.015203      1.845552      0.352161
  C      -8.809744      1.667541     -0.295867
  C      -7.608400      1.700985      0.446096
  N      -7.550581      1.891615      1.759686
  C      -8.735048      2.068842      2.405067
  C      -1.858545     -0.619277      4.632315
  C      -1.413063     -1.272308      3.299083
  C      -2.563979     -2.043419      2.642077
  O      -2.535783     -1.976568      1.193416
  C      -3.115106     -0.915071      0.625636
  N      -3.632847      0.057976      1.361178
  C      -4.239843      1.072587      0.700509
  N      -4.372982      1.228173     -0.603845
  C      -3.834555      0.233655     -1.378160
  C      -3.934315      0.289096     -2.786465
  C      -3.399672     -0.745919     -3.531857
  C      -2.771628     -1.820041     -2.867005
  N      -2.653134     -1.910477     -1.545747
  C      -3.175743     -0.896040     -0.811740
  C      -5.802852      0.197912      6.525449
  C      -5.697671     -1.311056      6.830322
  C      -6.796743     -2.108246      6.153539
  O      -6.532433     -2.149188      4.723415
  C      -7.496826     -1.797347      3.863655
  N      -8.647027     -1.298475      4.282947
  C      -9.569932     -0.987672      3.338847
  N      -9.474047     -1.140402      2.032131
  C      -8.277933     -1.630890      1.581888
  C      -8.048304     -1.786107      0.194498
  C      -6.824756     -2.271383     -0.224318
  C      -5.847438     -2.601988      0.738187
  N      -6.017430     -2.464314      2.049635
  C      -7.215213     -1.981236      2.464737
  H      -5.057934      4.803601      3.198973
  H      -5.688876      3.166371      3.335059
  H      -6.464636      5.360262      5.338485
  H      -7.387421      4.955470      3.885215
  H      -8.313114      3.714433      5.867524
  H      -6.693659      3.004240      6.166717
  H     -11.978179      2.596470      4.296912
  H     -10.973581      1.819096     -0.167725
  H      -8.766952      1.491270     -1.372155
  H      -6.649748      1.570192     -0.064731
  H      -1.145845     -0.859531      5.443432
  H      -2.823249     -1.065791      4.929259
  H      -0.555443     -1.943571      3.456572
  H      -1.078959     -0.473568      2.622582
  H      -3.540259     -1.679587      2.986951
  H      -2.497629     -3.118930      2.849408
  H      -4.696338      1.840207      1.334146
  H      -4.434942      1.143016     -3.245286
  H      -3.458476     -0.744754     -4.621384
  H      -2.346449     -2.645330     -3.446458
  H      -6.329675      0.337037      5.567990
  H      -6.436028      0.677885      7.300015
  H      -4.714707     -1.685322      6.501573
  H      -5.765589     -1.502926      7.913430
  H      -7.785586     -1.662859      6.325142
  H      -6.808519     -3.155883      6.488146
  H     -10.496488     -0.542101      3.717484
  H      -8.840907     -1.508053     -0.501407
  H      -6.599056     -2.400620     -1.284091
  H      -4.878006     -2.992205      0.414878
95
Coordinates from ORCA-job orca E -6422.308849975159
  N      -4.326584      3.643454      4.799840
  Mo     -3.706088      1.762943      4.897828
  N      -4.525254      0.884716      6.430260
  C      -3.833375      1.076212      7.714310
  C      -3.202985      2.463339      7.714864
  N      -2.485465      2.686000      6.413357
  C      -2.361075      4.145422      6.108734
  C      -3.673964      4.694139      5.562594
  C      -1.115348      2.067020      6.408363
  C      -0.828184      1.608449      4.975353
  N      -1.981230      0.823262      4.549969
  H      -3.452113      5.568238      4.919457
  H      -4.313475      5.073638      6.387635
  H      -1.586277      4.237513      5.335655
  H      -2.018224      4.684950      7.009496
  H       0.110900      1.028001      4.938360
  H      -0.687775      2.483952      4.320112
  H      -1.128645      1.197684      7.080161
  H      -0.381937      2.797360      6.793336
  H      -4.522821      1.001478      8.576050
  H      -3.055382      0.301957      7.866586
  H      -4.004205      3.214117      7.764049
  H      -2.517455      2.622868      8.565726
  C      -5.367076      4.073086      3.888870
  C      -6.644646      4.559183      4.597143
  C      -7.319610      3.421782      5.353321
  O      -7.584099      2.330604      4.430394
  C      -8.765276      2.341202      3.787241
  N      -9.883974      2.556832      4.460629
  C     -11.043817      2.480224      3.763204
  N     -11.202754      2.253028      2.470540
  C     -10.049465      2.069578      1.758998
  C     -10.096274      1.850097      0.361780
  C      -8.909747      1.671010     -0.317015
  C      -7.687959      1.710352      0.393444
  N      -7.598409      1.907136      1.703155
  C      -8.764431      2.085575      2.378413
  C      -1.813818     -0.622303      4.629946
  C      -1.384213     -1.269684      3.288636
  C      -2.541918     -2.038055      2.641334
  O      -2.525138     -1.963058      1.192172
  C      -3.132558     -0.914041      0.631879
  N      -3.685429      0.036329      1.371808
  C      -4.324766      1.034184      0.714398
  N      -4.454756      1.195295     -0.589872
  C      -3.877139      0.225932     -1.367839
  C      -3.969997      0.289014     -2.776754
  C      -3.399250     -0.722524     -3.526654
  C      -2.742099     -1.782109     -2.865821
  N      -2.628097     -1.878419     -1.544661
  C      -3.185884     -0.886160     -0.806762
  C      -5.800750      0.192227      6.508140
  C      -5.697660     -1.314846      6.825293
  C      -6.796193     -2.118910      6.155829
  O      -6.533909     -2.168244      4.725181
  C      -7.493877     -1.815576      3.863530
  N      -8.644045     -1.310221      4.275742
  C      -9.559144     -0.993172      3.325074
  N      -9.454890     -1.141821      2.018668
  C      -8.259407     -1.641747      1.576001
  C      -8.020888     -1.797976      0.189571
  C      -6.800044     -2.294405     -0.221181
  C      -5.832942     -2.638740      0.748578
  N      -6.011525     -2.500951      2.057955
  C      -7.206360     -2.003986      2.464949
  H      -5.006436      4.839648      3.172594
  H      -5.650065      3.202176      3.270839
  H      -6.412330      5.363120      5.314781
  H      -7.342483      4.984913      3.857393
  H      -8.257884      3.723113      5.837940
  H      -6.636912      2.999470      6.102772
  H     -11.954429      2.631167      4.351804
  H     -11.068064      1.820221     -0.132875
  H      -8.895720      1.490805     -1.393242
  H      -6.740662      1.579449     -0.138889
  H      -1.092699     -0.870916      5.430986
  H      -2.775364     -1.071452      4.935156
  H      -0.525203     -1.942261      3.432414
  H      -1.058366     -0.467377      2.612143
  H      -3.514414     -1.675058      2.996687
  H      -2.472252     -3.114495      2.843430
  H      -4.813412      1.779923      1.350008
  H      -4.494522      1.130738     -3.231705
  H      -3.451658     -0.714761     -4.616536
  H      -2.288818     -2.589537     -3.449342
  H      -6.304783      0.323507      5.537300
  H      -6.454823      0.672744      7.265494
  H      -4.714737     -1.691519      6.499143
  H      -5.767006     -1.495579      7.910207
  H      -7.786292     -1.676276      6.327183
  H      -6.802694     -3.165057      6.495434
  H     -10.487175     -0.545592      3.698657
  H      -8.805847     -1.511477     -0.511816
  H      -6.568138     -2.423187     -1.279756
  H      -4.864998     -3.038865      0.432418
95
Coordinates from ORCA-job orca E -6422.310378186759
  N      -4.292521      3.623242      4.753539
  Mo     -3.674978      1.742814      4.937091
  N      -4.524580      0.883353      6.460982
  C      -3.866147      1.091054      7.751727
  C      -3.234146      2.477814      7.737770
  N      -2.486577      2.674313      6.454004
  C      -2.355307      4.125822      6.117266
  C      -3.651669      4.673144      5.524835
  C      -1.115410      2.047148      6.490087
  C      -0.799225      1.582948      5.065032
  N      -1.935721      0.798376      4.589718
  H      -3.403189      5.539661      4.880676
  H      -4.310455      5.067695      6.326230
  H      -1.560906      4.200387      5.362335
  H      -2.031499      4.677807      7.014928
  H       0.140930      1.006627      5.045836
  H      -0.639620      2.465450      4.421969
  H      -1.148528      1.182697      7.166684
  H      -0.392128      2.779431      6.889817
  H      -4.578914      1.034151      8.592605
  H      -3.097617      0.317276      7.938839
  H      -4.031850      3.232905      7.754272
  H      -2.565827      2.650631      8.597999
  C      -5.301957      4.072527      3.821835
  C      -6.586461      4.576384      4.504611
  C      -7.279142      3.449447      5.270479
  O      -7.535857      2.352454      4.356360
  C      -8.725164      2.351173      3.717663
  N      -9.839987      2.566612      4.407131
  C     -11.005234      2.470551      3.731469
  N     -11.176741      2.222110      2.444917
  C     -10.032396      2.040844      1.716151
  C     -10.101928      1.801576      0.326401
  C      -8.918769      1.623821     -0.373890
  C      -7.690974      1.688237      0.311591
  N      -7.578705      1.904448      1.621844
  C      -8.737826      2.079427      2.316881
  C      -1.747895     -0.647288      4.624804
  C      -1.322000     -1.272060      3.270628
  C      -2.478348     -2.047831      2.628394
  O      -2.490813     -1.937494      1.183162
  C      -3.144598     -0.898824      0.662028
  N      -3.744872     -0.003392      1.427642
  C      -4.443335      0.978710      0.805111
  N      -4.588001      1.167056     -0.491941
  C      -3.965268      0.255875     -1.298133
  C      -4.074729      0.350801     -2.705140
  C      -3.456718     -0.605778     -3.482784
  C      -2.738918     -1.647291     -2.854398
  N      -2.611089     -1.770923     -1.540417
  C      -3.210988     -0.829874     -0.772339
  C      -5.800463      0.190226      6.504849
  C      -5.695772     -1.309756      6.836619
  C      -6.787010     -2.115176      6.155377
  O      -6.512109     -2.178178      4.728200
  C      -7.477703     -1.824658      3.870194
  N      -8.619065     -1.324668      4.304969
  C      -9.555054     -1.014479      3.376330
  N      -9.483856     -1.168998      2.072662
  C      -8.298851     -1.665242      1.603179
  C      -8.100017     -1.825619      0.216585
  C      -6.885135     -2.313424     -0.225165
  C      -5.893394     -2.641947      0.720910
  N      -6.037239     -2.506633      2.031363
  C      -7.222744     -2.016506      2.468131
  H      -4.920595      4.836362      3.108069
  H      -5.584164      3.208042      3.208483
  H      -6.358846      5.389155      5.213689
  H      -7.271703      4.995979      3.751533
  H      -8.222962      3.761385      5.738398
  H      -6.611738      3.031789      6.035848
  H     -11.907833      2.621779      4.330818
  H     -11.081130      1.754865     -0.149462
  H      -8.919969      1.428283     -1.447986
  H      -6.752486      1.560366     -0.234712
  H      -1.019830     -0.900753      5.417883
  H      -2.697742     -1.121218      4.926584
  H      -0.452427     -1.936357      3.385719
  H      -1.017737     -0.452300      2.606677
  H      -3.451306     -1.706717      3.007272
  H      -2.390834     -3.126608      2.805596
  H      -4.977341      1.671088      1.460689
  H      -4.647222      1.173305     -3.134310
  H      -3.518066     -0.572240     -4.570740
  H      -2.248785     -2.414389     -3.459557
  H      -6.281093      0.307822      5.519482
  H      -6.471913      0.681590      7.234081
  H      -4.706784     -1.685681      6.530203
  H      -5.780283     -1.484405      7.920746
  H      -7.778181     -1.669106      6.308883
  H      -6.800457     -3.156422      6.504420
  H     -10.472040     -0.567964      3.769969
  H      -8.904645     -1.545522     -0.462815
  H      -6.676359     -2.438879     -1.287678
  H      -4.921900     -3.014217      0.381683
95
Coordinates from ORCA-job orca E -6422.312408041387
  N      -4.275762      3.621896      4.722861
  Mo     -3.655049      1.738318      4.937561
  N      -4.524476      0.880725      6.457715
  C      -3.884827      1.092068      7.757383
  C      -3.248500      2.477059      7.748228
  N      -2.491494      2.673509      6.469947
  C      -2.363955      4.125788      6.137384
  C      -3.654840      4.664148      5.526699
  C      -1.121321      2.048677      6.517614
  C      -0.781192      1.596936      5.093443
  N      -1.902032      0.808898      4.587404
  H      -3.402257      5.542879      4.900687
  H      -4.332165      5.040314      6.321687
  H      -1.557429      4.209162      5.396318
  H      -2.061573      4.680155      7.041313
  H       0.163213      1.026503      5.089875
  H      -0.615274      2.484627      4.459197
  H      -1.163384      1.175824      7.183019
  H      -0.403470      2.776183      6.936220
  H      -4.612147      1.040583      8.586474
  H      -3.122089      0.316176      7.960249
  H      -4.047982      3.230624      7.757698
  H      -2.587102      2.651529      8.613391
  C      -5.281308      4.102895      3.800807
  C      -6.558242      4.594976      4.505993
  C      -7.243282      3.455747      5.256728
  O      -7.522759      2.378424      4.324041
  C      -8.725387      2.384079      3.716449
  N      -9.822891      2.615111      4.427426
  C     -11.003958      2.526953      3.776790
  N     -11.207786      2.270348      2.496511
  C     -10.080935      2.072781      1.744728
  C     -10.181537      1.826969      0.357197
  C      -9.017270      1.638293     -0.368061
  C      -7.772842      1.697093      0.290709
  N      -7.632899      1.918316      1.596238
  C      -8.773806      2.103786      2.315450
  C      -1.713354     -0.635869      4.625535
  C      -1.303804     -1.267231      3.269403
  C      -2.465791     -2.046592      2.643360
  O      -2.485599     -1.943414      1.196827
  C      -3.155226     -0.917561      0.671202
  N      -3.774611     -0.029730      1.431069
  C      -4.491655      0.934996      0.800772
  N      -4.632863      1.116111     -0.498132
  C      -3.985986      0.215514     -1.297642
  C      -4.087700      0.304981     -2.706102
  C      -3.448414     -0.642176     -3.477569
  C      -2.716019     -1.669397     -2.841799
  N      -2.593573     -1.786702     -1.526536
  C      -3.214991     -0.854501     -0.765101
  C      -5.797555      0.182755      6.481477
  C      -5.691494     -1.318164      6.815104
  C      -6.779653     -2.131771      6.137657
  O      -6.508875     -2.192121      4.709378
  C      -7.471760     -1.840373      3.849876
  N      -8.619724     -1.347372      4.276667
  C      -9.547658     -1.033648      3.339593
  N      -9.461747     -1.176254      2.035103
  C      -8.270092     -1.666367      1.574395
  C      -8.055450     -1.818997      0.188152
  C      -6.837269     -2.305711     -0.243393
  C      -5.856025     -2.643908      0.711948
  N      -6.014255     -2.514625      2.020845
  C      -7.203267     -2.024050      2.447629
  H      -4.899142      4.885212      3.108311
  H      -5.568664      3.253728      3.168397
  H      -6.320979      5.388250      5.233418
  H      -7.249613      5.033127      3.768955
  H      -8.175928      3.760348      5.750075
  H      -6.559614      3.019385      5.996904
  H     -11.891778      2.692270      4.394669
  H     -11.171313      1.785856     -0.097517
  H      -9.044362      1.440004     -1.440944
  H      -6.844920      1.560781     -0.272258
  H      -0.974122     -0.887080      5.408885
  H      -2.658403     -1.110990      4.942062
  H      -0.432781     -1.930743      3.377508
  H      -1.008628     -0.450234      2.597689
  H      -3.435177     -1.701202      3.026527
  H      -2.376307     -3.124314      2.827099
  H      -5.041919      1.620244      1.450529
  H      -4.672047      1.116647     -3.140418
  H      -3.503482     -0.612349     -4.566101
  H      -2.208961     -2.429324     -3.442491
  H      -6.261799      0.298677      5.488135
  H      -6.484724      0.667413      7.201632
  H      -4.702190     -1.691784      6.506993
  H      -5.775661     -1.488070      7.899995
  H      -7.774588     -1.696034      6.296480
  H      -6.779974     -3.174160      6.484283
  H     -10.473455     -0.598385      3.727414
  H      -8.852921     -1.536047     -0.498845
  H      -6.618444     -2.426032     -1.304658
  H      -4.883064     -3.021347      0.382155
95
Coordinates from ORCA-job orca E -6422.313486052941
  N      -4.260966      3.615848      4.700297
  Mo     -3.645877      1.730652      4.936231
  N      -4.526460      0.878086      6.453865
  C      -3.897404      1.094918      7.757750
  C      -3.257406      2.477682      7.747600
  N      -2.492573      2.667979      6.472740
  C      -2.361351      4.119038      6.135687
  C      -3.647283      4.655975      5.514318
  C      -1.123994      2.039469      6.529333
  C      -0.773464      1.589734      5.106955
  N      -1.889589      0.802006      4.588754
  H      -3.389465      5.537113      4.893576
  H      -4.332149      5.029509      6.304414
  H      -1.548780      4.199410      5.400661
  H      -2.065688      4.676446      7.040321
  H       0.171282      1.019195      5.110598
  H      -0.601715      2.478762      4.475717
  H      -1.174036      1.165113      7.192531
  H      -0.407557      2.764188      6.955937
  H      -4.632759      1.049382      8.580456
  H      -3.138517      0.317984      7.972012
  H      -4.055027      3.233564      7.749833
  H      -2.600002      2.653718      8.615803
  C      -5.263125      4.105575      3.777021
  C      -6.538892      4.600910      4.483760
  C      -7.228230      3.466326      5.237015
  O      -7.518816      2.389723      4.305679
  C      -8.724207      2.399492      3.703771
  N      -9.815809      2.659093      4.414332
  C     -11.001391      2.571769      3.770134
  N     -11.214979      2.289452      2.496346
  C     -10.093451      2.060671      1.744351
  C     -10.202853      1.782011      0.363454
  C      -9.044662      1.560342     -0.362065
  C      -7.795830      1.619963      0.289630
  N      -7.647590      1.871688      1.588974
  C      -8.782906      2.088894      2.308515
  C      -1.705045     -0.643523      4.627874
  C      -1.307555     -1.276403      3.269383
  C      -2.482453     -2.040342      2.649430
  O      -2.506386     -1.935092      1.202455
  C      -3.162104     -0.896105      0.684085
  N      -3.760296      0.000439      1.451280
  C      -4.464292      0.980372      0.828684
  N      -4.609887      1.169143     -0.469569
  C      -3.982781      0.260032     -1.275860
  C      -4.089690      0.357396     -2.683748
  C      -3.471448     -0.597965     -3.462836
  C      -2.754264     -1.641224     -2.835362
  N      -2.626907     -1.766611     -1.520597
  C      -3.228002     -0.826219     -0.751968
  C      -5.797939      0.176337      6.467619
  C      -5.690120     -1.322998      6.809268
  C      -6.777641     -2.142796      6.138983
  O      -6.508816     -2.207856      4.710173
  C      -7.469947     -1.854786      3.850154
  N      -8.616190     -1.354905      4.274126
  C      -9.539989     -1.033358      3.333988
  N      -9.449359     -1.171257      2.028668
  C      -8.258949     -1.669329      1.571230
  C      -8.038291     -1.817618      0.184975
  C      -6.822208     -2.312353     -0.243150
  C      -5.847852     -2.663607      0.715773
  N      -6.011500     -2.538280      2.024296
  C      -7.198469     -2.039005      2.447795
  H      -4.876353      4.889767      3.089680
  H      -5.553593      3.260844      3.139439
  H      -6.297590      5.393169      5.211463
  H      -7.229461      5.042354      3.747624
  H      -8.156948      3.776405      5.734525
  H      -6.543656      3.026180      5.974324
  H     -11.884566      2.762279      4.388252
  H     -11.195599      1.741415     -0.085801
  H      -9.079883      1.334544     -1.429556
  H      -6.871684      1.456462     -0.273406
  H      -0.962296     -0.897252      5.407323
  H      -2.650029     -1.115554      4.950206
  H      -0.442164     -1.948787      3.370856
  H      -1.008194     -0.460766      2.597493
  H      -3.445052     -1.680267      3.036313
  H      -2.408096     -3.119450      2.832760
  H      -4.998675      1.673401      1.484626
  H      -4.661581      1.181765     -3.111677
  H      -3.531476     -0.562319     -4.551374
  H      -2.264198     -2.407559     -3.442833
  H      -6.252898      0.287553      5.469337
  H      -6.493900      0.661468      7.179314
  H      -4.700508     -1.697266      6.502094
  H      -5.772887     -1.485942      7.895760
  H      -7.773983     -1.710413      6.298915
  H      -6.772841     -3.184114      6.489410
  H     -10.464028     -0.590592      3.719841
  H      -8.830071     -1.524144     -0.504774
  H      -6.599145     -2.429246     -1.304337
  H      -4.876127     -3.047683      0.388721
95
Coordinates from ORCA-job orca E -6422.314650788458
  N      -4.247833      3.618752      4.687576
  Mo     -3.633813      1.731885      4.932031
  N      -4.525565      0.880560      6.445720
  C      -3.909168      1.098870      7.755340
  C      -3.264466      2.479770      7.749311
  N      -2.492664      2.669579      6.478955
  C      -2.360763      4.120448      6.144473
  C      -3.644557      4.654307      5.517113
  C      -1.126340      2.040255      6.542896
  C      -0.763007      1.595816      5.121920
  N      -1.872358      0.808243      4.590454
  H      -3.386671      5.542511      4.906728
  H      -4.337334      5.016600      6.305300
  H      -1.543493      4.203891      5.415261
  H      -2.073877      4.678694      7.051475
  H       0.182337      1.026382      5.134210
  H      -0.586573      2.486390      4.494498
  H      -1.183210      1.162172      7.200455
  H      -0.412015      2.760971      6.979276
  H      -4.653611      1.057462      8.570223
  H      -3.155308      0.319880      7.979345
  H      -4.061047      3.236614      7.747680
  H      -2.611583      2.654126      8.621089
  C      -5.249229      4.119181      3.768901
  C      -6.524027      4.606427      4.482539
  C      -7.207308      3.463439      5.225843
  O      -7.501507      2.397798      4.282808
  C      -8.711220      2.410218      3.691269
  N      -9.795063      2.684249      4.407522
  C     -10.985632      2.606787      3.771791
  N     -11.211363      2.319899      2.501613
  C     -10.097823      2.076929      1.742939
  C     -10.219471      1.800032      0.362727
  C      -9.069204      1.571941     -0.371627
  C      -7.815209      1.621139      0.271070
  N      -7.656010      1.870773      1.569089
  C      -8.783590      2.095177      2.296944
  C      -1.688942     -0.636858      4.634333
  C      -1.307615     -1.273936      3.273503
  C      -2.493639     -2.030253      2.666310
  O      -2.528531     -1.927874      1.219401
  C      -3.176288     -0.881935      0.705196
  N      -3.752093      0.025656      1.476593
  C      -4.449441      1.013591      0.859617
  N      -4.606246      1.201575     -0.437133
  C      -3.999568      0.282825     -1.248399
  C      -4.118179      0.380183     -2.655403
  C      -3.521098     -0.584676     -3.439082
  C      -2.812745     -1.637026     -2.817005
  N      -2.674549     -1.762335     -1.503577
  C      -3.255089     -0.813083     -0.730619
  C      -5.794260      0.174900      6.446136
  C      -5.684296     -1.324025      6.790563
  C      -6.771401     -2.149041      6.125552
  O      -6.502802     -2.219096      4.697247
  C      -7.460879     -1.869146      3.832862
  N      -8.608837     -1.365738      4.248365
  C      -9.528871     -1.053504      3.301645
  N      -9.434710     -1.206990      1.998333
  C      -8.243184     -1.710459      1.549877
  C      -8.020422     -1.881875      0.166190
  C      -6.804437     -2.384925     -0.252130
  C      -5.832198     -2.722326      0.713774
  N      -5.998593     -2.576248      2.019824
  C      -7.185252     -2.068523      2.433280
  H      -4.861601      4.912799      3.093680
  H      -5.538567      3.281128      3.121326
  H      -6.283094      5.390418      5.218710
  H      -7.216581      5.053971      3.752104
  H      -8.132673      3.766891      5.732759
  H      -6.516635      3.015598      5.952526
  H     -11.862333      2.809429      4.394916
  H     -11.215415      1.768751     -0.079708
  H      -9.114084      1.350970     -1.439225
  H      -6.895895      1.452871     -0.297781
  H      -0.938061     -0.889418      5.405984
  H      -2.631202     -1.107054      4.967810
  H      -0.445512     -1.951045      3.367187
  H      -1.010757     -0.460768      2.597528
  H      -3.449260     -1.659508      3.059544
  H      -2.427277     -3.109321      2.852618
  H      -4.964788      1.716438      1.519584
  H      -4.681960      1.212271     -3.078618
  H      -3.590667     -0.549374     -4.526813
  H      -2.339351     -2.410792     -3.427948
  H      -6.237650      0.283515      5.442735
  H      -6.501022      0.656579      7.150046
  H      -4.695215     -1.697546      6.481384
  H      -5.764523     -1.483070      7.877502
  H      -7.769345     -1.720546      6.285400
  H      -6.761286     -3.189139      6.479597
  H     -10.457258     -0.613730      3.680151
  H      -8.811546     -1.601855     -0.529517
  H      -6.580687     -2.520165     -1.310771
  H      -4.861398     -3.115299      0.395250
95
Coordinates from ORCA-job orca E -6422.316152834180
  N      -4.214465      3.623001      4.667466
  Mo     -3.605840      1.734740      4.932856
  N      -4.519572      0.881390      6.433189
  C      -3.928707      1.103027      7.754718
  C      -3.280191      2.481800      7.757860
  N      -2.491784      2.670826      6.496825
  C      -2.355902      4.121837      6.165255
  C      -3.632431      4.652405      5.522429
  C      -1.128204      2.039469      6.577230
  C      -0.739396      1.606872      5.159130
  N      -1.837213      0.820057      4.602758
  H      -3.370554      5.550769      4.928777
  H      -4.341134      4.999408      6.303472
  H      -1.528347      4.207105      5.448017
  H      -2.083657      4.681121      7.076696
  H       0.206826      1.038593      5.185893
  H      -0.552944      2.501423      4.540444
  H      -1.199309      1.154788      7.224675
  H      -0.420333      2.753865      7.034427
  H      -4.689659      1.066180      8.555241
  H      -3.181519      0.322628      7.996803
  H      -4.074998      3.240596      7.746109
  H      -2.637991      2.654761      8.638122
  C      -5.212325      4.134356      3.747858
  C      -6.491276      4.613402      4.461070
  C      -7.176898      3.466224      5.192346
  O      -7.481874      2.413219      4.237415
  C      -8.698796      2.427100      3.663604
  N      -9.771765      2.717164      4.388336
  C     -10.970971      2.641169      3.766584
  N     -11.214557      2.339254      2.503163
  C     -10.111272      2.079813      1.734958
  C     -10.249507      1.791131      0.358293
  C      -9.109765      1.553962     -0.386932
  C      -7.847365      1.602455      0.241524
  N      -7.673190      1.861166      1.534903
  C      -8.790746      2.096435      2.272847
  C      -1.657780     -0.625496      4.652827
  C      -1.308870     -1.269466      3.287254
  C      -2.514879     -2.014166      2.706165
  O      -2.573675     -1.918872      1.258818
  C      -3.219708     -0.868682      0.748785
  N      -3.772560      0.050927      1.524102
  C      -4.465055      1.044790      0.910898
  N      -4.636487      1.229198     -0.385032
  C      -4.053090      0.297691     -1.199864
  C      -4.188544      0.390160     -2.605714
  C      -3.615880     -0.587447     -3.393009
  C      -2.914307     -1.646653     -2.775281
  N      -2.759985     -1.767751     -1.462489
  C      -3.317435     -0.806497     -0.686615
  C      -5.780694      0.162503      6.407505
  C      -5.661671     -1.335293      6.755020
  C      -6.744666     -2.170284      6.095898
  O      -6.478810     -2.238520      4.666460
  C      -7.436526     -1.889428      3.801762
  N      -8.586683     -1.386865      4.213668
  C      -9.503309     -1.073178      3.263079
  N      -9.402452     -1.222143      1.959017
  C      -8.209109     -1.726538      1.514970
  C      -7.980007     -1.898130      0.131213
  C      -6.764054     -2.404598     -0.282261
  C      -5.796753     -2.747308      0.687837
  N      -5.969140     -2.600652      1.993613
  C      -7.155875     -2.088462      2.402320
  H      -4.819111      4.938098      3.089502
  H      -5.496244      3.306014      3.083851
  H      -6.254160      5.390082      5.206220
  H      -7.180900      5.068151      3.732042
  H      -8.097695      3.768779      5.707469
  H      -6.484627      3.005200      5.909174
  H     -11.838954      2.858145      4.397429
  H     -11.250650      1.761727     -0.073028
  H      -9.168078      1.327662     -1.452590
  H      -6.934201      1.429669     -0.335998
  H      -0.892494     -0.877137      5.410296
  H      -2.594978     -1.091078      5.008092
  H      -0.451702     -1.954571      3.366505
  H      -1.017347     -0.461047      2.602956
  H      -3.458054     -1.628623      3.113864
  H      -2.459180     -3.093044      2.897646
  H      -4.960784      1.758699      1.574139
  H      -4.745818      1.228690     -3.025373
  H      -3.699293     -0.556354     -4.480113
  H      -2.460338     -2.429918     -3.389414
  H      -6.202418      0.266478      5.394529
  H      -6.509177      0.636075      7.095796
  H      -4.671108     -1.703393      6.443640
  H      -5.737694     -1.491159      7.842939
  H      -7.746240     -1.751693      6.259033
  H      -6.722958     -3.210479      6.450081
  H     -10.436074     -0.639364      3.639097
  H      -8.768260     -1.617599     -0.568005
  H      -6.536939     -2.541488     -1.340217
  H      -4.828275     -3.148851      0.373107
95
Coordinates from ORCA-job orca E -6422.317500781277
  N      -4.184725      3.628444      4.649768
  Mo     -3.580643      1.738793      4.928750
  N      -4.513999      0.881844      6.415564
  C      -3.947845      1.105235      7.747910
  C      -3.296960      2.482856      7.761636
  N      -2.491965      2.672643      6.510998
  C      -2.352213      4.123704      6.182674
  C      -3.622126      4.651730      5.526575
  C      -1.131378      2.039514      6.608398
  C      -0.718135      1.616923      5.194307
  N      -1.804874      0.831929      4.614004
  H      -3.357830      5.559469      4.948419
  H      -4.344678      4.983870      6.301266
  H      -1.515850      4.210732      5.476079
  H      -2.093114      4.683709      7.097791
  H       0.228055      1.049166      5.235488
  H      -0.521352      2.514761      4.583787
  H      -1.215964      1.149137      7.246353
  H      -0.430028      2.748013      7.084630
  H      -4.724176      1.071116      8.534007
  H      -3.206811      0.323848      8.005771
  H      -4.090288      3.242999      7.740903
  H      -2.665808      2.653379      8.650356
  C      -5.180042      4.148562      3.730581
  C      -6.462920      4.620063      4.442857
  C      -7.150204      3.469690      5.166387
  O      -7.464517      2.426768      4.202687
  C      -8.687774      2.442978      3.644321
  N      -9.750091      2.751805      4.375967
  C     -10.956944      2.678025      3.768010
  N     -11.217437      2.360370      2.512153
  C     -10.124721      2.081773      1.735734
  C     -10.279755      1.779264      0.363693
  C      -9.150352      1.528230     -0.391283
  C      -7.880476      1.575583      0.222920
  N      -7.691019      1.845915      1.511150
  C      -8.798403      2.095126      2.258456
  C      -1.628802     -0.614173      4.669749
  C      -1.311374     -1.265346      3.300832
  C      -2.537843     -1.993819      2.742818
  O      -2.614260     -1.907551      1.295932
  C      -3.249403     -0.849900      0.787180
  N      -3.777376      0.084251      1.563200
  C      -4.457179      1.087277      0.950750
  N      -4.637215      1.268278     -0.344509
  C      -4.080429      0.320705     -1.159799
  C      -4.229088      0.407250     -2.564630
  C      -3.684933     -0.586925     -3.352013
  C      -2.998412     -1.656143     -2.735140
  N      -2.832079     -1.772131     -1.423058
  C      -3.361569     -0.794812     -0.647507
  C      -5.767104      0.150790      6.366023
  C      -5.639856     -1.345106      6.717229
  C      -6.720920     -2.187111      6.064503
  O      -6.457901     -2.256708      4.634537
  C      -7.416243     -1.907890      3.770919
  N      -8.565564     -1.403332      4.182881
  C      -9.482493     -1.090788      3.232116
  N      -9.382268     -1.241617      1.928114
  C      -8.190034     -1.749208      1.484391
  C      -7.962347     -1.926364      0.100750
  C      -6.748555     -2.438062     -0.312103
  C      -5.781490     -2.781473      0.658304
  N      -5.952442     -2.628902      1.963796
  C      -7.137032     -2.111021      2.371657
  H      -4.782421      4.961651      3.087381
  H      -5.459015      3.328869      3.053507
  H      -6.229331      5.392720      5.193126
  H      -7.151009      5.078316      3.714583
  H      -8.067260      3.772062      5.687803
  H      -6.456720      2.998980      5.875720
  H     -11.815928      2.912006      4.405019
  H     -11.285644      1.752582     -0.056695
  H      -9.222050      1.293367     -1.454206
  H      -6.973627      1.394022     -0.361865
  H      -0.849460     -0.864566      5.412764
  H      -2.560160     -1.075732      5.046267
  H      -0.462213     -1.961487      3.367486
  H      -1.020998     -0.462534      2.609400
  H      -3.468147     -1.588364      3.160390
  H      -2.498552     -3.072071      2.941530
  H      -4.930634      1.815087      1.614333
  H      -4.773765      1.254442     -2.983468
  H      -3.779466     -0.560953     -4.438348
  H      -2.567392     -2.452313     -3.349257
  H      -6.168718      0.249700      5.344486
  H      -6.514863      0.616838      7.039131
  H      -4.648890     -1.709439      6.402696
  H      -5.710705     -1.497519      7.806023
  H      -7.724461     -1.774330      6.230015
  H      -6.691667     -3.226550      6.420554
  H     -10.415535     -0.657805      3.608149
  H      -8.750804     -1.647274     -0.598844
  H      -6.523050     -2.579505     -1.369811
  H      -4.815325     -3.188317      0.344117
95
Coordinates from ORCA-job orca E -6422.318872288316
  N      -4.148067      3.637848      4.639146
  Mo     -3.546615      1.746709      4.927500
  N      -4.501113      0.880436      6.395970
  C      -3.962600      1.101820      7.740675
  C      -3.312225      2.479321      7.771218
  N      -2.488974      2.675853      6.533084
  C      -2.348019      4.128415      6.212941
  C      -3.611112      4.652720      5.543189
  C      -1.130172      2.043944      6.648407
  C      -0.688855      1.636687      5.238587
  N      -1.761261      0.852815      4.630051
  H      -3.346896      5.573286      4.985471
  H      -4.350407      4.963534      6.310888
  H      -1.502093      4.221188      5.518613
  H      -2.104836      4.687031      7.133703
  H       0.258310      1.071286      5.294308
  H      -0.482749      2.540076      4.639434
  H      -1.227319      1.145637      7.273486
  H      -0.438433      2.746610      7.147306
  H      -4.755516      1.066436      8.510476
  H      -3.227070      0.319747      8.012825
  H      -4.105301      3.239562      7.743076
  H      -2.693942      2.645247      8.669971
  C      -5.140620      4.167143      3.720230
  C      -6.430982      4.625117      4.428836
  C      -7.120317      3.467219      5.136295
  O      -7.444176      2.441418      4.156915
  C      -8.673797      2.460385      3.614923
  N      -9.725123      2.787934      4.353302
  C     -10.939771      2.718589      3.758686
  N     -11.217386      2.386706      2.510154
  C     -10.135273      2.088673      1.725806
  C     -10.306798      1.773475      0.358287
  C      -9.187823      1.508294     -0.405878
  C      -7.910408      1.553052      0.194455
  N      -7.705999      1.833601      1.477518
  C      -8.803197      2.097174      2.233764
  C      -1.586323     -0.594169      4.688230
  C      -1.307012     -1.249850      3.314024
  C      -2.553468     -1.965028      2.783911
  O      -2.652698     -1.888685      1.337899
  C      -3.286910     -0.829848      0.829362
  N      -3.797439      0.115807      1.604414
  C      -4.473614      1.120679      0.990402
  N      -4.665453      1.293818     -0.304573
  C      -4.128453      0.333071     -1.118263
  C      -4.293766      0.408553     -2.521885
  C      -3.771635     -0.599776     -3.307288
  C      -3.090013     -1.671284     -2.689368
  N      -2.907919     -1.777105     -1.377806
  C      -3.416079     -0.786108     -0.604581
  C      -5.746521      0.138038      6.319084
  C      -5.614149     -1.356946      6.672176
  C      -6.696739     -2.205316      6.030120
  O      -6.442248     -2.277962      4.598644
  C      -7.401927     -1.929072      3.736931
  N      -8.549569     -1.419159      4.148013
  C      -9.466101     -1.106374      3.195952
  N      -9.365858     -1.260324      1.891718
  C      -8.175219     -1.773988      1.449390
  C      -7.947353     -1.957053      0.065852
  C      -6.735977     -2.476005     -0.344829
  C      -5.770640     -2.821614      0.627204
  N      -5.941633     -2.663105      1.932323
  C      -7.123904     -2.137713      2.338006
  H      -4.739135      4.992787      3.096595
  H      -5.410333      3.358231      3.025988
  H      -6.205375      5.390711      5.188741
  H      -7.115669      5.089182      3.700869
  H      -8.033603      3.765716      5.666067
  H      -6.425521      2.982028      5.834663
  H     -11.789610      2.969504      4.401873
  H     -11.317330      1.750500     -0.051615
  H      -9.272986      1.265269     -1.465937
  H      -7.009953      1.362149     -0.397460
  H      -0.788031     -0.842960      5.410986
  H      -2.507942     -1.054178      5.091400
  H      -0.464269     -1.955218      3.363792
  H      -1.023066     -0.451385      2.614741
  H      -3.470186     -1.542824      3.214543
  H      -2.526306     -3.042265      2.990382
  H      -4.931021      1.859293      1.653048
  H      -4.833944      1.258487     -2.941537
  H      -3.879918     -0.582752     -4.392743
  H      -2.676752     -2.478435     -3.301842
  H      -6.125727      0.234803      5.288858
  H      -6.514108      0.595648      6.976278
  H      -4.624657     -1.719935      6.351076
  H      -5.676651     -1.505427      7.762233
  H      -7.701245     -1.797346      6.201879
  H      -6.659316     -3.243962      6.388266
  H     -10.399167     -0.671665      3.571079
  H      -8.734467     -1.677448     -0.635404
  H      -6.510704     -2.621959     -1.402231
  H      -4.806839     -3.234998      0.314703
95
Coordinates from ORCA-job orca E -6422.320145340063
  N      -4.112183      3.645899      4.623998
  Mo     -3.515859      1.752838      4.920645
  N      -4.491691      0.879633      6.371409
  C      -3.981247      1.099770      7.727551
  C      -3.330444      2.476546      7.773526
  N      -2.488116      2.676958      6.548935
  C      -2.343216      4.130120      6.235241
  C      -3.598857      4.652502      5.552005
  C      -1.132896      2.043840      6.684072
  C      -0.663808      1.649232      5.279935
  N      -1.722510      0.868632      4.643653
  H      -3.334382      5.584130      5.013078
  H      -4.353483      4.944035      6.312102
  H      -1.488365      4.225824      5.552512
  H      -2.114147      4.687822      7.160397
  H       0.282639      1.084192      5.351043
  H      -0.446421      2.556866      4.691451
  H      -1.244182      1.138948      7.297183
  H      -0.450315      2.739943      7.204405
  H      -4.790476      1.064740      8.480454
  H      -3.252586      0.316531      8.014648
  H      -4.122121      3.237797      7.736671
  H      -2.725631      2.638001      8.682178
  C      -5.102471      4.182910      3.705609
  C      -6.398690      4.630756      4.410371
  C      -7.089650      3.468123      5.107160
  O      -7.422895      2.455884      4.116240
  C      -8.659071      2.476069      3.591640
  N      -9.698735      2.821847      4.337073
  C     -10.921217      2.753713      3.757778
  N     -11.216757      2.405977      2.518159
  C     -10.146371      2.089006      1.725340
  C     -10.336199      1.758630      0.363718
  C      -9.228709      1.478082     -0.410333
  C      -7.943699      1.521838      0.174301
  N      -7.722548      1.815809      1.450919
  C      -8.808406      2.094813      2.216693
  C      -1.550279     -0.579468      4.704114
  C      -1.306950     -1.239359      3.326215
  C      -2.572185     -1.939297      2.821437
  O      -2.689329     -1.872925      1.376885
  C      -3.318106     -0.810842      0.868452
  N      -3.810550      0.145635      1.642867
  C      -4.478320      1.155385      1.027757
  N      -4.677042      1.324645     -0.266509
  C      -4.160133      0.351787     -1.079101
  C      -4.336785      0.420949     -2.481490
  C      -3.836429     -0.600128     -3.265265
  C      -3.164678     -1.677016     -2.646692
  N      -2.972002     -1.777099     -1.335926
  C      -3.459271     -0.774120     -0.564570
  C      -5.729462      0.127813      6.270045
  C      -5.592950     -1.364185      6.630767
  C      -6.677529     -2.217301      5.999254
  O      -6.428058     -2.295818      4.567438
  C      -7.389436     -1.947810      3.707582
  N      -8.536571     -1.437626      4.119809
  C      -9.454898     -1.128166      3.168483
  N      -9.356677     -1.284922      1.864390
  C      -8.166320     -1.798612      1.421220
  C      -7.940210     -1.985839      0.037676
  C      -6.729134     -2.505063     -0.373248
  C      -5.761798     -2.847116      0.598225
  N      -5.931397     -2.684709      1.903186
  C      -7.113495     -2.159176      2.308861
  H      -4.697137      5.018671      3.098841
  H      -5.365058      3.383675      2.997609
  H      -6.179767      5.392668      5.175691
  H      -7.080995      5.097229      3.681772
  H      -7.999069      3.765054      5.643916
  H      -6.393829      2.971285      5.796327
  H     -11.761039      3.021351      4.407180
  H     -11.351555      1.737846     -0.034109
  H      -9.328435      1.224486     -1.466553
  H      -7.050875      1.319803     -0.425154
  H      -0.734613     -0.827060      5.407012
  H      -2.462036     -1.037587      5.132410
  H      -0.472286     -1.954942      3.360914
  H      -1.026889     -0.445538      2.620040
  H      -3.475459     -1.498526      3.261547
  H      -2.559514     -3.015034      3.036736
  H      -4.919597      1.903615      1.689499
  H      -4.868467      1.275947     -2.901601
  H      -3.954328     -0.588510     -4.349741
  H      -2.768862     -2.493965     -3.257614
  H      -6.086137      0.218379      5.231321
  H      -6.515486      0.580557      6.909059
  H      -4.604925     -1.727467      6.305526
  H      -5.648590     -1.506169      7.722061
  H      -7.682059     -1.810508      6.173250
  H      -6.636150     -3.254093      6.362373
  H     -10.388372     -0.695477      3.544364
  H      -8.728734     -1.709797     -0.663377
  H      -6.505208     -2.653616     -1.430549
  H      -4.798208     -3.260124      0.285597
95
Coordinates from ORCA-job orca E -6422.321385797281
  N      -4.073928      3.654761      4.609002
  Mo     -3.482510      1.759396      4.911674
  N      -4.479663      0.878682      6.343917
  C      -3.997167      1.096759      7.711069
  C      -3.346759      2.473026      7.773535
  N      -2.485215      2.678241      6.563128
  C      -2.336623      4.132188      6.256670
  C      -3.584405      4.652792      5.560026
  C      -1.133486      2.044507      6.718283
  C      -0.636727      1.662086      5.320714
  N      -1.681122      0.884580      4.657369
  H      -3.320223      5.595030      5.039648
  H      -4.354004      4.925210      6.312019
  H      -1.473019      4.231130      5.585621
  H      -2.121808      4.688637      7.186262
  H       0.308854      1.097485      5.407263
  H      -0.408539      2.573797      4.742757
  H      -1.257927      1.133310      7.319545
  H      -0.460772      2.734612      7.259251
  H      -4.822249      1.061093      8.446798
  H      -3.275224      0.312403      8.012167
  H      -4.137335      3.234920      7.728270
  H      -2.755901      2.629720      8.692191
  C      -5.061466      4.199580      3.690878
  C      -6.364105      4.636561      4.390847
  C      -7.056858      3.468280      5.075027
  O      -7.400787      2.471528      4.071658
  C      -8.643577      2.492601      3.565227
  N      -9.670960      2.858389      4.317273
  C     -10.901456      2.792317      3.753727
  N     -11.215612      2.427787      2.523732
  C     -10.157535      2.089509      1.723051
  C     -10.366250      1.741863      0.368325
  C      -9.270852      1.442484     -0.414796
  C      -7.978189      1.484167      0.153871
  N      -7.739752      1.793764      1.423039
  C      -8.813631      2.091598      2.197609
  C      -1.511345     -0.564703      4.720592
  C      -1.304638     -1.228817      3.339898
  C      -2.587068     -1.915135      2.860834
  O      -2.723145     -1.855164      1.418146
  C      -3.350259     -0.791115      0.911630
  N      -3.831621      0.171330      1.686788
  C      -4.494903      1.184167      1.071458
  N      -4.697765      1.352393     -0.222246
  C      -4.193161      0.372995     -1.034997
  C      -4.376659      0.439752     -2.436540
  C      -3.889251     -0.588111     -3.220381
  C      -3.223056     -1.668524     -2.602472
  N      -3.024107     -1.766538     -1.292067
  C      -3.499366     -0.757420     -0.520812
  C      -5.710345      0.118799      6.218310
  C      -5.571575     -1.370724      6.586280
  C      -6.660564     -2.228236      5.968815
  O      -6.420470     -2.313832      4.536116
  C      -7.384797     -1.967500      3.679339
  N      -8.530922     -1.455948      4.093148
  C      -9.452145     -1.150830      3.142806
  N      -9.357348     -1.312996      1.838834
  C      -8.167578     -1.827531      1.394381
  C      -7.944506     -2.021390      0.010903
  C      -6.733811     -2.541023     -0.400537
  C      -5.762963     -2.876712      0.569990
  N      -5.929847     -2.708208      1.874729
  C      -7.112067     -2.183035      2.280752
  H      -4.652695      5.045410      3.101190
  H      -5.316208      3.410017      2.969275
  H      -6.152687      5.393859      5.162702
  H      -7.043358      5.106232      3.661423
  H      -7.961805      3.762671      5.620219
  H      -6.359405      2.958622      5.753265
  H     -11.730746      3.078042      4.409042
  H     -11.386439      1.723958     -0.017304
  H      -9.385788      1.175999     -1.466242
  H      -7.093583      1.267753     -0.452610
  H      -0.677885     -0.810653      5.402397
  H      -2.411998     -1.021091      5.174701
  H      -0.477437     -1.953548      3.359324
  H      -1.030189     -0.439310      2.626608
  H      -3.477263     -1.459142      3.312134
  H      -2.585646     -2.989610      3.082876
  H      -4.926479      1.937439      1.733286
  H      -4.903336      1.298200     -2.856122
  H      -4.012969     -0.578586     -4.304314
  H      -2.837443     -2.490576     -3.213258
  H      -6.044730      0.204301      5.171773
  H      -6.513484      0.566897      6.839645
  H      -4.586353     -1.736065      6.254508
  H      -5.618156     -1.505321      7.679020
  H      -7.664382     -1.821911      6.148105
  H      -6.614629     -3.263062      6.337199
  H     -10.385513     -0.718385      3.519586
  H      -8.735195     -1.750386     -0.689812
  H      -6.512331     -2.694034     -1.457810
  H      -4.799188     -3.288436      0.256821
95
Coordinates from ORCA-job orca E -6422.322595744979
  N      -4.035698      3.663607      4.590646
  Mo     -3.449869      1.765444      4.898322
  N      -4.468626      0.877564      6.311436
  C      -4.015246      1.094346      7.689161
  C      -3.365214      2.469916      7.767901
  N      -2.483471      2.678820      6.572853
  C      -2.329526      4.133098      6.273097
  C      -3.568431      4.653110      5.562624
  C      -1.136187      2.043697      6.749207
  C      -0.611330      1.673044      5.359235
  N      -1.640728      0.899179      4.668819
  H      -3.303690      5.604545      5.059538
  H      -4.351963      4.908798      6.305920
  H      -1.457123      4.233640      5.613907
  H      -2.128410      4.688476      7.206605
  H       0.332734      1.108381      5.461757
  H      -0.371845      2.588492      4.791957
  H      -1.274125      1.126631      7.338597
  H      -0.473925      2.727614      7.310642
  H      -4.856361      1.058634      8.406735
  H      -3.300846      0.308829      8.005105
  H      -4.154183      3.232750      7.713075
  H      -2.789324      2.622111      8.696763
  C      -5.021042      4.216660      3.673840
  C      -6.328769      4.643710      4.370422
  C      -7.022485      3.470520      5.043975
  O      -7.377826      2.488358      4.029710
  C      -8.627573      2.509646      3.543262
  N      -9.641578      2.895812      4.302377
  C     -10.880430      2.831361      3.756177
  N     -11.214557      2.449637      2.537016
  C     -10.170006      2.089604      1.728002
  C     -10.399244      1.723838      0.381234
  C      -9.317190      1.404714     -0.411560
  C      -8.016574      1.444232      0.139606
  N      -7.759307      1.770380      1.400292
  C      -8.819980      2.087983      2.184133
  C      -1.473723     -0.551236      4.736426
  C      -1.304108     -1.220937      3.354707
  C      -2.603602     -1.892488      2.902048
  O      -2.757911     -1.838797      1.461558
  C      -3.383068     -0.772746      0.956963
  N      -3.857134      0.193561      1.733048
  C      -4.515881      1.209115      1.116992
  N      -4.718435      1.378605     -0.176373
  C      -4.221125      0.395571     -0.989427
  C      -4.405254      0.463168     -2.390716
  C      -3.924994     -0.568288     -3.174940
  C      -3.264995     -1.652317     -2.557362
  N      -3.065811     -1.751400     -1.246750
  C      -3.534778     -0.739296     -0.475289
  C      -5.691657      0.109902      6.161688
  C      -5.551346     -1.376151      6.540058
  C      -6.645416     -2.237693      5.938106
  O      -6.414526     -2.332648      4.504864
  C      -7.381883     -1.988251      3.651250
  N      -8.526540     -1.474805      4.066964
  C      -9.450854     -1.174189      3.118031
  N      -9.360207     -1.342178      1.814353
  C      -8.171386     -1.857848      1.368265
  C      -7.951902     -2.058423     -0.015095
  C      -6.741672     -2.578258     -0.427477
  C      -5.766856     -2.907254      0.541629
  N      -5.930742     -2.732985      1.846124
  C      -7.112963     -2.208379      2.252831
  H      -4.609347      5.071759      3.100339
  H      -5.269555      3.437034      2.939657
  H      -6.123675      5.397064      5.147641
  H      -7.005935      5.115856      3.640674
  H      -7.922440      3.762816      5.598006
  H      -6.322926      2.948908      5.711036
  H     -11.698185      3.135362      4.417711
  H     -11.424479      1.708809      0.009034
  H      -9.448565      1.124539     -1.457456
  H      -7.141397      1.212216     -0.474486
  H      -0.622652     -0.794860      5.396479
  H      -2.362255     -1.005342      5.217017
  H      -0.485519     -1.955500      3.359981
  H      -1.034511     -0.436785      2.633604
  H      -3.479993     -1.420461      3.363914
  H      -2.614068     -2.965401      3.131330
  H      -4.942473      1.964518      1.778768
  H      -4.926634      1.325027     -2.809972
  H      -4.049419     -0.558239     -4.258806
  H      -2.884819     -2.476843     -3.168279
  H      -6.002500      0.188398      5.107376
  H      -6.511889      0.554608      6.763348
  H      -4.569225     -1.744874      6.202735
  H      -5.589099     -1.501244      7.634310
  H      -7.647996     -1.830266      6.121775
  H      -6.596303     -3.269891      6.313547
  H     -10.383572     -0.741507      3.495998
  H      -8.745067     -1.792652     -0.715079
  H      -6.523261     -2.736110     -1.484689
  H      -4.802908     -3.317449      0.227594
95
Coordinates from ORCA-job orca E -6422.323762907695
  N      -3.997320      3.669678      4.568657
  Mo     -3.417869      1.768437      4.881883
  N      -4.458130      0.875498      6.276609
  C      -4.034220      1.092845      7.663983
  C      -3.384219      2.467463      7.757346
  N      -2.481886      2.677830      6.578261
  C      -2.320973      4.131756      6.283287
  C      -3.550128      4.651759      5.558429
  C      -1.139961      2.040582      6.777121
  C      -0.587334      1.680169      5.395873
  N      -1.601289      0.909811      4.679327
  H      -3.283809      5.610461      5.070184
  H      -4.346265      4.894297      6.292566
  H      -1.439875      4.231710      5.635816
  H      -2.132729      4.687146      7.219671
  H       0.354789      1.115260      5.514622
  H      -0.336638      2.598782      4.838756
  H      -1.291525      1.118560      7.355469
  H      -0.488416      2.718607      7.357995
  H      -4.891213      1.058560      8.362801
  H      -3.328273      0.306218      7.995980
  H      -4.170901      3.231681      7.691668
  H      -2.823821      2.616008      8.696223
  C      -4.980762      4.230520      3.653421
  C      -6.292938      4.649330      4.346831
  C      -6.988230      3.473131      5.012549
  O      -7.356474      2.503826      3.990098
  C      -8.613111      2.525267      3.524179
  N      -9.613165      2.933764      4.289360
  C     -10.860153      2.871751      3.760598
  N     -11.214468      2.472355      2.553118
  C     -10.183987      2.088576      1.736830
  C     -10.433824      1.704295      0.398780
  C      -9.365482      1.363423     -0.402706
  C      -8.057350      1.399082      0.131320
  N      -7.781257      1.742077      1.382903
  C      -8.828260      2.081643      2.174877
  C      -1.436500     -0.541698      4.751033
  C      -1.302995     -1.215798      3.368890
  C      -2.618817     -1.870391      2.940246
  O      -2.789308     -1.819960      1.502112
  C      -3.412500     -0.751332      1.000702
  N      -3.883655      0.215671      1.779075
  C      -4.539623      1.233352      1.163138
  N      -4.738945      1.406930     -0.129943
  C      -4.243360      0.424269     -0.944660
  C      -4.423593      0.496429     -2.346101
  C      -3.944705     -0.534748     -3.132217
  C      -3.289896     -1.622337     -2.516021
  N      -3.094718     -1.725948     -1.204830
  C      -3.562862     -0.714542     -0.431676
  C      -5.674163      0.101548      6.104196
  C      -5.535488     -1.380126      6.497335
  C      -6.636065     -2.244963      5.912836
  O      -6.414762     -2.352552      4.479374
  C      -7.384634     -2.010371      3.628213
  N      -8.528022     -1.494713      4.044841
  C      -9.454945     -1.199349      3.096610
  N      -9.367753     -1.374140      1.793437
  C      -8.179452     -1.890787      1.346677
  C      -7.962394     -2.098209     -0.036307
  C      -6.751903     -2.617412     -0.448644
  C      -5.773684     -2.938902      0.519772
  N      -5.935771     -2.759034      1.823859
  C      -7.118631     -2.235713      2.230269
  H      -4.566239      5.093862      3.095027
  H      -5.223710      3.460546      2.907640
  H      -6.093257      5.400046      5.127822
  H      -6.968172      5.123023      3.616317
  H      -7.882623      3.765180      5.575179
  H      -6.286874      2.940537      5.669156
  H     -11.665901      3.195493      4.427481
  H     -11.463801      1.693441      0.039682
  H      -9.513355      1.069131     -1.442450
  H      -7.192007      1.149722     -0.489656
  H      -0.568063     -0.782919      5.388539
  H      -2.311824     -0.994247      5.257685
  H      -0.494157     -1.960943      3.360810
  H      -1.036594     -0.436702      2.641045
  H      -3.481075     -1.382309      3.411996
  H      -2.642256     -2.941889      3.175147
  H      -4.966295      1.987146      1.825878
  H      -4.940797      1.361411     -2.764160
  H      -4.066105     -0.521198     -4.216415
  H      -2.910505     -2.446269     -3.128296
  H      -5.960693      0.170775      5.042378
  H      -6.510490      0.545669      6.684253
  H      -4.557118     -1.755431      6.156344
  H      -5.565333     -1.492345      7.593278
  H      -7.636649     -1.834248      6.100110
  H      -6.585493     -3.273759      6.297458
  H     -10.387214     -0.766100      3.474926
  H      -8.757601     -1.838202     -0.736204
  H      -6.535701     -2.780216     -1.505581
  H      -4.808873     -3.346514      0.205678
95
Coordinates from ORCA-job orca E -6422.324908799934
  N      -3.959672      3.680252      4.553264
  Mo     -3.386790      1.774766      4.866365
  N      -4.447604      0.873635      6.240572
  C      -4.053583      1.088961      7.637417
  C      -3.403804      2.462259      7.748246
  N      -2.481064      2.676229      6.586086
  C      -2.312431      4.130254      6.299121
  C      -3.531568      4.652600      5.561701
  C      -1.145094      2.036102      6.806159
  C      -0.565009      1.689328      5.433501
  N      -1.562789      0.924330      4.689135
  H      -3.263598      5.618968      5.089732
  H      -4.339324      4.881857      6.287277
  H      -1.423066      4.230279      5.663218
  H      -2.136125      4.683503      7.239287
  H       0.374924      1.123832      5.566823
  H      -0.303400      2.612397      4.889030
  H      -1.309941      1.107931      7.371042
  H      -0.504851      2.706780      7.407845
  H      -4.926201      1.054996      8.316847
  H      -3.356752      0.300432      7.984050
  H      -4.187749      3.228323      7.673545
  H      -2.859078      2.604900      8.697230
  C      -4.941688      4.251140      3.641617
  C      -6.259279      4.659061      4.331610
  C      -6.956551      3.478159      4.986179
  O      -7.336098      2.523300      3.953785
  C      -8.599017      2.545222      3.507413
  N      -9.584924      2.977434      4.277256
  C     -10.839711      2.918305      3.765886
  N     -11.214076      2.500578      2.571051
  C     -10.198052      2.091195      1.748920
  C     -10.468769      1.686968      0.420782
  C      -9.414708      1.321564     -0.388060
  C      -8.099493      1.351843      0.129097
  N      -7.804279      1.713022      1.370688
  C      -8.836981      2.077813      2.169345
  C      -1.399138     -0.528341      4.763068
  C      -1.303501     -1.205657      3.380916
  C      -2.635357     -1.842497      2.977489
  O      -2.820859     -1.798904      1.541746
  C      -3.441708     -0.729366      1.039556
  N      -3.910889      0.241042      1.816421
  C      -4.565909      1.257066      1.196280
  N      -4.761890      1.429448     -0.097160
  C      -4.265743      0.445229     -0.909746
  C      -4.440634      0.516851     -2.311726
  C      -3.960787     -0.516153     -3.095612
  C      -3.310631     -1.604352     -2.476246
  N      -3.120812     -1.707668     -1.163907
  C      -3.590060     -0.694728     -0.393109
  C      -5.655727      0.092802      6.044738
  C      -5.518581     -1.384324      6.452578
  C      -6.625708     -2.252039      5.885424
  O      -6.413883     -2.373078      4.451953
  C      -7.385607     -2.032167      3.602828
  N      -8.527303     -1.513147      4.020024
  C      -9.456590     -1.222828      3.072337
  N      -9.372935     -1.405167      1.769805
  C      -8.185542     -1.923905      1.322668
  C      -7.971077     -2.139024     -0.059749
  C      -6.760718     -2.658803     -0.471747
  C      -5.779480     -2.973186      0.496082
  N      -5.939678     -2.787076      1.799704
  C      -7.122672     -2.263683      2.205518
  H      -4.524632      5.124497      3.101412
  H      -5.177745      3.493794      2.881671
  H      -6.066455      5.405852      5.117932
  H      -6.932166      5.135341      3.600635
  H      -7.846365      3.768504      5.556497
  H      -6.254402      2.933876      5.632510
  H     -11.633126      3.263026      4.437045
  H     -11.503219      1.681215      0.074572
  H      -9.579328      1.011737     -1.420724
  H      -7.244803      1.082053     -0.498006
  H      -0.511941     -0.766971      5.374859
  H      -2.258485     -0.980765      5.297550
  H      -0.505213     -1.961725      3.359235
  H      -1.040399     -0.431764      2.646210
  H      -3.482699     -1.336425      3.457178
  H      -2.673018     -2.911683      3.220946
  H      -4.995496      2.010076      1.857074
  H      -4.954372      1.382779     -2.732167
  H      -4.077890     -0.503026     -4.180326
  H      -2.930221     -2.429353     -3.086534
  H      -5.917295      0.152865      4.976012
  H      -6.508058      0.535674      6.602491
  H      -4.543947     -1.766499      6.108341
  H      -5.540655     -1.483583      7.550023
  H      -7.624073     -1.837354      6.075862
  H      -6.574339     -3.277212      6.279606
  H     -10.388062     -0.788023      3.450726
  H      -8.768079     -1.884522     -0.759695
  H      -6.546953     -2.827610     -1.528263
  H      -4.814333     -3.379615      0.182106
95
Coordinates from ORCA-job orca E -6422.326010138043
  N      -3.919728      3.687334      4.535157
  Mo     -3.354221      1.778142      4.851661
  N      -4.435861      0.871079      6.205311
  C      -4.072220      1.085957      7.610785
  C      -3.422929      2.457981      7.737485
  N      -2.479527      2.674144      6.592810
  C      -2.302984      4.127879      6.311781
  C      -3.510822      4.651970      5.559480
  C      -1.149501      2.031770      6.835555
  C      -0.542088      1.696960      5.472630
  N      -1.522837      0.935807      4.702198
  H      -3.240069      5.624209      5.101305
  H      -4.330380      4.871294      6.274777
  H      -1.404851      4.226581      5.688268
  H      -2.139089      4.680262      7.254895
  H       0.395967      1.131764      5.620460
  H      -0.270887      2.624014      4.939862
  H      -1.326769      1.098585      7.388454
  H      -0.521674      2.696499      7.456711
  H      -4.960230      1.053441      8.270265
  H      -3.385253      0.295781      7.973181
  H      -4.203773      3.226015      7.652642
  H      -2.894455      2.595864      8.696361
  C      -4.898985      4.266155      3.624620
  C      -6.222684      4.664475      4.308564
  C      -6.923123      3.480148      4.952567
  O      -7.314839      2.539544      3.911225
  C      -8.584300      2.560118      3.485628
  N      -9.556462      3.011461      4.261427
  C     -10.818869      2.954381      3.767777
  N     -11.212680      2.521789      2.584761
  C     -10.210712      2.091758      1.755648
  C     -10.501636      1.672185      0.436515
  C      -9.461291      1.287735     -0.380757
  C      -8.139317      1.313267      0.119498
  N      -7.825636      1.688119      1.352054
  C      -8.844478      2.072995      2.158249
  C      -1.358165     -0.517841      4.777255
  C      -1.302007     -1.196334      3.395321
  C      -2.649776     -1.814369      3.018832
  O      -2.852466     -1.776021      1.586002
  C      -3.473424     -0.705753      1.085587
  N      -3.940397      0.266394      1.863266
  C      -4.598781      1.279815      1.241717
  N      -4.794573      1.452115     -0.051499
  C      -4.296865      0.468867     -0.864415
  C      -4.468721      0.541932     -2.266519
  C      -3.986550     -0.490390     -3.050643
  C      -3.337563     -1.578725     -2.430927
  N      -3.150974     -1.683644     -1.117892
  C      -3.622539     -0.671524     -0.347016
  C      -5.635936      0.083736      5.986188
  C      -5.501598     -1.388671      6.409274
  C      -6.615109     -2.258910      5.858935
  O      -6.412741     -2.393531      4.425524
  C      -7.386838     -2.054799      3.578462
  N      -8.527506     -1.533911      3.996331
  C      -9.459615     -1.249334      3.049350
  N      -9.379122     -1.438105      1.747379
  C      -8.191899     -1.957077      1.299639
  C      -7.979525     -2.178058     -0.082370
  C      -6.768533     -2.696378     -0.494371
  C      -5.784268     -3.003963      0.472730
  N      -5.943061     -2.813456      1.776056
  C      -7.126718     -2.291460      2.181624
  H      -4.478910      5.148335      3.101694
  H      -5.126234      3.520456      2.851089
  H      -6.037872      5.408395      5.099464
  H      -6.891823      5.142704      3.575424
  H      -7.808026      3.770069      5.530320
  H      -6.221074      2.923859      5.588986
  H     -11.600289      3.315886      4.444222
  H     -11.540403      1.670860      0.103273
  H      -9.642021      0.966164     -1.407087
  H      -7.295107      1.027157     -0.514598
  H      -0.451409     -0.753224      5.360762
  H      -2.199027     -0.971796      5.340190
  H      -0.514716     -1.963197      3.358334
  H      -1.043327     -0.426780      2.654335
  H      -3.480994     -1.290614      3.507692
  H      -2.701556     -2.881097      3.270522
  H      -5.032717      2.029747      1.902500
  H      -4.981707      1.408269     -2.687135
  H      -4.100932     -0.476081     -4.135686
  H      -2.955040     -2.402819     -3.041247
  H      -5.871576      0.134262      4.911039
  H      -6.503729      0.526321      6.520304
  H      -4.530488     -1.778394      6.063279
  H      -5.517036     -1.474739      7.508026
  H      -7.611252     -1.840170      6.052190
  H      -6.563153     -3.280380      6.262668
  H     -10.391125     -0.814935      3.428094
  H      -8.778480     -1.929053     -0.782190
  H      -6.556621     -2.869533     -1.550598
  H      -4.818275     -3.407721      0.158476
95
Coordinates from ORCA-job orca E -6422.327087132163
  N      -3.880275      3.697311      4.519247
  Mo     -3.321157      1.783516      4.835383
  N      -4.423252      0.867401      6.166256
  C      -4.091161      1.079401      7.580345
  C      -3.443279      2.450029      7.726161
  N      -2.479496      2.671485      6.600085
  C      -2.296652      4.125583      6.328885
  C      -3.492953      4.651647      5.562213
  C      -1.155365      2.027910      6.864741
  C      -0.519846      1.708908      5.511900
  N      -1.481192      0.951676      4.713734
  H      -3.220405      5.631090      5.120694
  H      -4.325285      4.858295      6.266380
  H      -1.389563      4.225759      5.718896
  H      -2.146819      4.675054      7.276230
  H       0.416979      1.145262      5.673545
  H      -0.240791      2.641368      4.992939
  H      -1.343689      1.088315      7.403074
  H      -0.541505      2.685842      7.506825
  H      -4.994620      1.047014      8.218718
  H      -3.414587      0.287017      7.957367
  H      -4.221453      3.219721      7.633119
  H      -2.931530      2.581187      8.695036
  C      -4.856269      4.287375      3.611432
  C      -6.186411      4.674178      4.290014
  C      -6.891416      3.486376      4.922107
  O      -7.297253      2.561221      3.871941
  C      -8.573061      2.583209      3.467924
  N      -9.529709      3.056676      4.249250
  C     -10.800086      3.003250      3.774897
  N     -11.215376      2.554428      2.605607
  C     -10.229421      2.100004      1.770075
  C     -10.542937      1.661875      0.462147
  C      -9.518327      1.253833     -0.363030
  C      -8.189206      1.273441      0.118632
  N      -7.854941      1.664878      1.340128
  C      -8.857878      2.074152      2.153345
  C      -1.312231     -0.502596      4.788778
  C      -1.292501     -1.181551      3.407962
  C      -2.652052     -1.787028      3.057080
  O      -2.868992     -1.755482      1.627001
  C      -3.497481     -0.689651      1.126965
  N      -3.974020      0.279179      1.904572
  C      -4.644881      1.283025      1.280202
  N      -4.837665      1.454313     -0.013280
  C      -4.324711      0.478507     -0.825702
  C      -4.488778      0.552862     -2.228477
  C      -3.990584     -0.472811     -3.012047
  C      -3.334085     -1.555279     -2.390593
  N      -3.155003     -1.661438     -1.076285
  C      -3.642260     -0.655939     -0.306112
  C      -5.614810      0.074051      5.922691
  C      -5.485305     -1.393595      6.361665
  C      -6.606950     -2.264857      5.830210
  O      -6.415839     -2.415603      4.397205
  C      -7.391999     -2.077341      3.552848
  N      -8.529449     -1.550470      3.971933
  C      -9.463823     -1.268504      3.026180
  N      -9.387660     -1.463607      1.724770
  C      -8.202828     -1.987386      1.275883
  C      -7.993853     -2.214645     -0.105757
  C      -6.784710     -2.736930     -0.518160
  C      -5.798648     -3.042611      0.447863
  N      -5.954558     -2.846745      1.750884
  C      -7.136398     -2.320806      2.156531
  H      -4.433287      5.180409      3.110104
  H      -5.073152      3.556861      2.821285
  H      -6.009245      5.413777      5.086614
  H      -6.851721      5.155808      3.555624
  H      -7.771022      3.776444      5.507482
  H      -6.190231      2.917041      5.548168
  H     -11.567858      3.384385      4.456200
  H     -11.586195      1.665910      0.143142
  H      -9.717086      0.917766     -1.381352
  H      -7.356951      0.967421     -0.522098
  H      -0.386030     -0.732746      5.342922
  H      -2.132185     -0.960825      5.379491
  H      -0.513356     -1.955796      3.356652
  H      -1.040950     -0.415389      2.660866
  H      -3.470272     -1.249701      3.553271
  H      -2.712809     -2.851219      3.317559
  H      -5.094661      2.023490      1.940150
  H      -5.008253      1.414772     -2.650313
  H      -4.098073     -0.457203     -4.097824
  H      -2.938624     -2.373815     -3.000248
  H      -5.822932      0.115253      4.841571
  H      -6.497746      0.516577      6.431891
  H      -4.518824     -1.792884      6.013393
  H      -5.493433     -1.465539      7.461570
  H      -7.599830     -1.839890      6.026779
  H      -6.555661     -3.282129      6.244597
  H     -10.393436     -0.830960      3.405705
  H      -8.793751     -1.967274     -0.805196
  H      -6.575731     -2.915036     -1.574176
  H      -4.833818     -3.448238      0.133096
95
Coordinates from ORCA-job orca E -6422.328070227224
  N      -3.839966      3.704606      4.500658
  Mo     -3.287178      1.787181      4.818820
  N      -4.409828      0.863859      6.126654
  C      -4.109267      1.074056      7.548432
  C      -3.463737      2.443781      7.711851
  N      -2.479389      2.669721      6.604975
  C      -2.290787      4.124024      6.341959
  C      -3.474629      4.651073      5.559105
  C      -1.161001      2.026129      6.892952
  C      -0.497706      1.719916      5.551511
  N      -1.439557      0.965030      4.728487
  H      -3.199867      5.636133      5.131612
  H      -4.319824      4.847562      6.250642
  H      -1.374486      4.225036      5.746242
  H      -2.155691      4.671585      7.292764
  H       0.437782      1.158237      5.727578
  H      -0.211512      2.656598      5.044358
  H      -1.359271      1.081643      7.419077
  H      -0.562074      2.679289      7.553794
  H      -5.027420      1.042011      8.165653
  H      -3.443067      0.280020      7.940205
  H      -4.239329      3.214791      7.609421
  H      -2.969428      2.569612      8.690459
  C      -4.811288      4.302580      3.592199
  C      -6.148790      4.679306      4.262181
  C      -6.857809      3.489106      4.884667
  O      -7.276727      2.577317      3.827634
  C      -8.558845      2.596749      3.445748
  N      -9.501980      3.083532      4.234713
  C     -10.779597      3.031144      3.779004
  N     -11.213806      2.571930      2.620919
  C     -10.241891      2.102726      1.776944
  C     -10.575332      1.653664      0.477605
  C      -9.564344      1.232009     -0.357108
  C      -8.228858      1.247758      0.107066
  N      -7.876543      1.648631      1.319937
  C      -8.865565      2.072769      2.141586
  C      -1.265486     -0.489557      4.805512
  C      -1.284449     -1.171108      3.427974
  C      -2.656953     -1.762481      3.108341
  O      -2.895428     -1.737346      1.682419
  C      -3.526951     -0.671906      1.185683
  N      -3.997179      0.299912      1.965044
  C      -4.678720      1.297675      1.341756
  N      -4.879587      1.465810      0.049428
  C      -4.367247      0.491124     -0.764750
  C      -4.536743      0.564110     -2.166728
  C      -4.039113     -0.461412     -2.951535
  C      -3.378459     -1.541853     -2.331589
  N      -3.194758     -1.646977     -1.017566
  C      -3.681110     -0.641576     -0.246396
  C      -5.591966      0.063937      5.858658
  C      -5.466160     -1.399283      6.311291
  C      -6.593610     -2.271879      5.794650
  O      -6.410967     -2.435015      4.362081
  C      -7.389322     -2.098473      3.519756
  N      -8.526434     -1.571738      3.940010
  C      -9.463204     -1.293935      2.995252
  N      -9.388947     -1.491391      1.694009
  C      -8.203671     -2.013376      1.243969
  C      -7.995475     -2.241714     -0.137726
  C      -6.785356     -2.761322     -0.550670
  C      -5.797424     -3.063834      0.414532
  N      -5.952958     -2.867555      1.717664
  C      -7.135649     -2.343913      2.123595
  H      -4.385276      5.204719      3.110266
  H      -5.015883      3.585255      2.787386
  H      -5.981097      5.416977      5.062534
  H      -6.809469      5.161985      3.524312
  H      -7.732332      3.779914      5.476976
  H      -6.157584      2.908384      5.501585
  H     -11.535457      3.424136      4.466848
  H     -11.622652      1.660995      0.172203
  H      -9.778833      0.887580     -1.369402
  H      -7.407178      0.929351     -0.541301
  H      -0.320383     -0.713471      5.329362
  H      -2.063375     -0.950822      5.424390
  H      -0.514710     -1.953527      3.361928
  H      -1.041431     -0.409669      2.673111
  H      -3.458928     -1.210559      3.614972
  H      -2.726866     -2.823749      3.378552
  H      -5.132660      2.033595      2.003198
  H      -5.059571      1.424648     -2.587246
  H      -4.150370     -0.446803     -4.036964
  H      -2.983215     -2.359976     -2.941995
  H      -5.772735      0.096813      4.772425
  H      -6.489456      0.505498      6.343047
  H      -4.502919     -1.805901      5.962381
  H      -5.469080     -1.459557      7.411961
  H      -7.584179     -1.842565      5.993342
  H      -6.542492     -3.285596      6.217757
  H     -10.393537     -0.858947      3.375762
  H      -8.796640     -1.997396     -0.836871
  H      -6.577235     -2.940342     -1.606705
  H      -4.831905     -3.466982      0.099192
95
Coordinates from ORCA-job orca E -6422.329032117103
  N      -3.799254      3.704305      4.473554
  Mo     -3.256022      1.783306      4.799515
  N      -4.399630      0.860099      6.088574
  C      -4.129311      1.073043      7.516195
  C      -3.484019      2.441200      7.692004
  N      -2.479560      2.665671      6.603739
  C      -2.283027      4.118830      6.343720
  C      -3.453897      4.645860      5.543575
  C      -1.168824      2.020091      6.917209
  C      -0.479287      1.720832      5.588591
  N      -1.402439      0.967501      4.743352
  H      -3.176095      5.634544      5.126484
  H      -4.311185      4.835602      6.221775
  H      -1.357844      4.217293      5.761661
  H      -2.161520      4.667587      7.295771
  H       0.453964      1.160436      5.780131
  H      -0.185250      2.659889      5.090555
  H      -1.378664      1.073086      7.434237
  H      -0.583505      2.669356      7.593914
  H      -5.061430      1.045164      8.112364
  H      -3.475032      0.277613      7.924777
  H      -4.255567      3.214553      7.578063
  H      -3.006600      2.564087      8.679315
  C      -4.765079      4.308484      3.562513
  C      -6.108911      4.680579      4.222731
  C      -6.824509      3.492906      4.842234
  O      -7.260087      2.590244      3.783978
  C      -8.548452      2.608986      3.424760
  N      -9.476498      3.114751      4.219294
  C     -10.761199      3.064830      3.782832
  N     -11.215585      2.591820      2.638296
  C     -10.259295      2.101808      1.788044
  C     -10.613777      1.637700      0.499598
  C      -9.617566      1.196504     -0.342719
  C      -8.276052      1.206810      0.103779
  N      -7.904656      1.620973      1.306064
  C      -8.878495      2.065599      2.134094
  C      -1.222628     -0.487352      4.819495
  C      -1.271967     -1.167138      3.443794
  C      -2.653637     -1.745524      3.144393
  O      -2.905875     -1.716359      1.721797
  C      -3.543201     -0.650310      1.234161
  N      -4.019325      0.313610      2.021403
  C      -4.714667      1.306274      1.404315
  N      -4.914896      1.482907      0.113403
  C      -4.389512      0.521760     -0.708454
  C      -4.553642      0.606878     -2.110195
  C      -4.042737     -0.406471     -2.902855
  C      -3.374940     -1.486440     -2.290420
  N      -3.196660     -1.603099     -0.976397
  C      -3.695849     -0.609693     -0.197672
  C      -5.574453      0.055914      5.800812
  C      -5.456185     -1.401145      6.272946
  C      -6.591180     -2.274171      5.774088
  O      -6.418211     -2.454301      4.342666
  C      -7.399617     -2.121068      3.502657
  N      -8.536123     -1.594427      3.924598
  C      -9.476785     -1.323409      2.981681
  N      -9.406378     -1.526400      1.681061
  C      -8.220818     -2.046270      1.229146
  C      -8.015244     -2.278299     -0.152366
  C      -6.804007     -2.794371     -0.566657
  C      -5.812359     -3.090124      0.396807
  N      -5.965766     -2.891007      1.699860
  C      -7.149446     -2.370652      2.106821
  H      -4.334837      5.217159      3.096999
  H      -4.958550      3.601839      2.745973
  H      -5.948524      5.419805      5.023045
  H      -6.764258      5.162115      3.479418
  H      -7.692466      3.789925      5.440829
  H      -6.126395      2.902249      5.452374
  H     -11.503883      3.474394      4.475317
  H     -11.664922      1.649813      0.207813
  H      -9.848682      0.840295     -1.347209
  H      -7.465811      0.871687     -0.550551
  H      -0.261654     -0.705532      5.316085
  H      -2.000309     -0.953929      5.460659
  H      -0.510300     -1.956131      3.364691
  H      -1.034437     -0.407336      2.685424
  H      -3.443396     -1.185019      3.660690
  H      -2.731097     -2.805893      3.416309
  H      -5.183878      2.026858      2.071321
  H      -5.082628      1.466601     -2.524616
  H      -4.149037     -0.382205     -3.988611
  H      -2.968911     -2.294713     -2.906862
  H      -5.729154      0.076610      4.710389
  H      -6.483863      0.500939      6.259405
  H      -4.497056     -1.818666      5.925565
  H      -5.454520     -1.445482      7.374390
  H      -7.578549     -1.838079      5.973930
  H      -6.541702     -3.282995      6.208960
  H     -10.407363     -0.890403      3.363549
  H      -8.818994     -2.039521     -0.850507
  H      -6.598051     -2.976025     -1.622653
  H      -4.845890     -3.489595      0.080383
95
Coordinates from ORCA-job orca E -6422.329966882143
  N      -3.759848      3.706431      4.447563
  Mo     -3.225216      1.781339      4.778633
  N      -4.389455      0.855686      6.046966
  C      -4.149914      1.069174      7.480228
  C      -3.506779      2.436216      7.670603
  N      -2.482352      2.661951      6.601998
  C      -2.279771      4.114561      6.348210
  C      -3.437316      4.641366      5.531006
  C      -1.179080      2.015907      6.940641
  C      -0.462414      1.725971      5.625560
  N      -1.365257      0.973931      4.757809
  H      -3.157638      5.634776      5.126545
  H      -4.307720      4.821700      6.194703
  H      -1.345581      4.213153      5.780961
  H      -2.173537      4.662721      7.302515
  H       0.468756      1.167602      5.832679
  H      -0.161509      2.668076      5.137639
  H      -1.399193      1.065439      7.446927
  H      -0.609015      2.661217      7.633966
  H      -5.095486      1.043324      8.054918
  H      -3.506915      0.272506      7.903873
  H      -4.275198      3.211021      7.546112
  H      -3.046946      2.555399      8.666658
  C      -4.718907      4.319078      3.534320
  C      -6.069308      4.685909      4.184682
  C      -6.791112      3.500721      4.801768
  O      -7.242862      2.606398      3.743065
  C      -8.537064      2.623738      3.406660
  N      -9.450299      3.146771      4.206658
  C     -10.741808      3.098354      3.789710
  N     -11.215870      2.612425      2.658907
  C     -10.275057      2.103164      1.802549
  C     -10.650253      1.624271      0.525385
  C      -9.668821      1.164243     -0.324028
  C      -8.321584      1.169214      0.105012
  N      -7.931499      1.596330      1.296396
  C      -8.890100      2.061240      2.130068
  C      -1.177893     -0.480619      4.835222
  C      -1.257824     -1.162042      3.463772
  C      -2.648349     -1.728789      3.188128
  O      -2.916917     -1.699451      1.769572
  C      -3.557907     -0.632493      1.289378
  N      -4.032379      0.328821      2.082478
  C      -4.743361      1.314307      1.470791
  N      -4.949346      1.493971      0.181629
  C      -4.417391      0.541729     -0.646264
  C      -4.583636      0.632776     -2.047158
  C      -4.067525     -0.373972     -2.845447
  C      -3.393370     -1.452957     -2.238887
  N      -3.213506     -1.575330     -0.925403
  C      -3.717083     -0.588160     -0.141417
  C      -5.555474      0.045787      5.738823
  C      -5.443510     -1.405455      6.228488
  C      -6.584176     -2.278831      5.743726
  O      -6.418839     -2.472183      4.313347
  C      -7.402977     -2.141519      3.475610
  N      -8.539467     -1.616796      3.899903
  C      -9.483756     -1.351029      2.959188
  N      -9.416491     -1.556409      1.658801
  C      -8.230214     -2.072413      1.204297
  C      -8.026668     -2.304538     -0.177501
  C      -6.813892     -2.815211     -0.594047
  C      -5.818723     -3.106037      0.367224
  N      -5.970532     -2.907371      1.670643
  C      -7.155610     -2.391993      2.079611
  H      -4.284290      5.235102      3.087664
  H      -4.900157      3.625360      2.704729
  H      -5.916465      5.426995      4.984662
  H      -6.719601      5.165891      3.435981
  H      -7.652714      3.803747      5.406312
  H      -6.095039      2.900963      5.405613
  H     -11.471486      3.523071      4.486821
  H     -11.705018      1.640545      0.247247
  H      -9.916322      0.796132     -1.320282
  H      -7.522935      0.817029     -0.554662
  H      -0.201486     -0.691071      5.304203
  H      -1.933938     -0.951657      5.499411
  H      -0.504204     -1.957433      3.373275
  H      -1.027016     -0.405791      2.699685
  H      -3.425122     -1.158632      3.713566
  H      -2.732589     -2.787445      3.464869
  H      -5.225055      2.021372      2.142784
  H      -5.118291      1.491292     -2.456738
  H      -4.174961     -0.345019     -3.930966
  H      -2.983154     -2.255897     -2.859509
  H      -5.684103      0.055298      4.645035
  H      -6.476699      0.492408      6.171827
  H      -4.487426     -1.832092      5.883899
  H      -5.439108     -1.435844      7.330394
  H      -7.568946     -1.837281      5.944264
  H      -6.536122     -3.283587      6.188092
  H     -10.414814     -0.921121      3.343063
  H      -8.832864     -2.069934     -0.874265
  H      -6.609648     -2.996692     -1.650381
  H      -4.851070     -3.500802      0.049004
95
Coordinates from ORCA-job orca E -6422.330873535423
  N      -3.723523      3.704981      4.418932
  Mo     -3.196722      1.776271      4.756211
  N      -4.379486      0.849442      6.006034
  C      -4.168631      1.064768      7.443732
  C      -3.528241      2.431121      7.646359
  N      -2.485632      2.657385      6.596236
  C      -2.277952      4.109227      6.347079
  C      -3.423047      4.634590      5.513808
  C      -1.189589      2.011771      6.959000
  C      -0.447773      1.730051      5.657369
  N      -1.330842      0.977897      4.769885
  H      -3.142566      5.632242      5.120452
  H      -4.305582      4.805980      6.163484
  H      -1.335661      4.207757      5.793590
  H      -2.186057      4.657690      7.302777
  H       0.481614      1.174379      5.879326
  H      -0.141401      2.674789      5.178158
  H      -1.418599      1.058352      7.455698
  H      -0.634528      2.654145      7.667090
  H      -5.126264      1.041048      7.998175
  H      -3.536203      0.267525      7.881789
  H      -4.293855      3.206934      7.511503
  H      -3.084921      2.547847      8.650148
  C      -4.676722      4.324705      3.503658
  C      -6.032719      4.687853      4.145193
  C      -6.760351      3.506536      4.762901
  O      -7.228667      2.618909      3.705703
  C      -8.528060      2.635341      3.391077
  N      -9.427135      3.175548      4.195212
  C     -10.724654      3.129445      3.796163
  N     -11.216894      2.631766      2.678548
  C     -10.290762      2.103603      1.817457
  C     -10.684874      1.611639      0.550967
  C      -9.717260      1.133460     -0.304175
  C      -8.365180      1.132005      0.109428
  N      -7.958104      1.570367      1.290598
  C      -8.902416      2.054951      2.128453
  C      -1.134795     -0.475987      4.850079
  C      -1.244636     -1.160382      3.484222
  C      -2.644273     -1.712889      3.231387
  O      -2.928155     -1.682230      1.816833
  C      -3.568842     -0.612100      1.343817
  N      -4.038648      0.348276      2.142553
  C      -4.761440      1.328977      1.536024
  N      -4.971482      1.512774      0.248530
  C      -4.435661      0.567876     -0.585195
  C      -4.602294      0.666006     -1.985334
  C      -4.083785     -0.335628     -2.789111
  C      -3.407763     -1.416242     -2.188189
  N      -3.228072     -1.545522     -0.875131
  C      -3.733283     -0.563141     -0.086010
  C      -5.537441      0.034314      5.680331
  C      -5.432762     -1.410895      6.187750
  C      -6.579843     -2.283474      5.717263
  O      -6.422552     -2.489871      4.288014
  C      -7.409509     -2.161751      3.452633
  N      -8.546330     -1.639741      3.879322
  C      -9.494298     -1.379545      2.940800
  N      -9.430001     -1.587192      1.640631
  C      -8.242624     -2.098345      1.183495
  C      -8.040784     -2.329992     -0.198639
  C      -6.825868     -2.833677     -0.617529
  C      -5.826892     -3.118552      0.341495
  N      -5.977418     -2.920971      1.645335
  C      -7.164541     -2.412235      2.056418
  H      -4.238364      5.247024      3.073889
  H      -4.846904      3.642651      2.662812
  H      -5.886223      5.432322      4.943134
  H      -6.678692      5.165077      3.391042
  H      -7.615156      3.816700      5.373279
  H      -6.066154      2.898812      5.361188
  H     -11.441993      3.569015      4.496816
  H     -11.742637      1.632929      0.284877
  H      -9.979742      0.754862     -1.292623
  H      -7.577455      0.763377     -0.554465
  H      -0.143823     -0.677752      5.291464
  H      -1.868387     -0.950786      5.537088
  H      -0.500481     -1.963434      3.384092
  H      -1.018665     -0.408766      2.714034
  H      -3.407118     -1.131840      3.765424
  H      -2.737340     -2.769628      3.512757
  H      -5.253415      2.023774      2.212792
  H      -5.139091      1.525368     -2.390282
  H      -4.191154     -0.301158     -3.874471
  H      -2.995646     -2.215040     -2.812887
  H      -5.641827      0.032240      4.584092
  H      -6.468726      0.483349      6.088860
  H      -4.480230     -1.847520      5.845963
  H      -5.425388     -1.427262      7.289937
  H      -7.561604     -1.835719      5.918668
  H      -6.533855     -3.284184      6.170897
  H     -10.425958     -0.952974      3.326638
  H      -8.849582     -2.100184     -0.894012
  H      -6.623006     -3.014326     -1.674254
  H      -4.857518     -3.507091      0.021414
95
Coordinates from ORCA-job orca E -6422.331771357676
  N      -3.688496      3.703057      4.392056
  Mo     -3.170146      1.770170      4.734722
  N      -4.370351      0.842659      5.967043
  C      -4.186348      1.059091      7.408398
  C      -3.548879      2.424672      7.622950
  N      -2.489350      2.651598      6.590830
  C      -2.276961      4.102662      6.346537
  C      -3.410191      4.626542      5.498569
  C      -1.200657      2.006485      6.976636
  C      -0.435105      1.734017      5.688203
  N      -1.298275      0.981763      4.781619
  H      -3.130029      5.628841      5.116930
  H      -4.304172      4.788014      6.134734
  H      -1.327313      4.201472      5.806039
  H      -2.198570      4.651142      7.303507
  H       0.492866      1.181576      5.923725
  H      -0.124489      2.681877      5.218091
  H      -1.437674      1.049870      7.463330
  H      -0.660572      2.645753      7.698982
  H      -5.154929      1.037213      7.943530
  H      -3.564132      0.261150      7.859394
  H      -4.311692      3.201484      7.478618
  H      -3.121290      2.538674      8.633845
  C      -4.635093      4.331040      3.475001
  C      -5.997457      4.690349      4.106257
  C      -6.731884      3.513006      4.723967
  O      -7.215422      2.631921      3.668176
  C      -8.519329      2.647531      3.373680
  N      -9.404782      3.205731      4.180225
  C     -10.707631      3.162360      3.797918
  N     -11.216868      2.652686      2.693672
  C     -10.304902      2.104817      1.829577
  C     -10.716962      1.599606      0.574095
  C      -9.762748      1.102320     -0.285214
  C      -8.406531      1.093612      0.114299
  N      -7.983230      1.543282      1.285228
  C      -8.913663      2.048741      2.125635
  C      -1.090465     -0.471134      4.861872
  C      -1.227068     -1.156848      3.501216
  C      -2.633480     -1.698471      3.269430
  O      -2.932309     -1.664447      1.859074
  C      -3.573416     -0.591080      1.394482
  N      -4.038137      0.367942      2.199624
  C      -4.775454      1.342495      1.599565
  N      -4.991529      1.530449      0.314148
  C      -4.451568      0.594095     -0.526436
  C      -4.620404      0.699569     -1.925510
  C      -4.099558     -0.296247     -2.735662
  C      -3.420289     -1.378181     -2.141475
  N      -3.239083     -1.514574     -0.829118
  C      -3.745382     -0.537425     -0.034024
  C      -5.521408      0.023332      5.625891
  C      -5.424997     -1.415811      6.150698
  C      -6.579173     -2.286559      5.694581
  O      -6.430053     -2.506874      4.266736
  C      -7.419737     -2.181859      3.433340
  N      -8.557508     -1.663824      3.862225
  C      -9.509336     -1.410476      2.925786
  N      -9.447748     -1.620926      1.625961
  C      -8.258603     -2.125657      1.166311
  C      -8.058273     -2.356928     -0.216053
  C      -6.840429     -2.851622     -0.637281
  C      -5.837030     -3.128198      0.319417
  N      -5.986499     -2.931760      1.623703
  C      -7.176563     -2.431873      2.036936
  H      -4.192658      5.259902      3.063829
  H      -4.793063      3.662059      2.622191
  H      -5.858175      5.438432      4.902018
  H      -6.638232      5.164657      3.345910
  H      -7.580601      3.830427      5.338962
  H      -6.040526      2.897442      5.317774
  H     -11.413072      3.617400      4.500725
  H     -11.777279      1.626502      0.318974
  H     -10.039452      0.713068     -1.265621
  H      -7.629659      0.707483     -0.552555
  H      -0.085370     -0.662444      5.275076
  H      -1.799611     -0.952305      5.570415
  H      -0.490428     -1.965485      3.391381
  H      -1.007265     -0.408338      2.726122
  H      -3.383826     -1.110038      3.813000
  H      -2.732495     -2.754012      3.553370
  H      -5.278536      2.023130      2.281868
  H      -5.160651      1.559338     -2.324927
  H      -4.208185     -0.256043     -3.820696
  H      -3.006466     -2.172380     -2.770894
  H      -5.603646      0.009910      4.528186
  H      -6.460909      0.475536      6.011603
  H      -4.476667     -1.863184      5.811340
  H      -5.414095     -1.418366      7.252962
  H      -7.557521     -1.831660      5.896459
  H      -6.536049     -3.282986      6.157814
  H     -10.442002     -0.987996      3.313374
  H      -8.870110     -2.133570     -0.910009
  H      -6.638792     -3.031506     -1.694353
  H      -4.865289     -3.508842     -0.002571
95
Coordinates from ORCA-job orca E -6422.332622149557
  N      -3.656994      3.700174      4.366163
  Mo     -3.148542      1.763014      4.713216
  N      -4.364726      0.837026      5.930450
  C      -4.204697      1.055438      7.374437
  C      -3.568597      2.419776      7.598823
  N      -2.493583      2.645126      6.583412
  C      -2.274530      4.094916      6.342284
  C      -3.396450      4.618703      5.481465
  C      -1.213038      1.998710      6.990522
  C      -0.426832      1.732629      5.714603
  N      -1.272618      0.981517      4.791026
  H      -3.115611      5.624296      5.109090
  H      -4.299655      4.773439      6.105912
  H      -1.318591      4.191657      5.812860
  H      -2.206622      4.644132      7.299669
  H       0.498838      1.181785      5.962385
  H      -0.110960      2.682597      5.252451
  H      -1.458480      1.040092      7.468964
  H      -0.685842      2.634963      7.724925
  H      -5.182819      1.036670      7.891953
  H      -3.592857      0.256537      7.837505
  H      -4.327643      3.198458      7.445506
  H      -3.155339      2.531271      8.615912
  C      -4.598005      4.335254      3.447853
  C      -5.965942      4.691957      4.069463
  C      -6.706970      3.519295      4.688996
  O      -7.203878      2.642536      3.635831
  C      -8.511488      2.657077      3.358799
  N      -9.385108      3.233531      4.165051
  C     -10.692232      3.191930      3.797025
  N     -11.215788      2.669280      2.705955
  C     -10.316143      2.101498      1.841660
  C     -10.743437      1.581805      0.597332
  C      -9.800827      1.065044     -0.263424
  C      -8.441583      1.049903      0.124839
  N      -8.004517      1.511956      1.285643
  C      -8.922821      2.038711      2.125773
  C      -1.054529     -0.470623      4.870809
  C      -1.214851     -1.157197      3.515206
  C      -2.627745     -1.686055      3.300729
  O      -2.939389     -1.646022      1.894387
  C      -3.574069     -0.565309      1.438541
  N      -4.026150      0.395792      2.250219
  C      -4.770029      1.370164      1.656969
  N      -4.991532      1.563884      0.373925
  C      -4.455899      0.631458     -0.473684
  C      -4.627509      0.745131     -1.871461
  C      -4.112797     -0.249091     -2.688106
  C      -3.438047     -1.337267     -2.100978
  N      -3.255061     -1.481758     -0.789566
  C      -3.754099     -0.505763      0.011617
  C      -5.509455      0.013521      5.576736
  C      -5.421335     -1.418551      6.120410
  C      -6.581996     -2.287464      5.677641
  O      -6.439036     -2.522809      4.251743
  C      -7.430792     -2.201648      3.419128
  N      -8.570311     -1.688715      3.849269
  C      -9.525747     -1.444181      2.914370
  N      -9.466215     -1.658889      1.615238
  C      -8.274476     -2.155756      1.153945
  C      -8.075007     -2.387892     -0.228292
  C      -6.853134     -2.871293     -0.651136
  C      -5.844901     -3.135944      0.303613
  N      -5.994118     -2.939989      1.608137
  C      -7.188245     -2.451401      2.022818
  H      -4.151718      5.269585      3.053352
  H      -4.745026      3.678311      2.584630
  H      -5.833136      5.444841      4.861706
  H      -6.601904      5.162232      3.302675
  H      -7.550286      3.844644      5.307139
  H      -6.018900      2.897373      5.280237
  H     -11.387334      3.662561      4.499760
  H     -11.805635      1.613744      0.351003
  H     -10.089562      0.664462     -1.235761
  H      -7.674271      0.646939     -0.543100
  H      -0.037206     -0.652377      5.257604
  H      -1.740678     -0.957549      5.598364
  H      -0.486546     -1.972199      3.397594
  H      -0.998217     -0.411889      2.736076
  H      -3.365584     -1.090353      3.853048
  H      -2.734696     -2.740551      3.585704
  H      -5.276079      2.042081      2.344882
  H      -5.164920      1.609268     -2.265096
  H      -4.223413     -0.202680     -3.772649
  H      -3.029254     -2.130193     -2.735196
  H      -5.571265     -0.012741      4.478289
  H      -6.455856      0.469625      5.940343
  H      -4.476796     -1.876609      5.785202
  H      -5.407995     -1.406558      7.222542
  H      -7.557109     -1.825031      5.877810
  H      -6.542757     -3.278975      6.151588
  H     -10.459854     -1.026295      3.302916
  H      -8.890118     -2.173436     -0.921172
  H      -6.652117     -3.051092     -1.708283
  H      -4.869749     -3.506151     -0.019792
95
Coordinates from ORCA-job orca E -6422.333456922354
  N      -3.628814      3.700953      4.345740
  Mo     -3.129707      1.758655      4.692520
  N      -4.359728      0.832516      5.895292
  C      -4.221227      1.050931      7.341628
  C      -3.586617      2.413736      7.576730
  N      -2.497789      2.638808      6.577048
  C      -2.272292      4.087620      6.341047
  C      -3.384183      4.612792      5.470358
  C      -1.225156      1.990450      7.002499
  C      -0.420437      1.732877      5.737901
  N      -1.249823      0.984118      4.797792
  H      -3.103340      5.622105      5.108162
  H      -4.295286      4.760254      6.084826
  H      -1.311130      4.182885      5.821109
  H      -2.212935      4.636104      7.299482
  H       0.503248      1.183358      5.995656
  H      -0.100191      2.685692      5.284782
  H      -1.478140      1.029111      7.471454
  H      -0.710056      2.622611      7.748926
  H      -5.207673      1.034381      7.843136
  H      -3.618934      0.250578      7.814391
  H      -4.342096      3.194419      7.416555
  H      -3.186416      2.521384      8.599453
  C      -4.565185      4.344890      3.428482
  C      -5.939063      4.696614      4.040923
  C      -6.686648      3.526490      4.658564
  O      -7.193843      2.655831      3.605183
  C      -8.504212      2.667789      3.342465
  N      -9.368903      3.259634      4.146847
  C     -10.679230      3.218509      3.789825
  N     -11.213416      2.683903      2.710064
  C     -10.323040      2.099225      1.847243
  C     -10.761745      1.566640      0.612479
  C      -9.827892      1.033813     -0.248171
  C      -8.466551      1.014036      0.131955
  N      -8.019169      1.486700      1.284389
  C      -8.928234      2.031541      2.122769
  C      -1.019868     -0.467155      4.875794
  C      -1.199974     -1.155010      3.525341
  C      -2.616672     -1.676830      3.327008
  O      -2.941104     -1.630832      1.924925
  C      -3.567814     -0.541693      1.478810
  N      -4.000444      0.423772      2.297803
  C      -4.750621      1.399302      1.713564
  N      -4.983386      1.597801      0.433892
  C      -4.459091      0.666554     -0.422129
  C      -4.640184      0.786832     -1.817778
  C      -4.138506     -0.208428     -2.642023
  C      -3.468392     -1.303730     -2.063738
  N      -3.277397     -1.454886     -0.753970
  C      -3.762322     -0.477488      0.054333
  C      -5.498787      0.004999      5.530573
  C      -5.418858     -1.420263      6.092002
  C      -6.586057     -2.287248      5.662677
  O      -6.449922     -2.538708      4.238945
  C      -7.443648     -2.222197      3.406678
  N      -8.584679     -1.713104      3.837200
  C      -9.543504     -1.478204      2.903390
  N      -9.485968     -1.699149      1.605275
  C      -8.291868     -2.189376      1.143149
  C      -8.093247     -2.424303     -0.238632
  C      -6.867472     -2.896947     -0.662441
  C      -5.854488     -3.148280      0.290684
  N      -6.003468     -2.951186      1.595225
  C      -7.201609     -2.473456      2.010759
  H      -4.115789      5.285605      3.052890
  H      -4.700926      3.702519      2.553533
  H      -5.813572      5.452475      4.831484
  H      -6.570016      5.164406      3.268549
  H      -7.525951      3.857363      5.279141
  H      -6.002282      2.897659      5.247051
  H     -11.366490      3.702260      4.491311
  H     -11.825247      1.602270      0.372456
  H     -10.125659      0.623372     -1.213693
  H      -7.706639      0.597179     -0.536018
  H       0.008670     -0.637932      5.237268
  H      -1.682674     -0.960897      5.620741
  H      -0.476889     -1.973634      3.400957
  H      -0.988496     -0.412184      2.742357
  H      -3.344425     -1.077362      3.888262
  H      -2.727583     -2.730846      3.612282
  H      -5.253386      2.065076      2.408719
  H      -5.174394      1.656158     -2.204215
  H      -4.256484     -0.157134     -3.725564
  H      -3.070133     -2.097477     -2.703599
  H      -5.542150     -0.033306      4.431956
  H      -6.450970      0.464696      5.873971
  H      -4.478291     -1.888870      5.760616
  H      -5.402638     -1.394244      7.193819
  H      -7.557795     -1.817082      5.861036
  H      -6.550709     -3.273536      6.147673
  H     -10.478795     -1.063599      3.292152
  H      -8.911496     -2.219512     -0.930745
  H      -6.667040     -3.078071     -1.719452
  H      -4.875930     -3.508069     -0.033790
95
Coordinates from ORCA-job orca E -6422.334298430385
  N      -3.604096      3.704212      4.328191
  Mo     -3.114540      1.756177      4.671708
  N      -4.357099      0.829570      5.860890
  C      -4.238286      1.047120      7.309208
  C      -3.604834      2.408108      7.555111
  N      -2.503194      2.632924      6.570631
  C      -2.270504      4.080748      6.340543
  C      -3.372817      4.608802      5.461596
  C      -1.238871      1.981261      7.012487
  C      -0.417254      1.732466      5.758534
  N      -1.231367      0.987296      4.802400
  H      -3.091499      5.621466      5.109239
  H      -4.290649      4.750125      6.067244
  H      -1.304743      4.174075      5.829069
  H      -2.218111      4.627843      7.300215
  H       0.504173      1.183421      6.024930
  H      -0.092460      2.688154      5.314898
  H      -1.499510      1.017105      7.471343
  H      -0.734857      2.608342      7.770670
  H      -5.232151      1.032671      7.795828
  H      -3.645235      0.244934      7.790244
  H      -4.356528      3.191110      7.389149
  H      -3.216936      2.511212      8.583037
  C      -4.536804      4.357937      3.413651
  C      -5.915919      4.703963      4.018472
  C      -6.668875      3.535312      4.633555
  O      -7.184652      2.670532      3.579414
  C      -8.497161      2.680349      3.328880
  N      -9.353912      3.288264      4.129438
  C     -10.666875      3.247419      3.781868
  N     -11.210258      2.700084      2.713494
  C     -10.328188      2.097628      1.854225
  C     -10.777150      1.550156      0.629831
  C      -9.851439      0.999240     -0.228357
  C      -8.488563      0.974896      0.145302
  N      -8.031847      1.460354      1.288653
  C      -8.932310      2.025159      2.122957
  C      -0.989665     -0.463085      4.878543
  C      -1.186689     -1.153401      3.533683
  C      -2.606107     -1.669948      3.349422
  O      -2.942021     -1.618059      1.951373
  C      -3.556900     -0.518848      1.513955
  N      -3.965041      0.453621      2.339224
  C      -4.718283      1.432410      1.763687
  N      -4.963429      1.635103      0.487779
  C      -4.455240      0.701985     -0.376075
  C      -4.647205      0.827735     -1.769309
  C      -4.163573     -0.171496     -2.600361
  C      -3.501635     -1.275489     -2.030277
  N      -3.301423     -1.432332     -0.722286
  C      -3.767342     -0.450807      0.092294
  C      -5.490351     -0.002671      5.486601
  C      -5.417543     -1.421289      6.064574
  C      -6.590780     -2.286258      5.647555
  O      -6.460489     -2.554305      4.226346
  C      -7.455796     -2.242388      3.393977
  N      -8.598030     -1.736290      3.824562
  C      -9.560000     -1.510885      2.891796
  N      -9.504579     -1.738821      1.594893
  C      -8.308536     -2.223492      1.132207
  C      -8.111035     -2.462192     -0.248957
  C      -6.881910     -2.925301     -0.673568
  C      -5.864358     -3.163364      0.277914
  N      -6.012816     -2.964131      1.582314
  C      -7.214473     -2.496239      1.998580
  H      -4.084828      5.305161      3.057709
  H      -4.662216      3.731356      2.526782
  H      -5.797258      5.462153      4.807818
  H      -6.542633      5.169611      3.241423
  H      -7.504834      3.870567      5.256212
  H      -5.987918      2.900111      5.219407
  H     -11.347106      3.744928      4.480491
  H     -11.841643      1.589246      0.394971
  H     -10.157337      0.577236     -1.186363
  H      -7.735611      0.542928     -0.520990
  H       0.048819     -0.622597      5.216165
  H      -1.629741     -0.963086      5.639546
  H      -0.467807     -1.974973      3.404561
  H      -0.979690     -0.413550      2.746653
  H      -3.325030     -1.067865      3.918876
  H      -2.720070     -2.723657      3.634601
  H      -5.214220      2.094401      2.466037
  H      -5.175331      1.703659     -2.149038
  H      -4.290136     -0.116297     -3.682712
  H      -3.117876     -2.072315     -2.675108
  H      -5.516962     -0.052363      4.388353
  H      -6.447635      0.459822      5.811430
  H      -4.480570     -1.899526      5.737064
  H      -5.398677     -1.382335      7.165895
  H      -7.559246     -1.808260      5.842961
  H      -6.559874     -3.267013      6.143879
  H     -10.496055     -1.098479      3.280536
  H      -8.932236     -2.266834     -0.940291
  H      -6.682319     -3.108634     -1.730317
  H      -4.882770     -3.513568     -0.047572
95
Coordinates from ORCA-job orca E -6422.335116165008
  N      -3.578923      3.707358      4.310587
  Mo     -3.098838      1.753477      4.651848
  N      -4.354030      0.826773      5.827679
  C      -4.254367      1.043656      7.277663
  C      -3.622474      2.402997      7.533930
  N      -2.508314      2.627404      6.564674
  C      -2.268812      4.074205      6.340280
  C      -3.361082      4.604945      5.452465
  C      -1.252174      1.972715      7.022641
  C      -0.413776      1.732846      5.779495
  N      -1.212373      0.990690      4.808084
  H      -3.078813      5.620608      5.109599
  H      -4.285688      4.740941      6.048811
  H      -1.298321      4.165699      5.837698
  H      -2.223895      4.620106      7.301056
  H       0.505645      1.184800      6.054460
  H      -0.085183      2.691502      5.345225
  H      -1.519980      1.005707      7.471283
  H      -0.759532      2.594874      7.792285
  H      -5.255230      1.031134      7.749729
  H      -3.670249      0.239877      7.766712
  H      -4.370538      3.188004      7.361724
  H      -3.247069      2.502152      8.566901
  C      -4.506921      4.371790      3.398365
  C      -5.891491      4.711592      3.994807
  C      -6.650051      3.543084      4.604185
  O      -7.173523      2.686485      3.547083
  C      -8.488012      2.692705      3.309122
  N      -9.337728      3.312592      4.107740
  C     -10.653365      3.270336      3.770186
  N     -11.205339      2.711720      2.712378
  C     -10.330719      2.095642      1.854935
  C     -10.789520      1.534890      0.640316
  C      -9.871335      0.969948     -0.216968
  C      -8.506567      0.943820      0.149078
  N      -8.040805      1.440789      1.283721
  C      -8.933410      2.021189      2.115702
  C      -0.957376     -0.458442      4.881145
  C      -1.168686     -1.150698      3.541324
  C      -2.589045     -1.666809      3.371133
  O      -2.938517     -1.607724      1.977757
  C      -3.545155     -0.499315      1.552401
  N      -3.928475      0.477403      2.386612
  C      -4.688712      1.458761      1.824014
  N      -4.950645      1.667646      0.553240
  C      -4.459099      0.735538     -0.321627
  C      -4.666573      0.868903     -1.711410
  C      -4.201479     -0.131522     -2.552450
  C      -3.543425     -1.243512     -1.994610
  N      -3.329361     -1.407934     -0.689420
  C      -3.775923     -0.425084      0.134498
  C      -5.482103     -0.009545      5.444331
  C      -5.416770     -1.421886      6.037759
  C      -6.595884     -2.284819      5.632967
  O      -6.471588     -2.569407      4.214461
  C      -7.468675     -2.262990      3.382053
  N      -8.612112     -1.759620      3.812357
  C      -9.577003     -1.543612      2.880403
  N      -9.523332     -1.778440      1.584759
  C      -8.325399     -2.257982      1.121858
  C      -8.128669     -2.500271     -0.258655
  C      -6.896422     -2.954332     -0.683794
  C      -5.874823     -3.179924      0.266347
  N      -6.023003     -2.978617      1.570509
  C      -7.227951     -2.519969      1.987244
  H      -4.052326      5.325250      3.062757
  H      -4.621678      3.761645      2.499584
  H      -5.780125      5.470344      4.784649
  H      -6.513160      5.176734      3.213457
  H      -7.482977      3.880931      5.229431
  H      -5.972550      2.900325      5.186022
  H     -11.327283      3.778174      4.467445
  H     -11.855275      1.575289      0.411537
  H     -10.185010      0.537570     -1.167870
  H      -7.759982      0.499857     -0.516512
  H       0.090010     -0.605782      5.196355
  H      -1.574979     -0.965613      5.656304
  H      -0.451251     -1.972672      3.406793
  H      -0.968709     -0.412431      2.750944
  H      -3.300682     -1.065845      3.950619
  H      -2.701867     -2.721171      3.654305
  H      -5.176039      2.115123      2.536377
  H      -5.191826      1.750761     -2.081198
  H      -4.340225     -0.070723     -3.632996
  H      -3.174502     -2.041231     -2.646949
  H      -5.493121     -0.069799      4.346705
  H      -6.443711      0.455759      5.751775
  H      -4.483445     -1.909628      5.714062
  H      -5.395327     -1.370573      7.138447
  H      -7.561182     -1.799362      5.825492
  H      -6.568962     -3.259959      6.140423
  H     -10.513995     -1.133533      3.268917
  H      -8.952490     -2.313751     -0.949359
  H      -6.697372     -3.139672     -1.740277
  H      -4.890332     -3.520843     -0.059950
95
Coordinates from ORCA-job orca E -6422.335935758354
  N      -3.556333      3.710780      4.295968
  Mo     -3.085383      1.751140      4.634063
  N      -4.351694      0.824118      5.797438
  C      -4.269682      1.040525      7.248644
  C      -3.638994      2.398170      7.514544
  N      -2.513254      2.621966      6.559871
  C      -2.266689      4.067718      6.340745
  C      -3.349513      4.601803      5.445143
  C      -1.265144      1.963498      7.032196
  C      -0.411778      1.731857      5.798999
  N      -1.196019      0.993553      4.812945
  H      -3.065871      5.619876      5.110640
  H      -4.279778      4.734020      6.033317
  H      -1.292043      4.156806      5.846008
  H      -2.227798      4.612404      7.302480
  H       0.505499      1.184100      6.081243
  H      -0.079239      2.693325      5.374094
  H      -1.539852      0.993974      7.471126
  H      -0.782828      2.580616      7.812397
  H      -5.276858      1.030151      7.707005
  H      -3.694331      0.235114      7.745112
  H      -4.383216      3.185435      7.336704
  H      -3.275325      2.493321      8.552106
  C      -4.480777      4.385291      3.386625
  C      -5.870780      4.717816      3.975324
  C      -6.633887      3.548501      4.578743
  O      -7.164200      2.699796      3.518592
  C      -8.480397      2.703809      3.291639
  N      -9.323375      3.336068      4.087596
  C     -10.641358      3.293070      3.759274
  N     -11.201400      2.723572      2.711858
  C     -10.334007      2.093428      1.857068
  C     -10.802357      1.519053      0.652649
  C      -9.891657      0.938745     -0.202640
  C      -8.525324      0.910118      0.156550
  N      -8.050685      1.419296      1.282118
  C      -8.935477      2.016357      2.110714
  C      -0.928055     -0.454214      4.882699
  C      -1.154928     -1.148878      3.548506
  C      -2.577761     -1.659898      3.391770
  O      -2.939706     -1.594374      2.002731
  C      -3.532389     -0.475167      1.585486
  N      -3.887248      0.510038      2.424551
  C      -4.649154      1.495794      1.870953
  N      -4.925346      1.708343      0.604704
  C      -4.453781      0.772348     -0.277392
  C      -4.674443      0.909946     -1.664144
  C      -4.231690     -0.096330     -2.511179
  C      -3.583609     -1.217419     -1.961134
  N      -3.358115     -1.386388     -0.658109
  C      -3.781590     -0.397793      0.171215
  C      -5.474403     -0.016817      5.405823
  C      -5.415796     -1.423186      6.013073
  C      -6.600553     -2.283543      5.619058
  O      -6.481823     -2.583942      4.203278
  C      -7.480621     -2.282384      3.370888
  N      -8.624989     -1.781564      3.801283
  C      -9.593111     -1.574895      2.870573
  N      -9.541878     -1.817128      1.576307
  C      -8.342490     -2.292124      1.112774
  C      -8.147418     -2.538908     -0.267022
  C      -6.912482     -2.984345     -0.693241
  C      -5.886362     -3.196840      0.254974
  N      -6.033504     -2.992893      1.558840
  C      -7.241290     -2.543105      1.976628
  H      -4.024476      5.344931      3.071139
  H      -4.584970      3.792054      2.476184
  H      -5.766867      5.476908      4.765834
  H      -6.487977      5.182371      3.190143
  H      -7.464207      3.888082      5.206482
  H      -5.959544      2.898689      5.156644
  H     -11.309167      3.811538      4.454540
  H     -11.869208      1.561276      0.429471
  H     -10.212944      0.495447     -1.146000
  H      -7.785197      0.453306     -0.507553
  H       0.127739     -0.589718      5.174713
  H      -1.522501     -0.967787      5.672034
  H      -0.441480     -1.973648      3.409776
  H      -0.959029     -0.413554      2.754348
  H      -3.280443     -1.057316      3.980274
  H      -2.693099     -2.714224      3.673976
  H      -5.126098      2.150482      2.590769
  H      -5.192144      1.798873     -2.027523
  H      -4.380992     -0.032660     -3.590137
  H      -3.232563     -2.019651     -2.617776
  H      -5.470960     -0.086819      4.309084
  H      -6.439864      0.450737      5.696982
  H      -4.485868     -1.919634      5.692982
  H      -5.391946     -1.361001      7.113079
  H      -7.562672     -1.790614      5.808347
  H      -6.578099     -3.253209      6.137023
  H     -10.530532     -1.166236      3.259108
  H      -8.974147     -2.361428     -0.956639
  H      -6.714587     -3.172275     -1.749456
  H      -4.899198     -3.528421     -0.072667
95
Coordinates from ORCA-job orca E -6422.336766368066
  N      -3.531564      3.713764      4.282192
  Mo     -3.069980      1.748127      4.618588
  N      -4.348409      0.820884      5.768620
  C      -4.285086      1.037293      7.220799
  C      -3.656355      2.393482      7.496522
  N      -2.518204      2.616659      6.557914
  C      -2.265018      4.061385      6.343952
  C      -3.337187      4.598312      5.438842
  C      -1.278449      1.954642      7.045610
  C      -0.408890      1.731616      5.823335
  N      -1.177260      0.997166      4.821835
  H      -3.051833      5.618662      5.112837
  H      -4.273792      4.727006      6.017503
  H      -1.285630      4.148463      5.858471
  H      -2.233731      4.605111      7.306521
  H       0.506249      1.184609      6.113458
  H      -0.072637      2.696211      5.408571
  H      -1.560023      0.982549      7.474425
  H      -0.807535      2.566808      7.836635
  H      -5.298751      1.028844      7.664542
  H      -3.718694      0.230633      7.725212
  H      -4.396704      3.182647      7.311723
  H      -3.305863      2.485208      8.538966
  C      -4.450593      4.399420      3.374401
  C      -5.847256      4.723806      3.952859
  C      -6.615957      3.553329      4.548258
  O      -7.153305      2.713843      3.484212
  C      -8.471175      2.716065      3.268593
  N      -9.306859      3.359878      4.062997
  C     -10.627307      3.316771      3.744786
  N     -11.196165      2.737369      2.707845
  C     -10.336661      2.093917      1.854710
  C     -10.815811      1.506262      0.661159
  C      -9.913583      0.910579     -0.192850
  C      -8.545360      0.879534      0.157947
  N      -8.060417      1.401064      1.273640
  C      -8.936605      2.014308      2.099831
  C      -0.892198     -0.448312      4.883713
  C      -1.132527     -1.142784      3.553645
  C      -2.556090     -1.653447      3.410296
  O      -2.932808     -1.580122      2.026400
  C      -3.518056     -0.452640      1.619966
  N      -3.848603      0.537647      2.465526
  C      -4.620588      1.522993      1.923771
  N      -4.914081      1.739810      0.663144
  C      -4.457362      0.804868     -0.228395
  C      -4.693919      0.947645     -1.611293
  C      -4.269129     -0.060521     -2.466299
  C      -3.624144     -1.187714     -1.926509
  N      -3.384158     -1.361869     -0.626356
  C      -3.788639     -0.371293      0.210191
  C      -5.465907     -0.024431      5.368132
  C      -5.415336     -1.425032      5.988742
  C      -6.605839     -2.282122      5.604682
  O      -6.492658     -2.598166      4.191743
  C      -7.493483     -2.301955      3.359680
  N      -8.638565     -1.803567      3.790526
  C      -9.610216     -1.605908      2.861437
  N      -9.561934     -1.855598      1.568612
  C      -8.361432     -2.326489      1.104014
  C      -8.168878     -2.578288     -0.275052
  C      -6.931840     -3.015830     -0.702977
  C      -5.900746     -3.215122      0.242748
  N      -6.045996     -3.008023      1.546273
  C      -7.256158     -2.566644      1.965801
  H      -3.992458      5.365361      3.081267
  H      -4.542305      3.824509      2.451499
  H      -5.752182      5.482437      4.744902
  H      -6.458480      5.188473      3.163135
  H      -7.443669      3.894299      5.178656
  H      -5.945294      2.895509      5.121628
  H     -11.288496      3.845122      4.438922
  H     -11.883996      1.550241      0.444815
  H     -10.243470      0.456244     -1.128030
  H      -7.812673      0.409261     -0.505002
  H       0.171687     -0.569656      5.152248
  H      -1.461604     -0.971697      5.685277
  H      -0.420370     -1.967643      3.408671
  H      -0.943489     -0.407972      2.757321
  H      -3.251506     -1.053748      4.010320
  H      -2.669353     -2.708907      3.689008
  H      -5.091194      2.170870      2.652844
  H      -5.209844      1.840993     -1.966206
  H      -4.430954      0.006814     -3.543220
  H      -3.287627     -1.991430     -2.588943
  H      -5.447934     -0.103948      4.272528
  H      -6.434788      0.445768      5.642775
  H      -4.488962     -1.930717      5.673014
  H      -5.389960     -1.352321      7.087973
  H      -7.564664     -1.781549      5.790551
  H      -6.588185     -3.246352      6.132814
  H     -10.547933     -1.198607      3.250373
  H      -8.998854     -2.409764     -0.963054
  H      -6.735818     -3.206899     -1.758968
  H      -4.911317     -3.537981     -0.086771
95
Coordinates from ORCA-job orca E -6422.337581182408
  N      -3.506358      3.713639      4.267600
  Mo     -3.055117      1.742475      4.604240
  N      -4.345640      0.817629      5.742933
  C      -4.300205      1.036541      7.195476
  C      -3.672330      2.391323      7.478511
  N      -2.521970      2.611246      6.555568
  C      -2.260681      4.054401      6.344432
  C      -3.321691      4.594167      5.429191
  C      -1.291403      1.944814      7.058832
  C      -0.406524      1.726479      5.847755
  N      -1.160535      0.996169      4.832232
  H      -3.032906      5.615324      5.108850
  H      -4.263827      4.722724      5.998700
  H      -1.276653      4.137569      5.867903
  H      -2.236153      4.598761      7.306841
  H       0.505328      1.178780      6.146347
  H      -0.064816      2.692833      5.441676
  H      -1.580799      0.971500      7.479622
  H      -0.830572      2.552867      7.858930
  H      -5.319959      1.031514      7.624953
  H      -3.743268      0.229115      7.708859
  H      -4.408123      3.182596      7.285389
  H      -3.335015      2.481218      8.525501
  C      -4.420110      4.408550      3.360213
  C      -5.823115      4.727012      3.927583
  C      -6.598592      3.556517      4.515257
  O      -7.143157      2.726539      3.447330
  C      -8.462497      2.726553      3.242528
  N      -9.291764      3.380553      4.035335
  C     -10.614443      3.336176      3.726832
  N     -11.191173      2.746701      2.700185
  C     -10.338693      2.091107      1.849026
  C     -10.827763      1.489438      0.666688
  C      -9.933236      0.879129     -0.185349
  C      -8.563198      0.847509      0.157252
  N      -8.068674      1.382429      1.262524
  C      -8.937137      2.010670      2.085808
  C      -0.859695     -0.446795      4.885958
  C      -1.113144     -1.139541      3.559254
  C      -2.538887     -1.645032      3.427039
  O      -2.928855     -1.561580      2.048243
  C      -3.504684     -0.424800      1.653107
  N      -3.810332      0.569849      2.505503
  C      -4.591719      1.555714      1.976483
  N      -4.901838      1.778333      0.722015
  C      -4.460238      0.845192     -0.179624
  C      -4.712159      0.994650     -1.558295
  C      -4.305992     -0.014762     -2.421873
  C      -3.665270     -1.148936     -1.893081
  N      -3.411208     -1.329657     -0.596143
  C      -3.795944     -0.337706      0.248174
  C      -5.458052     -0.032534      5.335337
  C      -5.414836     -1.427474      5.968533
  C      -6.610560     -2.281301      5.593179
  O      -6.502031     -2.611501      4.183020
  C      -7.505383     -2.321341      3.351683
  N      -8.651819     -1.827500      3.783714
  C      -9.627602     -1.639881      2.856828
  N      -9.582432     -1.896510      1.565391
  C      -8.380384     -2.361374      1.098991
  C      -8.190812     -2.618100     -0.279417
  C      -6.951487     -3.046373     -0.709789
  C      -5.914727     -3.230938      0.232770
  N      -6.057564     -3.020570      1.535972
  C      -7.270300     -2.589154      1.957998
  H      -3.960055      5.379423      3.086808
  H      -4.500485      3.849427      2.426919
  H      -5.736354      5.485641      4.720532
  H      -6.427503      5.191760      3.132715
  H      -7.423482      3.899690      5.148103
  H      -5.932210      2.890370      5.084304
  H     -11.269779      3.873398      4.419666
  H     -11.897242      1.533882      0.457016
  H     -10.270964      0.413057     -1.111966
  H      -7.837435      0.364519     -0.504039
  H       0.211147     -0.555336      5.132081
  H      -1.405700     -0.979325      5.697972
  H      -0.404628     -1.966550      3.408644
  H      -0.927590     -0.405286      2.761565
  H      -3.225854     -1.046804      4.038334
  H      -2.653619     -2.701528      3.701131
  H      -5.055161      2.196672      2.715287
  H      -5.225532      1.893008     -1.904061
  H      -4.479987      0.057404     -3.496555
  H      -3.343881     -1.953726     -2.561700
  H      -5.426863     -0.121704      4.241197
  H      -6.429960      0.440060      5.594350
  H      -4.491675     -1.941633      5.657253
  H      -5.388409     -1.345177      7.066954
  H      -7.566328     -1.773631      5.775460
  H      -6.597627     -3.240370      6.130706
  H     -10.566108     -1.235658      3.246763
  H      -9.024621     -2.459769     -0.965231
  H      -6.757777     -3.240661     -1.765595
  H      -4.922980     -3.544079     -0.099164
95
Coordinates from ORCA-job orca E -6422.338399090435
  N      -3.479817      3.714600      4.258191
  Mo     -3.039185      1.737655      4.594262
  N      -4.342230      0.813853      5.719699
  C      -4.316492      1.035060      7.172310
  C      -3.690102      2.388424      7.463757
  N      -2.526400      2.605490      6.558690
  C      -2.256831      4.047187      6.351273
  C      -3.305594      4.590562      5.425085
  C      -1.305725      1.933983      7.078056
  C      -0.404463      1.721916      5.878919
  N      -1.142311      0.997384      4.847122
  H      -3.012813      5.612511      5.111060
  H      -4.253662      4.719186      5.984517
  H      -1.267779      4.126609      5.884748
  H      -2.239781      4.591575      7.313799
  H       0.503854      1.173270      6.185810
  H      -0.057076      2.690850      5.483850
  H      -1.603203      0.959111      7.489530
  H      -0.855990      2.537193      7.888098
  H      -5.342710      1.033198      7.585889
  H      -3.769835      0.226897      7.695158
  H      -4.420823      3.181873      7.261275
  H      -3.367765      2.476277      8.515687
  C      -4.387081      4.419242      3.350235
  C      -5.798073      4.731325      3.903242
  C      -6.583157      3.561520      4.481351
  O      -7.133744      2.741176      3.408880
  C      -8.454434      2.740310      3.213171
  N      -9.277398      3.405207      4.003676
  C     -10.601990      3.360417      3.704142
  N     -11.186201      2.761030      2.687735
  C     -10.340710      2.092418      1.839447
  C     -10.839552      1.476326      0.668912
  C      -9.952699      0.849933     -0.180020
  C      -8.581219      0.816846      0.155077
  N      -8.077107      1.365650      1.249562
  C      -8.937810      2.010349      2.068705
  C      -0.820577     -0.441798      4.886707
  C      -1.085013     -1.129700      3.561403
  C      -2.511202     -1.634242      3.439558
  O      -2.915302     -1.541163      2.066326
  C      -3.486447     -0.397493      1.682429
  N      -3.767466      0.602220      2.540222
  C      -4.566385      1.582962      2.025491
  N      -4.898843      1.807603      0.778522
  C      -4.471074      0.877073     -0.133164
  C      -4.744405      1.029286     -1.506478
  C      -4.355554      0.018902     -2.377942
  C      -3.712036     -1.118140     -1.860188
  N      -3.438023     -1.301656     -0.567385
  C      -3.803908     -0.308360      0.283878
  C      -5.448498     -0.042007      5.303545
  C      -5.413615     -1.430995      5.949402
  C      -6.614072     -2.281101      5.580244
  O      -6.509302     -2.624579      4.172717
  C      -7.515308     -2.339875      3.342257
  N      -8.662633     -1.850435      3.776402
  C      -9.643059     -1.672006      2.852611
  N      -9.602121     -1.935344      1.562603
  C      -8.399208     -2.394719      1.093342
  C      -8.214253     -2.656690     -0.284451
  C      -6.973305     -3.075946     -0.718742
  C      -5.929977     -3.245449      0.219349
  N      -6.068919     -3.031855      1.522375
  C      -7.283567     -2.610302      1.948435
  H      -3.925292      5.395252      3.098447
  H      -4.453982      3.877187      2.406196
  H      -5.721319      5.489950      4.697215
  H      -6.393277      5.196532      3.101813
  H      -7.406378      3.908128      5.114509
  H      -5.923543      2.886542      5.048285
  H     -11.251578      3.906992      4.395045
  H     -11.910150      1.521963      0.465418
  H     -10.298105      0.371585     -1.097586
  H      -7.862695      0.319840     -0.503710
  H       0.257095     -0.534090      5.109447
  H      -1.340016     -0.987896      5.707228
  H      -0.377765     -1.956402      3.403046
  H      -0.905099     -0.393461      2.764231
  H      -3.191742     -1.041032      4.063085
  H      -2.623785     -2.692441      3.707906
  H      -5.022698      2.215957      2.774867
  H      -5.260946      1.929343     -1.842903
  H      -4.546244      0.092906     -3.449630
  H      -3.404897     -1.923919     -2.534299
  H      -5.402836     -0.141224      4.211175
  H      -6.423487      0.433025      5.545230
  H      -4.493146     -1.953629      5.644573
  H      -5.388265     -1.339414      7.047016
  H      -7.566813     -1.766256      5.758062
  H      -6.606784     -3.235247      6.126480
  H     -10.581631     -1.270024      3.244317
  H      -9.052602     -2.508465     -0.966994
  H      -6.783081     -3.273659     -1.774515
  H      -4.936341     -3.548623     -0.116346
95
Coordinates from ORCA-job orca E -6422.339259427406
  N      -3.453461      3.718387      4.258922
  Mo     -3.024223      1.735111      4.590731
  N      -4.338943      0.810221      5.701317
  C      -4.332465      1.031915      7.153916
  C      -3.708117      2.383437      7.455457
  N      -2.530937      2.599255      6.569669
  C      -2.253458      4.040130      6.368229
  C      -3.289476      4.588697      5.431494
  C      -1.320127      1.921204      7.103285
  C      -0.402856      1.717268      5.915639
  N      -1.124381      1.001966      4.865234
  H      -2.992638      5.611592      5.124527
  H      -4.243474      4.717334      5.980722
  H      -1.259392      4.116764      5.912144
  H      -2.243746      4.582674      7.331832
  H       0.501607      1.166213      6.228763
  H      -0.049029      2.689651      5.534746
  H      -1.625817      0.944372      7.503999
  H      -0.881452      2.518155      7.924027
  H      -5.364854      1.032405      7.551554
  H      -3.796004      0.222518      7.684904
  H      -4.433461      3.179404      7.244340
  H      -3.401527      2.467864      8.512494
  C      -4.354393      4.432440      3.350012
  C      -5.775000      4.735190      3.886082
  C      -6.568896      3.565121      4.453848
  O      -7.123781      2.753628      3.376478
  C      -8.445810      2.752409      3.187635
  N      -9.263146      3.426982      3.976112
  C     -10.589163      3.383606      3.683427
  N     -11.179614      2.777792      2.674725
  C     -10.340447      2.097500      1.829083
  C     -10.848029      1.470729      0.668335
  C      -9.968322      0.829422     -0.177645
  C      -8.596029      0.792037      0.152025
  N      -8.083177      1.350803      1.238109
  C      -8.936586      2.011446      2.053049
  C      -0.775680     -0.431198      4.883345
  C      -1.054362     -1.111163      3.558667
  C      -2.482833     -1.609675      3.447083
  O      -2.900828     -1.510585      2.079066
  C      -3.467247     -0.361847      1.699198
  N      -3.724619      0.649332      2.554736
  C      -4.542965      1.619888      2.046693
  N      -4.895904      1.837911      0.805866
  C      -4.479824      0.904289     -0.109078
  C      -4.772566      1.049656     -1.477853
  C      -4.398663      0.032635     -2.349557
  C      -3.752370     -1.103010     -1.833860
  N      -3.460159     -1.280380     -0.543755
  C      -3.809103     -0.280029      0.306792
  C      -5.438750     -0.052168      5.276390
  C      -5.413003     -1.435697      5.933649
  C      -6.618188     -2.281206      5.568728
  O      -6.517929     -2.637690      4.163586
  C      -7.527826     -2.359731      3.334894
  N      -8.675711     -1.874944      3.772173
  C      -9.662313     -1.707232      2.852796
  N      -9.627425     -1.979216      1.564554
  C      -8.424175     -2.433333      1.091306
  C      -8.245899     -2.702319     -0.285759
  C      -7.003734     -3.111401     -0.725759
  C      -5.952106     -3.263028      0.206047
  N      -6.085174     -3.044902      1.508827
  C      -7.301322     -2.634263      1.940797
  H      -3.892274      5.414535      3.122697
  H      -4.404774      3.910298      2.393968
  H      -5.711127      5.494493      4.680672
  H      -6.360132      5.199831      3.076966
  H      -7.391455      3.914663      5.086408
  H      -5.916549      2.882111      5.020018
  H     -11.233677      3.937937      4.372955
  H     -11.919390      1.519554      0.469582
  H     -10.320596      0.341677     -1.087738
  H      -7.885067      0.281035     -0.504504
  H       0.309382     -0.503218      5.077585
  H      -1.261927     -0.994514      5.712517
  H      -0.351254     -1.939811      3.391463
  H      -0.877600     -0.372768      2.762748
  H      -3.155678     -1.018822      4.081585
  H      -2.596506     -2.668630      3.712096
  H      -4.993181      2.250207      2.802088
  H      -5.292853      1.948452     -1.811885
  H      -4.604369      0.100960     -3.418835
  H      -3.457866     -1.914208     -2.507208
  H      -5.379250     -0.160710      4.185961
  H      -6.416177      0.425667      5.501003
  H      -4.494875     -1.966878      5.636853
  H      -5.390270     -1.336069      7.030520
  H      -7.567620     -1.758827      5.742161
  H      -6.617472     -3.230754      6.122872
  H     -10.600141     -1.306054      3.246979
  H      -9.090037     -2.565927     -0.963590
  H      -6.818493     -3.313639     -1.781567
  H      -4.956848     -3.554906     -0.135190
95
Coordinates from ORCA-job orca E -6422.340003455995
  N      -3.427670      3.721935      4.252419
  Mo     -3.010168      1.732629      4.581949
  N      -4.339942      0.806726      5.674400
  C      -4.356115      1.029736      7.126720
  C      -3.736120      2.380418      7.439073
  N      -2.542866      2.595069      6.576837
  C      -2.257587      4.035126      6.382046
  C      -3.275980      4.588591      5.429467
  C      -1.343483      1.911494      7.128066
  C      -0.405966      1.714196      5.955630
  N      -1.108293      1.007953      4.885702
  H      -2.971773      5.610974      5.128330
  H      -4.237684      4.720375      5.964424
  H      -1.256421      4.109566      5.941575
  H      -2.260356      4.576305      7.346361
  H       0.492679      1.160080      6.278950
  H      -0.043583      2.689189      5.589504
  H      -1.657937      0.933091      7.518064
  H      -0.918290      2.503097      7.959712
  H      -5.395228      1.031398      7.506254
  H      -3.829871      0.220092      7.667070
  H      -4.456200      3.177468      7.215082
  H      -3.449884      2.463391      8.502062
  C      -4.319415      4.445883      3.339998
  C      -5.747581      4.743207      3.861469
  C      -6.547773      3.576728      4.429124
  O      -7.113705      2.767645      3.355251
  C      -8.437347      2.771213      3.176288
  N      -9.244309      3.462682      3.960844
  C     -10.572581      3.424475      3.678342
  N     -11.174183      2.809648      2.682013
  C     -10.346330      2.109366      1.841419
  C     -10.868368      1.465430      0.696708
  C     -10.001198      0.798167     -0.142447
  C      -8.627600      0.752268      0.179425
  N      -8.100902      1.327507      1.250666
  C      -8.941632      2.014590      2.057452
  C      -0.727254     -0.416517      4.881615
  C      -1.017526     -1.093214      3.559421
  C      -2.446859     -1.591285      3.460568
  O      -2.881477     -1.489552      2.098715
  C      -3.449981     -0.339258      1.723034
  N      -3.692900      0.680023      2.577365
  C      -4.529920      1.639231      2.072307
  N      -4.895729      1.852133      0.836295
  C      -4.483382      0.918494     -0.081521
  C      -4.787869      1.058839     -1.446685
  C      -4.420301      0.038296     -2.318324
  C      -3.770135     -1.094543     -1.802895
  N      -3.466199     -1.267125     -0.514602
  C      -3.807055     -0.262739      0.335032
  C      -5.430359     -0.064686      5.239073
  C      -5.413548     -1.442516      5.908282
  C      -6.621341     -2.283868      5.543198
  O      -6.521321     -2.648153      4.139714
  C      -7.535446     -2.376303      3.313882
  N      -8.683590     -1.897287      3.756255
  C      -9.676656     -1.737230      2.842623
  N      -9.648690     -2.014569      1.555579
  C      -8.445699     -2.462894      1.076498
  C      -8.275502     -2.736300     -0.300478
  C      -7.033377     -3.136722     -0.748001
  C      -5.973104     -3.274197      0.176346
  N      -6.098715     -3.052691      1.479078
  C      -7.315186     -2.651943      1.918753
  H      -3.856505      5.432901      3.136161
  H      -4.355281      3.941587      2.373314
  H      -5.693048      5.506923      4.652532
  H      -6.325011      5.203173      3.044189
  H      -7.365772      3.933646      5.063508
  H      -5.900002      2.888637      4.994680
  H     -11.208104      3.992648      4.364896
  H     -11.940709      1.520423      0.505111
  H     -10.364608      0.294926     -1.039698
  H      -7.928460      0.218081     -0.471272
  H       0.364019     -0.464365      5.049003
  H      -1.179096     -0.996105      5.718795
  H      -0.315806     -1.921850      3.385989
  H      -0.846634     -0.354412      2.762511
  H      -3.113440     -1.004824      4.106340
  H      -2.556677     -2.651283      3.723418
  H      -4.976591      2.267526      2.831315
  H      -5.313133      1.955165     -1.779463
  H      -4.634873      0.102366     -3.386035
  H      -3.481629     -1.908893     -2.475073
  H      -5.355004     -0.183324      4.150965
  H      -6.411022      0.414589      5.444871
  H      -4.495913     -1.980770      5.623017
  H      -5.397951     -1.335562      7.004365
  H      -7.568350     -1.755415      5.711170
  H      -6.627827     -3.230094      6.102942
  H     -10.613362     -1.337668      3.241130
  H      -9.125920     -2.609355     -0.972329
  H      -6.854477     -3.342345     -1.804226
  H      -4.977413     -3.557434     -0.171527
95
Coordinates from ORCA-job orca E -6422.340806110121
  N      -3.409635      3.733366      4.268852
  Mo     -3.002700      1.737976      4.586686
  N      -4.341379      0.806363      5.662400
  C      -4.372748      1.025269      7.115014
  C      -3.756708      2.374140      7.439619
  N      -2.551493      2.591547      6.597041
  C      -2.260538      4.032159      6.412758
  C      -3.265910      4.593650      5.451030
  C      -1.360295      1.900420      7.156911
  C      -0.408850      1.713848      5.994314
  N      -1.097014      1.021818      4.904646
  H      -2.956446      5.616413      5.156835
  H      -4.232745      4.726998      5.976505
  H      -1.254416      4.106856      5.983772
  H      -2.271172      4.567567      7.380115
  H       0.485285      1.154659      6.320277
  H      -0.038989      2.693006      5.646487
  H      -1.681254      0.919439      7.535080
  H      -0.944737      2.484302      7.998918
  H      -5.416348      1.026015      7.481872
  H      -3.853348      0.213751      7.658785
  H      -4.472380      3.173107      7.208716
  H      -3.486544      2.452086      8.507455
  C      -4.295501      4.464948      3.354140
  C      -5.734014      4.750278      3.857961
  C      -6.537456      3.582939      4.421834
  O      -7.108674      2.776706      3.348120
  C      -8.433594      2.783521      3.172385
  N      -9.235331      3.481668      3.956685
  C     -10.564282      3.449540      3.677135
  N     -11.170549      2.836515      2.682753
  C     -10.348571      2.127541      1.843437
  C     -10.877844      1.481597      0.703447
  C     -10.017333      0.801994     -0.133458
  C      -8.644169      0.745609      0.187289
  N      -8.110174      1.322484      1.254941
  C      -8.943883      2.023495      2.058217
  C      -0.675672     -0.390178      4.868562
  C      -0.981283     -1.061774      3.549014
  C      -2.412317     -1.556280      3.464222
  O      -2.860323     -1.462755      2.106861
  C      -3.426060     -0.312811      1.721269
  N      -3.654565      0.724451      2.562465
  C      -4.508834      1.667673      2.048309
  N      -4.885363      1.861318      0.814301
  C      -4.475474      0.917361     -0.095461
  C      -4.788446      1.038021     -1.458864
  C      -4.425248      0.004367     -2.318420
  C      -3.772898     -1.120228     -1.789243
  N      -3.460585     -1.274425     -0.500325
  C      -3.794808     -0.256322      0.336643
  C      -5.423876     -0.073557      5.218806
  C      -5.412656     -1.448933      5.892695
  C      -6.622555     -2.286199      5.525323
  O      -6.526799     -2.655139      4.121927
  C      -7.548926     -2.393128      3.301898
  N      -8.696648     -1.920705      3.752024
  C      -9.699873     -1.772350      2.847390
  N      -9.682949     -2.058941      1.562214
  C      -8.481340     -2.501493      1.074392
  C      -8.323893     -2.782985     -0.302244
  C      -7.082861     -3.173193     -0.761178
  C      -6.010408     -3.291347      0.151712
  N      -6.123886     -3.063093      1.454294
  C      -7.339620     -2.673582      1.905671
  H      -3.835178      5.458409      3.175820
  H      -4.313252      3.982271      2.375776
  H      -5.694275      5.518314      4.645917
  H      -6.303422      5.204638      3.031924
  H      -7.353805      3.942652      5.057081
  H      -5.893529      2.890810      4.987132
  H     -11.195453      4.021947      4.364349
  H     -11.950139      1.544333      0.513665
  H     -10.385991      0.295789     -1.027042
  H      -7.953418      0.198093     -0.461728
  H       0.421663     -0.407560      5.002361
  H      -1.083513     -0.989994      5.713934
  H      -0.282956     -1.892040      3.368658
  H      -0.815264     -0.323054      2.750789
  H      -3.072690     -0.968184      4.115855
  H      -2.521199     -2.615044      3.732992
  H      -4.953542      2.302482      2.803572
  H      -5.317760      1.928308     -1.801482
  H      -4.646031      0.052643     -3.385704
  H      -3.489109     -1.945214     -2.450624
  H      -5.338319     -0.196641      4.132199
  H      -6.406305      0.406468      5.412534
  H      -4.494753     -1.991557      5.616462
  H      -5.403118     -1.340128      6.988601
  H      -7.567105     -1.752966      5.691893
  H      -6.634655     -3.231190      6.087075
  H     -10.634178     -1.373032      3.252175
  H      -9.183192     -2.668749     -0.964995
  H      -6.913708     -3.384746     -1.817905
  H      -5.015284     -3.564396     -0.206545
95
Coordinates from ORCA-job orca E -6422.341547446803
  N      -3.388375      3.735241      4.264849
  Mo     -2.995832      1.734989      4.581094
  N      -4.348997      0.806921      5.642685
  C      -4.396042      1.027926      7.094678
  C      -3.782769      2.376088      7.425675
  N      -2.564038      2.589710      6.603800
  C      -2.264449      4.029221      6.424465
  C      -3.251358      4.596362      5.446898
  C      -1.384060      1.892032      7.177902
  C      -0.415729      1.705643      6.029529
  N      -1.090275      1.024015      4.923779
  H      -2.930411      5.615649      5.153338
  H      -4.224085      4.739643      5.959095
  H      -1.251472      4.100739      6.011386
  H      -2.286852      4.563883      7.391908
  H       0.469852      1.139424      6.365300
  H      -0.033342      2.684811      5.694798
  H      -1.714066      0.911399      7.549262
  H      -0.977842      2.472110      8.027116
  H      -5.444045      1.030304      7.448768
  H      -3.884088      0.216442      7.645308
  H      -4.493030      3.175783      7.181138
  H      -3.531521      2.455233      8.498260
  C      -4.264003      4.472643      3.342929
  C      -5.709272      4.754909      3.831723
  C      -6.513274      3.591169      4.402635
  O      -7.096647      2.783784      3.336184
  C      -8.423237      2.792427      3.172395
  N      -9.215729      3.499066      3.958293
  C     -10.546974      3.470685      3.689257
  N     -11.163235      2.855109      2.702756
  C     -10.351379      2.134567      1.863497
  C     -10.893691      1.479347      0.734884
  C     -10.044327      0.783044     -0.099693
  C      -8.669572      0.719588      0.212924
  N      -8.123271      1.305474      1.269549
  C      -8.945781      2.023783      2.069419
  C      -0.630947     -0.374013      4.861447
  C      -0.950041     -1.044302      3.546058
  C      -2.383707     -1.533960      3.475900
  O      -2.847485     -1.441082      2.124720
  C      -3.411726     -0.289667      1.738187
  N      -3.635181      0.754237      2.577232
  C      -4.498144      1.690288      2.056104
  N      -4.875016      1.878064      0.823204
  C      -4.461546      0.933245     -0.085455
  C      -4.771873      1.049762     -1.448173
  C      -4.406073      0.013117     -2.304269
  C      -3.755168     -1.108929     -1.768820
  N      -3.444654     -1.259141     -0.478955
  C      -3.779918     -0.237378      0.354249
  C      -5.424588     -0.080480      5.193854
  C      -5.418900     -1.453135      5.873465
  C      -6.629377     -2.287322      5.502464
  O      -6.534195     -2.655111      4.098361
  C      -7.565602     -2.408423      3.285248
  N      -8.716108     -1.951128      3.743580
  C      -9.729251     -1.818434      2.847663
  N      -9.720193     -2.110496      1.563634
  C      -8.516968     -2.538707      1.067040
  C      -8.368967     -2.824476     -0.309668
  C      -7.126968     -3.198174     -0.779207
  C      -6.043444     -3.294703      0.123382
  N      -6.147495     -3.061696      1.425627
  C      -7.364458     -2.689682      1.887758
  H      -3.803690      5.469156      3.181936
  H      -4.269222      4.002443      2.357920
  H      -5.678880      5.531273      4.611883
  H      -6.273054      5.199237      2.996397
  H      -7.323373      3.956768      5.042651
  H      -5.869121      2.897373      4.965623
  H     -11.170376      4.049438      4.378271
  H     -11.967013      1.547160      0.552703
  H     -10.422568      0.267657     -0.984009
  H      -7.989909      0.155568     -0.433509
  H       0.470088     -0.362743      4.966051
  H      -1.000192     -0.988619      5.713797
  H      -0.255619     -1.877049      3.361600
  H      -0.788179     -0.307518      2.744939
  H      -3.035996     -0.945805      4.136444
  H      -2.491700     -2.592587      3.746255
  H      -4.943881      2.326662      2.809480
  H      -5.302169      1.937980     -1.794686
  H      -4.624273      0.057829     -3.372165
  H      -3.470330     -1.936754     -2.426373
  H      -5.330573     -0.209113      4.108897
  H      -6.408351      0.400547      5.377296
  H      -4.499848     -1.999136      5.607560
  H      -5.417492     -1.342168      6.969055
  H      -7.572585     -1.751603      5.668481
  H      -6.645740     -3.232505      6.063904
  H     -10.664323     -1.427377      3.259218
  H      -9.236678     -2.725863     -0.963926
  H      -6.965403     -3.413142     -1.836466
  H      -5.047722     -3.554529     -0.243669
95
Coordinates from ORCA-job orca E -6422.342343103802
  N      -3.372857      3.741396      4.270284
  Mo     -2.989973      1.737844      4.582330
  N      -4.356679      0.808134      5.625959
  C      -4.419825      1.027639      7.077462
  C      -3.812709      2.376135      7.417490
  N      -2.580900      2.590530      6.617598
  C      -2.276233      4.029904      6.446087
  C      -3.244565      4.602677      5.452627
  C      -1.410675      1.888359      7.204764
  C      -0.424709      1.706929      6.070886
  N      -1.083134      1.036222      4.947384
  H      -2.912403      5.618782      5.160969
  H      -4.223488      4.754707      5.950719
  H      -1.256133      4.101470      6.050791
  H      -2.313128      4.561627      7.414533
  H       0.453088      1.135145      6.416071
  H      -0.032190      2.687761      5.752017
  H      -1.746837      0.906601      7.567532
  H      -1.015421      2.464390      8.061910
  H      -5.471918      1.028079      7.419120
  H      -3.913101      0.216225      7.632764
  H      -4.519130      3.175181      7.160030
  H      -3.581584      2.455548      8.494782
  C      -4.237077      4.482934      3.339336
  C      -5.689678      4.762002      3.812838
  C      -6.492995      3.602755      4.395076
  O      -7.088179      2.790105      3.339222
  C      -8.416120      2.806425      3.183426
  N      -9.198022      3.525806      3.968463
  C     -10.530867      3.506535      3.707427
  N     -11.157561      2.889837      2.728412
  C     -10.357372      2.153324      1.891963
  C     -10.913550      1.489208      0.775421
  C     -10.076928      0.770588     -0.053383
  C      -8.701596      0.695056      0.253462
  N      -8.142081      1.290317      1.298238
  C      -8.951781      2.030418      2.091834
  C      -0.574455     -0.341734      4.851097
  C      -0.902415     -1.010796      3.538638
  C      -2.332002     -1.514981      3.487181
  O      -2.814590     -1.433788      2.142804
  C      -3.384463     -0.286725      1.749459
  N      -3.607669      0.766184      2.581129
  C      -4.484901      1.688149      2.050584
  N      -4.866687      1.860403      0.818660
  C      -4.446141      0.912580     -0.084756
  C      -4.758117      1.015799     -1.446771
  C      -4.384355     -0.025259     -2.294848
  C      -3.725308     -1.137439     -1.749064
  N      -3.412786     -1.274946     -0.458516
  C      -3.754587     -0.247923      0.366689
  C      -5.425107     -0.084784      5.168346
  C      -5.424656     -1.457703      5.847178
  C      -6.634347     -2.287810      5.465571
  O      -6.538327     -2.646150      4.058687
  C      -7.580960     -2.414951      3.255123
  N      -8.733181     -1.975297      3.726009
  C      -9.758332     -1.856502      2.842271
  N      -9.760533     -2.150823      1.558833
  C      -8.557220     -2.562751      1.048903
  C      -8.422984     -2.850202     -0.328660
  C      -7.181786     -3.206193     -0.813621
  C      -6.084966     -3.281979      0.074765
  N      -6.175377     -3.046517      1.377420
  C      -7.391796     -2.693464      1.855174
  H      -3.778142      5.482620      3.194091
  H      -4.229703      4.022878      2.349246
  H      -5.668864      5.548859      4.582688
  H      -6.248830      5.193118      2.967617
  H      -7.297190      3.975404      5.038578
  H      -5.847904      2.909873      4.957963
  H     -11.145393      4.095039      4.396153
  H     -11.987174      1.566221      0.598951
  H     -10.465491      0.245530     -0.927433
  H      -8.034360      0.110905     -0.387976
  H       0.528296     -0.292143      4.926324
  H      -0.898051     -0.976437      5.707124
  H      -0.201941     -1.836636      3.345949
  H      -0.756896     -0.272116      2.735894
  H      -2.982628     -0.933371      4.156078
  H      -2.424414     -2.573922      3.762608
  H      -4.932918      2.328145      2.799449
  H      -5.296177      1.896476     -1.800477
  H      -4.602735      0.008990     -3.362984
  H      -3.434752     -1.969150     -2.399287
  H      -5.323508     -0.213722      4.084318
  H      -6.409873      0.396372      5.344669
  H      -4.503155     -2.004504      5.591318
  H      -5.434261     -1.349868      6.942981
  H      -7.576661     -1.751069      5.633062
  H      -6.655255     -3.236487      6.021042
  H     -10.692943     -1.475235      3.264287
  H      -9.300850     -2.766280     -0.971265
  H      -7.031051     -3.422712     -1.872154
  H      -5.090204     -3.527749     -0.304972
95
Coordinates from ORCA-job orca E -6422.343169760339
  N      -3.357365      3.743805      4.274070
  Mo     -2.983127      1.737873      4.584222
  N      -4.362934      0.807829      5.611555
  C      -4.439805      1.026400      7.062471
  C      -3.838884      2.375743      7.409536
  N      -2.595683      2.590808      6.629372
  C      -2.287247      4.030008      6.464401
  C      -3.237470      4.606961      5.455312
  C      -1.434146      1.885853      7.228763
  C      -0.431693      1.707890      6.109079
  N      -1.075050      1.046760      4.969732
  H      -2.893778      5.619282      5.164208
  H      -4.222106      4.768666      5.939358
  H      -1.260431      4.102021      6.086771
  H      -2.338952      4.559597      7.433201
  H       0.437907      1.130397      6.464141
  H      -0.029050      2.689590      5.804554
  H      -1.775295      0.903296      7.584639
  H      -1.049125      2.459273      8.092388
  H      -5.495198      1.024654      7.393809
  H      -3.936946      0.215491      7.621883
  H      -4.542110      3.173562      7.139549
  H      -3.626379      2.456706      8.490758
  C      -4.209484      4.487902      3.333087
  C      -5.668830      4.765228      3.791293
  C      -6.471648      3.610495      4.383865
  O      -7.078866      2.795282      3.337035
  C      -8.408049      2.816018      3.191127
  N      -9.181012      3.542248      3.978764
  C     -10.515625      3.528646      3.726693
  N     -11.151621      2.912179      2.753603
  C     -10.361276      2.165911      1.916549
  C     -10.929533      1.495822      0.809639
  C     -10.103484      0.762972     -0.017444
  C      -8.726749      0.680329      0.281664
  N      -8.155877      1.281766      1.316827
  C      -8.955167      2.035605      2.108399
  C      -0.516666     -0.307953      4.840902
  C      -0.855269     -0.976318      3.532163
  C      -2.280965     -1.493805      3.502664
  O      -2.784532     -1.425024      2.166212
  C      -3.358594     -0.281815      1.765802
  N      -3.582032      0.779570      2.590184
  C      -4.471063      1.689217      2.050255
  N      -4.857583      1.846029      0.819189
  C      -4.430818      0.894705     -0.078655
  C      -4.744065      0.985083     -1.440135
  C      -4.362128     -0.059833     -2.280448
  C      -3.694769     -1.162178     -1.724826
  N      -3.381033     -1.287626     -0.433587
  C      -3.730060     -0.256000      0.384018
  C      -5.427048     -0.087252      5.146218
  C      -5.431977     -1.461965      5.821209
  C      -6.642083     -2.286763      5.430393
  O      -6.547835     -2.632472      4.019883
  C      -7.603203     -2.420899      3.227707
  N      -8.758111     -2.003429      3.711903
  C      -9.795458     -1.901434      2.840587
  N      -9.807950     -2.196463      1.557356
  C      -8.603676     -2.587903      1.033613
  C      -8.481889     -2.875102     -0.345053
  C      -7.240735     -3.208610     -0.845633
  C      -6.131179     -3.261214      0.028602
  N      -6.209053     -3.024959      1.331698
  C      -7.425604     -2.695329      1.825221
  H      -3.751859      5.489895      3.199659
  H      -4.191042      4.034506      2.339971
  H      -5.657033      5.562078      4.550963
  H      -6.223141      5.183620      2.936621
  H      -7.269365      3.988684      5.032276
  H      -5.825087      2.917251      4.944348
  H     -11.122657      4.122105      4.417852
  H     -12.003853      1.578502      0.640037
  H     -10.500993      0.231207     -0.883336
  H      -8.069590      0.083197     -0.358188
  H       0.585563     -0.218519      4.886230
  H      -0.793033     -0.960817      5.699711
  H      -0.149608     -1.795517      3.329919
  H      -0.727669     -0.235975      2.727674
  H      -2.927753     -0.917220      4.180580
  H      -2.357960     -2.552513      3.784167
  H      -4.920500      2.334000      2.794336
  H      -5.289433      1.858448     -1.800797
  H      -4.580277     -0.035550     -3.348838
  H      -3.397871     -1.997138     -2.368169
  H      -5.321309     -0.214025      4.062513
  H      -6.411768      0.394793      5.319537
  H      -4.509104     -2.009841      5.572335
  H      -5.450303     -1.358862      6.917382
  H      -7.583080     -1.749346      5.602958
  H      -6.666215     -3.240192      5.977701
  H     -10.730762     -1.534016      3.273606
  H      -9.369501     -2.807815     -0.976075
  H      -7.099806     -3.424731     -1.905620
  H      -5.136906     -3.489317     -0.363696
95
Coordinates from ORCA-job orca E -6422.344020385428
  N      -3.344045      3.745296      4.278895
  Mo     -2.977457      1.737903      4.587769
  N      -4.370350      0.807621      5.598687
  C      -4.459376      1.024390      7.049007
  C      -3.864903      2.374816      7.402819
  N      -2.611382      2.591064      6.641327
  C      -2.300105      4.030241      6.482866
  C      -3.232532      4.610908      5.458537
  C      -1.458059      1.883913      7.252247
  C      -0.439819      1.708828      6.146573
  N      -1.068506      1.057233      4.992058
  H      -2.877247      5.619226      5.167793
  H      -4.222464      4.782274      5.928582
  H      -1.266907      4.103329      6.123084
  H      -2.367068      4.557587      7.451808
  H       0.421073      1.125156      6.511545
  H      -0.026906      2.690932      5.856112
  H      -1.803657      0.900657      7.601716
  H      -1.082818      2.455077      8.121714
  H      -5.517448      1.019593      7.371568
  H      -3.959048      0.213984      7.611314
  H      -4.565322      3.171216      7.121198
  H      -3.670006      2.457321      8.487412
  C      -4.182583      4.490755      3.326377
  C      -5.648309      4.768541      3.768488
  C      -6.451041      3.620045      4.373934
  O      -7.069638      2.799741      3.338011
  C      -8.399912      2.825166      3.201560
  N      -9.163616      3.559705      3.990650
  C     -10.499826      3.551891      3.747604
  N     -11.145366      2.934147      2.781715
  C     -10.365241      2.176802      1.945185
  C     -10.945900      1.499069      0.849405
  C     -10.130796      0.750771      0.025151
  C      -8.752603      0.661841      0.315874
  N      -8.169999      1.271175      1.340012
  C      -8.958685      2.039414      2.128759
  C      -0.459730     -0.270791      4.829878
  C      -0.806688     -0.938465      3.523987
  C      -2.226145     -1.474414      3.516888
  O      -2.751024     -1.420872      2.188757
  C      -3.330441     -0.282670      1.780166
  N      -3.557286      0.786143      2.596954
  C      -4.457297      1.683170      2.047319
  N      -4.846900      1.824502      0.816611
  C      -4.411697      0.870436     -0.075084
  C      -4.724330      0.948245     -1.436549
  C      -4.331156     -0.099049     -2.269078
  C      -3.654195     -1.190575     -1.703576
  N      -3.341372     -1.304353     -0.411367
  C      -3.700931     -0.269654      0.398788
  C      -5.431225     -0.087666      5.125273
  C      -5.441509     -1.465047      5.794542
  C      -6.652433     -2.283447      5.393688
  O      -6.559646     -2.613794      3.979172
  C      -7.627987     -2.423508      3.199253
  N      -8.785515     -2.031191      3.697873
  C      -9.834872     -1.946380      2.839516
  N      -9.857493     -2.239789      1.556085
  C      -8.652390     -2.607971      1.017542
  C      -8.542954     -2.892917     -0.362511
  C      -7.302136     -3.201702     -0.879396
  C      -6.180415     -3.230854     -0.019682
  N      -6.245861     -2.995599      1.284023
  C      -7.462165     -2.691743      1.793976
  H      -3.725586      5.494186      3.201526
  H      -4.153982      4.040573      2.331916
  H      -5.645054      5.576918      4.515897
  H      -6.197445      5.172281      2.903613
  H      -7.242502      4.005229      5.025954
  H      -5.803210      2.927797      4.933916
  H     -11.099067      4.151778      4.439998
  H     -12.020882      1.587034      0.686969
  H     -10.537621      0.210949     -0.831294
  H      -8.105541      0.051455     -0.321688
  H       0.639471     -0.139783      4.848087
  H      -0.688988     -0.941082      5.688921
  H      -0.093294     -1.748114      3.310573
  H      -0.700418     -0.195210      2.718928
  H      -2.870718     -0.904596      4.203610
  H      -2.283574     -2.532736      3.804810
  H      -4.909461      2.332422      2.786061
  H      -5.277594      1.813612     -1.804367
  H      -4.547349     -0.084347     -3.337944
  H      -3.348089     -2.027405     -2.340255
  H      -5.322716     -0.210827      4.041617
  H      -6.415424      0.395540      5.297575
  H      -4.517550     -2.013730      5.551385
  H      -5.468189     -1.367948      6.891119
  H      -7.591922     -1.745320      5.572093
  H      -6.680178     -3.242317      5.931400
  H     -10.771049     -1.595613      3.284507
  H      -9.440015     -2.842803     -0.981572
  H      -7.170884     -3.415830     -1.941009
  H      -5.186893     -3.439769     -0.424775
95
Coordinates from ORCA-job orca E -6422.344911308470
  N      -3.331064      3.744963      4.282843
  Mo     -2.973108      1.736552      4.591742
  N      -4.379549      0.808051      5.587377
  C      -4.478652      1.023345      7.037138
  C      -3.889753      2.374843      7.396259
  N      -2.626832      2.591133      6.651855
  C      -2.312343      4.030060      6.499127
  C      -3.226855      4.614232      5.459810
  C      -1.481694      1.881869      7.273778
  C      -0.448715      1.707063      6.181960
  N      -1.064321      1.064747      5.013672
  H      -2.858992      5.617759      5.168458
  H      -4.221523      4.796526      5.915883
  H      -1.273067      4.103684      6.157126
  H      -2.394325      4.555677      7.467716
  H       0.402122      1.115834      6.557328
  H      -0.024016      2.688303      5.904390
  H      -1.832014      0.898559      7.618186
  H      -1.114984      2.451470      8.147960
  H      -5.538744      1.015595      7.352842
  H      -3.979869      0.213573      7.601672
  H      -4.587238      3.169879      7.103252
  H      -3.711241      2.459680      8.483650
  C      -4.153843      4.491294      3.317336
  C      -5.625246      4.772739      3.742741
  C      -6.429048      3.632490      4.362763
  O      -7.059149      2.806024      3.338972
  C      -8.390373      2.833899      3.212468
  N      -9.146350      3.574219      4.003697
  C     -10.484224      3.568696      3.770260
  N     -11.138164      2.947964      2.811963
  C     -10.366583      2.182142      1.975386
  C     -10.958058      1.495492      0.890894
  C     -10.151982      0.735213      0.068656
  C      -8.771756      0.644711      0.349783
  N      -8.178982      1.262979      1.362715
  C      -8.959166      2.042045      2.149594
  C      -0.408194     -0.234895      4.819744
  C      -0.763058     -0.901703      3.516210
  C      -2.176231     -1.455111      3.530842
  O      -2.721693     -1.416867      2.211293
  C      -3.304380     -0.282941      1.794197
  N      -3.535481      0.792302      2.603973
  C      -4.444966      1.677793      2.044958
  N      -4.836934      1.804425      0.814449
  C      -4.392929      0.848198     -0.071328
  C      -4.704350      0.914342     -1.432907
  C      -4.299507     -0.134436     -2.258208
  C      -3.612953     -1.215328     -1.683537
  N      -3.301808     -1.318382     -0.390379
  C      -3.672491     -0.281489      0.412905
  C      -5.437808     -0.086554      5.106669
  C      -5.452463     -1.467310      5.768801
  C      -6.664178     -2.279148      5.357952
  O      -6.572834     -2.591393      3.939099
  C      -7.654180     -2.425678      3.172070
  N      -8.814694     -2.062225      3.685355
  C      -9.875441     -1.996227      2.839729
  N      -9.907064     -2.286174      1.555705
  C      -8.700805     -2.627822      1.002391
  C      -8.602472     -2.908657     -0.379267
  C      -7.361837     -3.189535     -0.912148
  C      -6.229091     -3.194138     -0.066414
  N      -6.283247     -2.961351      1.237967
  C      -7.499390     -2.686277      1.763978
  H      -3.695830      5.494947      3.197913
  H      -4.116287      4.041098      2.323077
  H      -5.629523      5.593654      4.476277
  H      -6.168498      5.160842      2.867183
  H      -7.213890      4.025964      5.017854
  H      -5.780314      2.941550      4.923017
  H     -11.076958      4.173158      4.464262
  H     -12.034034      1.585291      0.736341
  H     -10.566820      0.186685     -0.778288
  H      -8.132909      0.024381     -0.286342
  H       0.686067     -0.064215      4.813950
  H      -0.593664     -0.920000      5.677377
  H      -0.042680     -1.702045      3.291368
  H      -0.677754     -0.155507      2.711259
  H      -2.818512     -0.891193      4.225622
  H      -2.214645     -2.512647      3.825091
  H      -4.899925      2.331434      2.778366
  H      -5.265337      1.771839     -1.807387
  H      -4.513294     -0.128539     -3.327554
  H      -3.297087     -2.053225     -2.314129
  H      -5.327549     -0.205231      4.022872
  H      -6.421420      0.397431      5.279651
  H      -4.527399     -2.016152      5.529984
  H      -5.486821     -1.377063      6.865792
  H      -7.602273     -1.740978      5.543509
  H      -6.694994     -3.244119      5.884670
  H     -10.813070     -1.665234      3.296849
  H      -9.508226     -2.876865     -0.986706
  H      -7.239286     -3.400075     -1.975502
  H      -5.236272     -3.381888     -0.483759
95
Coordinates from ORCA-job orca E -6422.345823360558
  N      -3.319231      3.743173      4.286561
  Mo     -2.969443      1.734398      4.596797
  N      -4.389276      0.808589      5.578044
  C      -4.497017      1.022634      7.027216
  C      -3.913245      2.375281      7.390609
  N      -2.641920      2.591281      6.661743
  C      -2.324655      4.029948      6.513941
  C      -3.221823      4.616988      5.460113
  C      -1.504433      1.880453      7.293986
  C      -0.457728      1.704785      6.215509
  N      -1.061140      1.071138      5.034636
  H      -2.841352      5.615348      5.167560
  H      -4.220699      4.810422      5.902494
  H      -1.279762      4.104084      6.189278
  H      -2.421336      4.554224      7.481765
  H       0.382471      1.105488      6.601262
  H      -0.020953      2.684482      5.949943
  H      -1.859037      0.897294      7.634201
  H      -1.145470      2.449034      8.172086
  H      -5.558667      1.011863      7.337417
  H      -3.999023      0.213654      7.593536
  H      -4.607911      3.168889      7.086785
  H      -3.749790      2.462943      8.480271
  C      -4.124728      4.489470      3.306845
  C      -5.601472      4.776664      3.714719
  C      -6.407496      3.646642      4.350984
  O      -7.048477      2.812288      3.340674
  C      -8.380556      2.841672      3.224556
  N      -9.128950      3.587230      4.018180
  C     -10.468562      3.582515      3.795380
  N     -11.130999      2.957497      2.845759
  C     -10.367797      2.183980      2.008776
  C     -10.970082      1.487656      0.936369
  C     -10.172788      0.716710      0.115510
  C      -8.790137      0.626716      0.385472
  N      -8.187173      1.254701      1.386377
  C      -8.959259      2.043178      2.172145
  C      -0.359883     -0.198257      4.809742
  C      -0.721860     -0.864428      3.508159
  C      -2.127193     -1.437838      3.544669
  O      -2.693133     -1.416282      2.234156
  C      -3.278966     -0.286900      1.808091
  N      -3.515544      0.794149      2.610832
  C      -4.433764      1.668199      2.042498
  N      -4.827367      1.780308      0.811978
  C      -4.373914      0.822228     -0.067642
  C      -4.683462      0.876831     -1.429528
  C      -4.266312     -0.172931     -2.247563
  C      -3.570072     -1.242972     -1.663822
  N      -3.261161     -1.335365     -0.369708
  C      -3.643716     -0.296780      0.426684
  C      -5.445893     -0.083767      5.090197
  C      -5.465677     -1.468401      5.744075
  C      -6.678465     -2.272492      5.322116
  O      -6.587739     -2.564298      3.898778
  C      -7.681183     -2.425167      3.144293
  N      -8.845007     -2.094413      3.671984
  C      -9.915997     -2.048343      2.838343
  N      -9.955052     -2.332611      1.553263
  C      -8.747244     -2.643992      0.985614
  C      -8.658271     -2.918038     -0.398003
  C      -7.417547     -3.166806     -0.946268
  C      -6.275317     -3.145775     -0.113531
  N      -6.319853     -2.918135      1.191839
  C      -7.536012     -2.675603      1.733219
  H      -3.664608      5.492481      3.190140
  H      -4.078872      4.036450      2.314107
  H      -5.612647      5.611127      4.432643
  H      -6.138266      5.147757      2.828000
  H      -7.186028      4.050000      5.007629
  H      -5.758632      2.957821      4.913377
  H     -11.054864      4.191342      4.490999
  H     -12.047253      1.577799      0.790762
  H     -10.595639      0.159090     -0.721381
  H      -8.159081     -0.002267     -0.249774
  H       0.727641      0.011260      4.782583
  H      -0.503467     -0.896620      5.664400
  H       0.006423     -1.653934      3.270853
  H      -0.659495     -0.114909      2.704137
  H      -2.768124     -0.880542      4.247009
  H      -2.144550     -2.494255      3.845123
  H      -4.892000      2.326086      2.770319
  H      -5.252170      1.726250     -1.810669
  H      -4.477265     -0.175714     -3.317393
  H      -3.243822     -2.081459     -2.288409
  H      -5.334202     -0.197317      4.006179
  H      -6.428549      0.401486      5.264660
  H      -4.539812     -2.017576      5.509044
  H      -5.507841     -1.385721      6.841437
  H      -7.614956     -1.734094      5.515092
  H      -6.713192     -3.244059      5.836524
  H     -10.855591     -1.740176      3.307362
  H      -9.571671     -2.905760     -0.994524
  H      -7.302290     -3.371125     -2.011622
  H      -5.283037     -3.308829     -0.542601
95
Coordinates from ORCA-job orca E -6422.346756709027
  N      -3.308480      3.739255      4.289116
  Mo     -2.966903      1.730573      4.602227
  N      -4.399847      0.808811      5.570614
  C      -4.514617      1.022254      7.019182
  C      -3.935001      2.375988      7.385482
  N      -2.656319      2.590957      6.670228
  C      -2.336325      4.029240      6.526092
  C      -3.216939      4.618518      5.458465
  C      -1.525855      1.879023      7.311986
  C      -0.466720      1.701360      6.246042
  N      -1.059152      1.075723      5.054004
  H      -2.823835      5.611292      5.163980
  H      -4.219384      4.823456      5.887689
  H      -1.286391      4.103425      6.217759
  H      -2.446726      4.552862      7.492681
  H       0.362483      1.093570      6.641801
  H      -0.017685      2.678849      5.991404
  H      -1.884341      0.896242      7.649036
  H      -1.173644      2.447146      8.193156
  H      -5.577416      1.008967      7.325189
  H      -4.017063      0.214146      7.587130
  H      -4.626855      3.168262      7.071501
  H      -3.784921      2.467042      8.476899
  C      -4.095685      4.484756      3.294601
  C      -5.577200      4.779509      3.684638
  C      -6.386604      3.661355      4.337859
  O      -7.038575      2.818862      3.341611
  C      -8.371466      2.848781      3.236721
  N      -9.112585      3.598311      4.033538
  C     -10.454056      3.592706      3.822526
  N     -11.124990      2.962499      2.882324
  C     -10.369784      2.182820      2.043990
  C     -10.982598      1.476679      0.983890
  C     -10.193504      0.697403      0.163018
  C      -8.808054      0.610203      0.420222
  N      -8.195214      1.247943      1.408865
  C      -8.959847      2.043560      2.194912
  C      -0.315268     -0.161929      4.798997
  C      -0.683714     -0.827861      3.499244
  C      -2.079847     -1.422755      3.557749
  O      -2.666150     -1.418091      2.256753
  C      -3.254521     -0.292944      1.822027
  N      -3.497296      0.792952      2.618441
  C      -4.423119      1.656367      2.041101
  N      -4.817231      1.755183      0.810319
  C      -4.353715      0.796083     -0.063520
  C      -4.659797      0.840676     -1.426028
  C      -4.229422     -0.208902     -2.237513
  C      -3.524211     -1.268666     -1.645295
  N      -3.219047     -1.351868     -0.350033
  C      -3.614438     -0.312714      0.440168
  C      -5.456172     -0.079818      5.076423
  C      -5.481718     -1.468351      5.721843
  C      -6.696071     -2.263716      5.288781
  O      -6.605359     -2.534284      3.861173
  C      -7.709447     -2.423379      3.118283
  N      -8.876653     -2.127754      3.659239
  C      -9.956332     -2.102619      2.836229
  N     -10.000983     -2.379927      1.549796
  C      -8.791359     -2.658582      0.969111
  C      -8.709614     -2.924083     -0.416620
  C      -7.468648     -3.138029     -0.978744
  C      -6.318895     -3.090791     -0.157325
  N      -6.355874     -2.869873      1.149156
  C      -7.572119     -2.662177      1.704303
  H      -3.632378      5.486326      3.178343
  H      -4.042335      4.026718      2.304437
  H      -5.594338      5.627874      4.385882
  H      -6.107108      5.132991      2.786763
  H      -7.158644      4.075777      4.995284
  H      -5.738330      2.974622      4.903195
  H     -11.034121      4.205069      4.520247
  H     -12.061168      1.565540      0.848306
  H     -10.624044      0.131001     -0.663934
  H      -8.184107     -0.025306     -0.215340
  H       0.763852      0.085752      4.752284
  H      -0.418007     -0.872179      5.649478
  H       0.052924     -1.605433      3.248748
  H      -0.645732     -0.074985      2.696823
  H      -2.719641     -0.872614      4.267618
  H      -2.075005     -2.477765      3.863777
  H      -4.885255      2.317845      2.763486
  H      -5.235648      1.682396     -1.813440
  H      -4.436347     -0.219119     -3.308005
  H      -3.186852     -2.106809     -2.264520
  H      -5.343851     -0.188249      3.992108
  H      -6.437383      0.407458      5.253148
  H      -4.555546     -2.018349      5.489900
  H      -5.531236     -1.393229      6.819506
  H      -7.630651     -1.724575      5.489042
  H      -6.735602     -3.241796      5.790560
  H     -10.898314     -1.819523      3.316231
  H      -9.629274     -2.932171     -1.003460
  H      -7.359075     -3.334585     -2.046133
  H      -5.327053     -3.227152     -0.596797
95
Coordinates from ORCA-job orca E -6422.343360460455
  N      -3.304684      3.697646      4.278432
  Mo     -3.005399      1.687797      4.621962
  N      -4.460962      0.808237      5.603662
  C      -4.562041      1.042921      7.050643
  C      -3.951239      2.388984      7.396533
  N      -2.671116      2.566981      6.671094
  C      -2.323870      3.996792      6.510665
  C      -3.191561      4.594074      5.433868
  C      -1.552115      1.837453      7.312206
  C      -0.496559      1.630831      6.246953
  N      -1.105610      1.015845      5.056468
  H      -2.767993      5.569475      5.124293
  H      -4.189062      4.833291      5.857337
  H      -1.271822      4.047880      6.204107
  H      -2.426111      4.532587      7.471717
  H       0.314984      1.002464      6.648492
  H      -0.022468      2.596298      5.990125
  H      -1.927794      0.863480      7.656019
  H      -1.183594      2.403300      8.188246
  H      -5.622226      1.053627      7.366741
  H      -4.074658      0.232617      7.625006
  H      -4.628827      3.189726      7.071822
  H      -3.795730      2.495242      8.485988
  C      -4.060538      4.440500      3.259696
  C      -5.530059      4.794664      3.646624
  C      -6.351375      3.723902      4.356567
  O      -7.011687      2.845114      3.400738
  C      -8.342871      2.856046      3.298678
  N      -9.100074      3.599683      4.085229
  C     -10.442322      3.553369      3.877718
  N     -11.099726      2.882813      2.954169
  C     -10.325019      2.108827      2.128662
  C     -10.917537      1.357930      1.086629
  C     -10.105223      0.588317      0.280511
  C      -8.714450      0.557063      0.532059
  N      -8.122539      1.236796      1.502043
  C      -8.911911      2.019105      2.274211
  C      -0.354520     -0.201994      4.753188
  C      -0.747073     -0.828185      3.437691
  C      -2.161139     -1.384488      3.493925
  O      -2.758557     -1.342172      2.196563
  C      -3.275138     -0.186029      1.749611
  N      -3.459096      0.918774      2.534960
  C      -4.318812      1.839247      1.938127
  N      -4.696027      1.947827      0.702170
  C      -4.284935      0.952744     -0.157337
  C      -4.573328      1.004223     -1.524089
  C      -4.197302     -0.074283     -2.323155
  C      -3.560976     -1.169401     -1.715170
  N      -3.275880     -1.260235     -0.416412
  C      -3.618701     -0.193810      0.362588
  C      -5.540277     -0.055634      5.120425
  C      -5.598196     -1.438091      5.780471
  C      -6.816111     -2.223253      5.339697
  O      -6.689035     -2.515685      3.919328
  C      -7.770684     -2.440129      3.142150
  N      -8.959213     -2.138295      3.632450
  C     -10.007132     -2.136830      2.768298
  N     -10.002469     -2.444267      1.487347
  C      -8.771028     -2.734941      0.960115
  C      -8.635188     -3.034781     -0.415292
  C      -7.373410     -3.261096     -0.923332
  C      -6.256042     -3.192872     -0.058453
  N      -6.343597     -2.936972      1.239013
  C      -7.580808     -2.716482      1.740935
  H      -3.566065      5.420991      3.105467
  H      -4.027173      3.941611      2.285832
  H      -5.521080      5.671501      4.311902
  H      -6.059628      5.120606      2.738096
  H      -7.112941      4.173849      5.002479
  H      -5.705474      3.054356      4.944179
  H     -11.037562      4.162885      4.565306
  H     -11.999230      1.406607      0.953986
  H     -10.518386     -0.011535     -0.531163
  H      -8.066794     -0.066199     -0.090697
  H       0.725612      0.042763      4.709288
  H      -0.460944     -0.938742      5.579662
  H      -0.032000     -1.616561      3.160334
  H      -0.700902     -0.055476      2.654753
  H      -2.779678     -0.826749      4.217335
  H      -2.182912     -2.444502      3.781785
  H      -4.738132      2.545613      2.645647
  H      -5.093272      1.876131     -1.924049
  H      -4.392678     -0.080471     -3.395947
  H      -3.266099     -2.030290     -2.325265
  H      -5.432520     -0.177172      4.036837
  H      -6.510899      0.455118      5.293459
  H      -4.677063     -2.004475      5.568453
  H      -5.665085     -1.346986      6.876233
  H      -7.747037     -1.667969      5.511395
  H      -6.880490     -3.193015      5.855747
  H     -10.968142     -1.847397      3.205956
  H      -9.531658     -3.058812     -1.036899
  H      -7.222569     -3.484684     -1.980487
  H      -5.248121     -3.345543     -0.453375
95
Coordinates from ORCA-job orca E -6422.338714799344
  N      -3.237020      3.705477      4.251624
  Mo     -2.963166      1.689227      4.601410
  N      -4.447689      0.819081      5.558755
  C      -4.557100      1.051121      7.007175
  C      -3.934869      2.390950      7.363903
  N      -2.645946      2.562028      6.648556
  C      -2.292042      3.990302      6.500454
  C      -3.137519      4.600826      5.410709
  C      -1.531386      1.827875      7.288605
  C      -0.462846      1.630562      6.231876
  N      -1.068459      1.020958      5.035090
  H      -2.690985      5.569166      5.111776
  H      -4.140991      4.852782      5.813089
  H      -1.234441      4.040008      6.212371
  H      -2.408355      4.520782      7.463227
  H       0.341381      0.997377      6.641443
  H       0.015627      2.597277      5.985898
  H      -1.907302      0.849902      7.620678
  H      -1.166306      2.386339      8.171012
  H      -5.619139      1.069921      7.318660
  H      -4.079554      0.234568      7.582117
  H      -4.604790      3.195488      7.030843
  H      -3.791336      2.497637      8.455382
  C      -3.950599      4.455318      3.206879
  C      -5.421045      4.838054      3.564169
  C      -6.255375      3.787216      4.282404
  O      -6.906354      2.892569      3.336238
  C      -8.233932      2.892365      3.218818
  N      -9.007151      3.627273      3.997174
  C     -10.348238      3.555298      3.783719
  N     -10.990930      2.858982      2.866929
  C     -10.198278      2.090871      2.053750
  C     -10.772690      1.305323      1.025278
  C      -9.943154      0.539146      0.236922
  C      -8.549509      0.548268      0.487741
  N      -7.975660      1.261751      1.441625
  C      -8.784072      2.036932      2.199645
  C      -0.283762     -0.160809      4.701403
  C      -0.741493     -0.805887      3.414302
  C      -2.131510     -1.404939      3.593413
  O      -2.865017     -1.372255      2.365964
  C      -3.474549     -0.233174      1.999416
  N      -3.642922      0.832830      2.838511
  C      -4.599443      1.728562      2.355465
  N      -5.101265      1.848601      1.165014
  C      -4.724122      0.901592      0.236953
  C      -5.147950      0.976300     -1.093423
  C      -4.795509     -0.053913     -1.962031
  C      -4.043064     -1.129062     -1.456124
  N      -3.626997     -1.241482     -0.195883
  C      -3.948557     -0.219499      0.650105
  C      -5.533608     -0.021823      5.055299
  C      -5.619793     -1.412299      5.701392
  C      -6.835755     -2.186629      5.237639
  O      -6.667239     -2.474889      3.820732
  C      -7.717910     -2.418066      3.003659
  N      -8.928469     -2.107163      3.433359
  C      -9.934254     -2.111764      2.519586
  N      -9.869796     -2.433668      1.242884
  C      -8.616056     -2.740524      0.779953
  C      -8.415506     -3.060981     -0.584213
  C      -7.133487     -3.311235     -1.025501
  C      -6.059019     -3.244944     -0.105592
  N      -6.206731     -2.962938      1.180601
  C      -7.464785     -2.719961      1.617193
  H      -3.438019      5.424434      3.047944
  H      -3.906085      3.938397      2.239102
  H      -5.410425      5.722757      4.218586
  H      -5.934881      5.156122      2.643711
  H      -7.019520      4.246552      4.918259
  H      -5.614075      3.124696      4.881729
  H     -10.957977      4.159861      4.463340
  H     -11.855667      1.324592      0.892779
  H     -10.340719     -0.089454     -0.560109
  H      -7.885251     -0.071791     -0.120160
  H       0.787450      0.111904      4.615627
  H      -0.344973     -0.899516      5.529697
  H      -0.026551     -1.573947      3.084796
  H      -0.781262     -0.033715      2.630065
  H      -2.693047     -0.871463      4.380487
  H      -2.088597     -2.466957      3.872322
  H      -4.971696      2.405230      3.119016
  H      -5.750832      1.828944     -1.410737
  H      -5.094893     -0.039523     -3.010646
  H      -3.763874     -1.953384     -2.122347
  H      -5.416961     -0.133145      3.970942
  H      -6.500950      0.499113      5.222926
  H      -4.700339     -1.986503      5.502595
  H      -5.709029     -1.326458      6.796295
  H      -7.766378     -1.625432      5.391120
  H      -6.919069     -3.157873      5.749583
  H     -10.915282     -1.816580      2.908361
  H      -9.281074     -3.083108     -1.248873
  H      -6.933829     -3.554973     -2.070358
  H      -5.035786     -3.427759     -0.444104
95
Coordinates from ORCA-job orca E -6422.331202046441
  N      -3.354739      3.806192      4.375459
  Mo     -2.978326      1.796613      4.657425
  N      -4.433170      0.825864      5.568162
  C      -4.560913      0.994168      7.023699
  C      -4.008578      2.346882      7.435293
  N      -2.727489      2.605283      6.734315
  C      -2.444050      4.052283      6.641777
  C      -3.312980      4.658317      5.569729
  C      -1.586727      1.906125      7.359658
  C      -0.504767      1.801350      6.308138
  N      -1.061443      1.199991      5.085189
  H      -2.913840      5.659220      5.314113
  H      -4.331023      4.841746      5.971140
  H      -1.388164      4.164426      6.365734
  H      -2.595691      4.541367      7.621802
  H       0.324031      1.192652      6.708486
  H      -0.070610      2.797210      6.099109
  H      -1.915017      0.899096      7.652776
  H      -1.257330      2.450149      8.264935
  H      -5.624099      0.953231      7.328763
  H      -4.050477      0.177388      7.570186
  H      -4.715076      3.130360      7.128781
  H      -3.873902      2.420633      8.530297
  C      -4.091190      4.564112      3.353258
  C      -5.593042      4.872598      3.680312
  C      -6.445390      3.775490      4.319333
  O      -7.108227      2.912971      3.335597
  C      -8.441741      2.960136      3.277937
  N      -9.111820      3.714310      4.131207
  C     -10.465692      3.730052      4.032233
  N     -11.222993      3.098092      3.161932
  C     -10.550727      2.307028      2.267415
  C     -11.275711      1.590454      1.285800
  C     -10.587267      0.791399      0.405102
  C      -9.181206      0.698772      0.513769
  N      -8.460285      1.347712      1.422317
  C      -9.130212      2.159922      2.279673
  C      -0.161697      0.081966      4.755526
  C      -0.411011     -0.665520      3.457073
  C      -1.681878     -1.506215      3.512580
  O      -2.239813     -1.661805      2.205567
  C      -2.963908     -0.649652      1.720426
  N      -3.379166      0.371859      2.508432
  C      -4.383783      1.120663      1.917843
  N      -4.762405      1.171145      0.675610
  C      -4.151484      0.286305     -0.186320
  C      -4.427162      0.298723     -1.558834
  C      -3.830091     -0.666284     -2.365971
  C      -2.988619     -1.619229     -1.763574
  N      -2.707557     -1.671484     -0.462249
  C      -3.272291     -0.711113      0.325851
  C      -5.490899     -0.029088      5.038275
  C      -5.522849     -1.447276      5.623015
  C      -6.748628     -2.219222      5.178300
  O      -6.673269     -2.433463      3.742583
  C      -7.793381     -2.326435      3.031391
  N      -8.949093     -2.025872      3.598336
  C     -10.039898     -1.960343      2.791245
  N     -10.107390     -2.198548      1.496671
  C      -8.911997     -2.494038      0.893560
  C      -8.853538     -2.722103     -0.501806
  C      -7.626910     -2.966006     -1.083019
  C      -6.466639     -2.983753     -0.271079
  N      -6.480736     -2.783965      1.039269
  C      -7.684249     -2.547734      1.612064
  H      -3.614096      5.557462      3.243405
  H      -4.001780      4.092394      2.371694
  H      -5.621392      5.728032      4.372291
  H      -6.090184      5.218057      2.760758
  H      -7.224338      4.207141      4.956645
  H      -5.816448      3.090657      4.907297
  H     -10.977498      4.353433      4.772844
  H     -12.362539      1.686402      1.262994
  H     -11.105218      0.209403     -0.359402
  H      -8.642814      0.043268     -0.180846
  H       0.869676      0.484969      4.728415
  H      -0.173904     -0.658164      5.586248
  H       0.445334     -1.318555      3.235164
  H      -0.492175      0.064021      2.636374
  H      -2.426157     -1.062715      4.196827
  H      -1.480570     -2.531632      3.851131
  H      -4.910105      1.741618      2.634007
  H      -5.107741      1.054465     -1.954969
  H      -4.006621     -0.694556     -3.442069
  H      -2.516385     -2.390394     -2.382897
  H      -5.393897     -0.089946      3.947620
  H      -6.470830      0.452081      5.248166
  H      -4.597833     -1.987949      5.363969
  H      -5.574356     -1.410292      6.723674
  H      -7.673753     -1.674441      5.408024
  H      -6.800011     -3.213178      5.648974
  H     -10.970641     -1.674806      3.292631
  H      -9.780672     -2.679292     -1.076940
  H      -7.535735     -3.140699     -2.156383
  H      -5.486477     -3.161870     -0.719285
95
Coordinates from ORCA-job orca E -6422.346663076391
  N      -3.314894      3.756950      4.393418
  Mo     -2.989401      1.739809      4.687847
  N      -4.442869      0.809073      5.644859
  C      -4.525897      0.994412      7.100470
  C      -3.936837      2.339361      7.481494
  N      -2.668874      2.561509      6.746175
  C      -2.356564      4.003723      6.636710
  C      -3.231384      4.621515      5.575378
  C      -1.528954      1.832333      7.346619
  C      -0.471853      1.684220      6.271437
  N      -1.078956      1.100116      5.061801
  H      -2.809810      5.607949      5.299553
  H      -4.236693      4.837255      5.992552
  H      -1.304724      4.093788      6.339329
  H      -2.478177      4.501469      7.615881
  H       0.343665      1.050278      6.656179
  H      -0.008965      2.663749      6.048929
  H      -1.880450      0.837211      7.653133
  H      -1.161933      2.370248      8.240858
  H      -5.580000      0.973569      7.436116
  H      -4.012674      0.175852      7.640423
  H      -4.633965      3.133634      7.182214
  H      -3.772867      2.422294      8.571509
  C      -4.026607      4.525987      3.361770
  C      -5.518837      4.860899      3.678599
  C      -6.367939      3.757597      4.299099
  O      -6.969052      2.910149      3.269301
  C      -8.296154      2.891853      3.114473
  N      -9.095748      3.543155      3.941734
  C     -10.431697      3.471062      3.708710
  N     -11.053701      2.848703      2.729449
  C     -10.240916      2.169413      1.860096
  C     -10.803472      1.469523      0.765698
  C      -9.965484      0.784381     -0.084256
  C      -8.573625      0.792131      0.166606
  N      -8.006522      1.428361      1.181873
  C      -8.824396      2.123296      2.009838
  C      -0.241893     -0.036284      4.674637
  C      -0.620570     -0.690437      3.363648
  C      -1.961058     -1.406325      3.464805
  O      -2.607110     -1.436833      2.188194
  C      -3.239009     -0.334621      1.761732
  N      -3.483471      0.732269      2.567925
  C      -4.417883      1.605477      2.027020
  N      -4.862394      1.697054      0.809971
  C      -4.418504      0.742042     -0.078240
  C      -4.772188      0.787875     -1.431586
  C      -4.345816     -0.242749     -2.265089
  C      -3.591842     -1.290202     -1.706466
  N      -3.240719     -1.375101     -0.424448
  C      -3.636687     -0.353702      0.388113
  C      -5.525863     -0.043490      5.160431
  C      -5.539454     -1.449355      5.777652
  C      -6.759849     -2.248765      5.373214
  O      -6.690768     -2.502101      3.942909
  C      -7.816802     -2.471887      3.233284
  N      -8.986335     -2.221939      3.795247
  C     -10.079330     -2.238115      2.990048
  N     -10.134532     -2.510800      1.701969
  C      -8.925387     -2.751904      1.102637
  C      -8.854464     -2.998362     -0.288651
  C      -7.616617     -3.183589     -0.867330
  C      -6.457483     -3.125752     -0.056551
  N      -6.482387     -2.904738      1.249666
  C      -7.696638     -2.723083      1.819593
  H      -3.526046      5.507763      3.240645
  H      -3.950206      4.041285      2.383412
  H      -5.551144      5.714385      4.372902
  H      -6.002773      5.210297      2.753391
  H      -7.167199      4.167821      4.924233
  H      -5.741618      3.070679      4.888239
  H     -11.057052      4.007284      4.429959
  H     -11.886531      1.485298      0.635109
  H     -10.353662      0.213990     -0.929206
  H      -7.910712      0.227498     -0.496711
  H       0.811756      0.298414      4.608115
  H      -0.264943     -0.800710      5.482724
  H       0.164658     -1.397155      3.058975
  H      -0.688083      0.084375      2.583549
  H      -2.612908     -0.925956      4.214118
  H      -1.845444     -2.462543      3.742891
  H      -4.826689      2.292544      2.763739
  H      -5.378276      1.620360     -1.792428
  H      -4.588558     -0.249816     -3.328190
  H      -3.254736     -2.113113     -2.346321
  H      -5.459836     -0.126824      4.070017
  H      -6.496988      0.446018      5.387906
  H      -4.616013     -1.989713      5.513743
  H      -5.568545     -1.387541      6.877485
  H      -7.692121     -1.715765      5.600855
  H      -6.784437     -3.231268      5.868501
  H     -11.022844     -1.984834      3.485316
  H      -9.781988     -3.011058     -0.863799
  H      -7.516122     -3.367376     -1.938104
  H      -5.468048     -3.255727     -0.503298
95
Coordinates from ORCA-job orca E -6422.341509094541
  N      -3.285818      3.678633      4.254840
  Mo     -3.012942      1.669513      4.627039
  N      -4.495920      0.815066      5.603529
  C      -4.586766      1.056503      7.050405
  C      -3.959946      2.399445      7.383567
  N      -2.679835      2.560210      6.648543
  C      -2.323829      3.989699      6.485410
  C      -3.177865      4.588560      5.397972
  C      -1.564226      1.821710      7.285772
  C      -0.505529      1.599217      6.226543
  N      -1.127724      0.993823      5.037248
  H      -2.732101      5.552271      5.082245
  H      -4.177165      4.846226      5.805998
  H      -1.268595      4.038376      6.189891
  H      -2.435499      4.528094      7.443715
  H       0.283472      0.950827      6.641044
  H      -0.006108      2.552098      5.970414
  H      -1.949161      0.850056      7.625338
  H      -1.187755      2.380617      8.162820
  H      -5.643274      1.077236      7.377250
  H      -4.100369      0.246154      7.625968
  H      -4.631226      3.201092      7.047508
  H      -3.799981      2.519803      8.470459
  C      -3.987165      4.415109      3.199725
  C      -5.448809      4.826616      3.561396
  C      -6.295187      3.816050      4.328147
  O      -6.995288      2.907183      3.435504
  C      -8.326510      2.914854      3.362343
  N      -9.082867      3.676224      4.133717
  C     -10.427683      3.599248      3.949925
  N     -11.090239      2.876592      3.067735
  C     -10.313215      2.083116      2.263340
  C     -10.901021      1.267712      1.266344
  C     -10.079935      0.477638      0.487354
  C      -8.683408      0.491522      0.723037
  N      -8.101720      1.236780      1.642990
  C      -8.898678      2.033817      2.385149
  C      -0.356337     -0.188275      4.678111
  C      -0.832968     -0.814840      3.396756
  C      -2.230672     -1.390730      3.564426
  O      -2.898266     -1.356288      2.303263
  C      -3.405490     -0.196294      1.854783
  N      -3.584042      0.917054      2.625773
  C      -4.368261      1.874311      1.990654
  N      -4.715437      1.976492      0.744464
  C      -4.340612      0.946712     -0.084567
  C      -4.604551      0.986834     -1.458666
  C      -4.253307     -0.115137     -2.234866
  C      -3.661259     -1.220959     -1.601484
  N      -3.399908     -1.299516     -0.297132
  C      -3.725613     -0.213686      0.460309
  C      -5.588231     -0.019515      5.108265
  C      -5.671396     -1.412459      5.743516
  C      -6.890346     -2.174735      5.271907
  O      -6.717191     -2.449824      3.852178
  C      -7.768577     -2.395003      3.034984
  N      -8.975538     -2.080802      3.469741
  C      -9.983431     -2.085099      2.559188
  N      -9.925353     -2.410669      1.283638
  C      -8.675518     -2.724591      0.816408
  C      -8.482287     -3.056347     -0.545276
  C      -7.203687     -3.316122     -0.990138
  C      -6.126137     -3.252242     -0.075807
  N      -6.267119     -2.962756      1.209851
  C      -7.521987     -2.706152      1.649049
  H      -3.459854      5.373318      3.017138
  H      -3.948769      3.872592      2.248253
  H      -5.413288      5.726122      4.195385
  H      -5.966526      5.133362      2.639472
  H      -7.033314      4.314628      4.965110
  H      -5.656902      3.157761      4.938743
  H     -11.022320      4.230016      4.618575
  H     -11.985258      1.284851      1.147842
  H     -10.487749     -0.171388     -0.287225
  H      -8.019004     -0.146003      0.133883
  H       0.716300      0.067436      4.577252
  H      -0.411224     -0.932081      5.504518
  H      -0.124068     -1.588782      3.068897
  H      -0.865484     -0.043961      2.610733
  H      -2.804982     -0.834818      4.323916
  H      -2.219226     -2.450550      3.851194
  H      -4.760412      2.624212      2.665339
  H      -5.084525      1.871576     -1.879665
  H      -4.430744     -0.131291     -3.310666
  H      -3.383619     -2.098464     -2.195276
  H      -5.479911     -0.125350      4.022310
  H      -6.553691      0.499957      5.286452
  H      -4.754894     -1.986897      5.533225
  H      -5.752795     -1.332499      6.839174
  H      -7.818403     -1.609464      5.427576
  H      -6.980324     -3.149643      5.774121
  H     -10.959908     -1.779934      2.949146
  H      -9.350509     -3.082456     -1.204911
  H      -7.009489     -3.566272     -2.034115
  H      -5.105081     -3.443004     -0.417974
95
Coordinates from ORCA-job orca E -6422.350847306554
  N      -3.310658      3.747741      4.344596
  Mo     -2.974624      1.735777      4.654919
  N      -4.436913      0.801277      5.594718
  C      -4.537356      0.990861      7.048773
  C      -3.964482      2.344047      7.428724
  N      -2.688831      2.573919      6.707328
  C      -2.383981      4.017953      6.595418
  C      -3.248923      4.621732      5.519540
  C      -1.551150      1.859985      7.329013
  C      -0.477585      1.713114      6.271657
  N      -1.067195      1.119247      5.059482
  H      -2.832224      5.609768      5.241914
  H      -4.261265      4.831446      5.922864
  H      -1.328521      4.114396      6.312364
  H      -2.523986      4.519237      7.570226
  H       0.330639      1.080386      6.674062
  H      -0.010665      2.691049      6.049932
  H      -1.899032      0.863604      7.635375
  H      -1.202017      2.405745      8.225565
  H      -5.594760      0.962592      7.372850
  H      -4.023144      0.179681      7.598994
  H      -4.664261      3.130155      7.114240
  H      -3.813984      2.435980      8.519878
  C      -4.013513      4.502877      3.301685
  C      -5.499388      4.855051      3.631489
  C      -6.342613      3.781764      4.313136
  O      -6.987196      2.910666      3.335744
  C      -8.317871      2.894860      3.235753
  N      -9.086159      3.579338      4.065223
  C     -10.428656      3.515478      3.867378
  N     -11.082570      2.878972      2.917434
  C     -10.299207      2.167509      2.046542
  C     -10.888969      1.461714      0.970437
  C     -10.073404      0.751551      0.117104
  C      -8.678830      0.729371      0.356350
  N      -8.089352      1.375637      1.349602
  C      -8.882429      2.102634      2.170654
  C      -0.219810     -0.008545      4.679224
  C      -0.645593     -0.683010      3.399355
  C      -1.980381     -1.391913      3.586715
  O      -2.671738     -1.468492      2.339415
  C      -3.282143     -0.368160      1.876937
  N      -3.515761      0.734430      2.642754
  C      -4.389359      1.625667      2.033419
  N      -4.788304      1.689417      0.799371
  C      -4.369387      0.678833     -0.035354
  C      -4.686557      0.683865     -1.398769
  C      -4.282399     -0.396673     -2.178933
  C      -3.584361     -1.448155     -1.559625
  N      -3.269819     -1.493928     -0.265759
  C      -3.649116     -0.427852      0.495544
  C      -5.512841     -0.046322      5.089344
  C      -5.532115     -1.461764      5.681265
  C      -6.753001     -2.245469      5.251217
  O      -6.671719     -2.463165      3.815345
  C      -7.791164     -2.422625      3.095907
  N      -8.965830     -2.183971      3.651502
  C     -10.051844     -2.193982      2.836587
  N     -10.096303     -2.457101      1.545933
  C      -8.881565     -2.689378      0.954217
  C      -8.799414     -2.941203     -0.435398
  C      -7.556202     -3.117048     -1.005449
  C      -6.403257     -3.049849     -0.186971
  N      -6.439238     -2.833504      1.119725
  C      -7.658657     -2.658387      1.680712
  H      -3.507592      5.479549      3.163380
  H      -3.940214      3.999920      2.332467
  H      -5.511675      5.728364      4.301652
  H      -5.997808      5.183668      2.706500
  H      -7.117687      4.223069      4.948627
  H      -5.707735      3.107214      4.908455
  H     -11.029484      4.080663      4.587291
  H     -11.972778      1.499193      0.851303
  H     -10.482254      0.187569     -0.721865
  H      -8.028238      0.143507     -0.300021
  H       0.829087      0.332366      4.578162
  H      -0.212456     -0.760080      5.500268
  H       0.126070     -1.396128      3.075190
  H      -0.748498      0.074452      2.606474
  H      -2.602353     -0.879151      4.339804
  H      -1.855398     -2.436896      3.900244
  H      -4.800849      2.354454      2.722327
  H      -5.246868      1.525774     -1.808493
  H      -4.498088     -0.437636     -3.247156
  H      -3.262928     -2.308161     -2.157349
  H      -5.434109     -0.111686      3.997882
  H      -6.487546      0.437362      5.313632
  H      -4.609497     -2.000194      5.410744
  H      -5.566065     -1.419487      6.781836
  H      -7.684614     -1.713201      5.483442
  H      -6.786949     -3.238860      5.723716
  H     -10.999802     -1.948163      3.326800
  H      -9.723490     -2.972348     -1.014787
  H      -7.447025     -3.302392     -2.075091
  H      -5.409592     -3.171552     -0.626654
95
Coordinates from ORCA-job orca E -6422.352009864566
  N      -3.289435      3.712525      4.317462
  Mo     -2.990888      1.701114      4.656637
  N      -4.482081      0.806179      5.594529
  C      -4.588043      1.013659      7.045614
  C      -3.996778      2.361811      7.413243
  N      -2.711570      2.560532      6.699331
  C      -2.382529      3.997963      6.575031
  C      -3.225906      4.602173      5.480893
  C      -1.593581      1.834198      7.340951
  C      -0.509323      1.664265      6.299479
  N      -1.090610      1.080402      5.077624
  H      -2.788101      5.578347      5.194109
  H      -4.238772      4.835127      5.869631
  H      -1.322018      4.074810      6.304835
  H      -2.527656      4.512222      7.542419
  H       0.279711      1.015568      6.715653
  H      -0.019773      2.632708      6.084010
  H      -1.959713      0.845024      7.649410
  H      -1.246708      2.380774      8.237902
  H      -5.647239      1.004589      7.364879
  H      -4.088627      0.201316      7.607909
  H      -4.680935      3.154803      7.081879
  H      -3.853824      2.466844      8.504226
  C      -3.953936      4.462094      3.246891
  C      -5.435274      4.852534      3.551324
  C      -6.289610      3.813857      4.270770
  O      -6.942160      2.910992      3.330339
  C      -8.273076      2.888826      3.257778
  N      -9.025267      3.598146      4.080893
  C     -10.371610      3.520925      3.915840
  N     -11.043453      2.844360      3.006595
  C     -10.276079      2.104304      2.145035
  C     -10.885075      1.353174      1.111320
  C     -10.084532      0.614697      0.268323
  C      -8.684159      0.609363      0.475722
  N      -8.077013      1.298760      1.428614
  C      -8.856713      2.053137      2.237601
  C      -0.211095     -0.009898      4.661019
  C      -0.622496     -0.653954      3.359342
  C      -1.937633     -1.402609      3.524938
  O      -2.631211     -1.453782      2.277819
  C      -3.238465     -0.339620      1.843627
  N      -3.502219      0.727589      2.650321
  C      -4.397317      1.617531      2.069816
  N      -4.786143      1.720843      0.834856
  C      -4.323562      0.762156     -0.038170
  C      -4.615036      0.823148     -1.405977
  C      -4.158148     -0.203171     -2.229198
  C      -3.436997     -1.260095     -1.646450
  N      -3.151699     -1.362194     -0.348887
  C      -3.581028     -0.347375      0.454880
  C      -5.575230     -0.018071      5.089951
  C      -5.638308     -1.425171      5.699057
  C      -6.876792     -2.179914      5.266318
  O      -6.779287     -2.421028      3.835406
  C      -7.886376     -2.401081      3.096575
  N      -9.073434     -2.152541      3.621153
  C     -10.141431     -2.186595      2.782233
  N     -10.157907     -2.485281      1.498382
  C      -8.930297     -2.732550      0.940042
  C      -8.816142     -3.032648     -0.438299
  C      -7.559823     -3.222315     -0.973881
  C      -6.425992     -3.122790     -0.132266
  N      -6.492166     -2.864139      1.165050
  C      -7.724127     -2.675234      1.692036
  H      -3.422791      5.422307      3.091070
  H      -3.880041      3.932116      2.292197
  H      -5.438161      5.749006      4.190180
  H      -5.924591      5.154056      2.612567
  H      -7.059443      4.284780      4.891491
  H      -5.659710      3.156542      4.889417
  H     -10.959442      4.107473      4.629386
  H     -11.971547      1.379989      1.015221
  H     -10.509731      0.019037     -0.539754
  H      -8.042790      0.002764     -0.171073
  H       0.827111      0.365462      4.569408
  H      -0.179838     -0.786542      5.457784
  H       0.164866     -1.335627      3.006510
  H      -0.749410      0.128045      2.594485
  H      -2.571059     -0.929563      4.294844
  H      -1.784459     -2.453366      3.805122
  H      -4.842669      2.300589      2.784099
  H      -5.192997      1.666928     -1.786461
  H      -4.349619     -0.197986     -3.302853
  H      -3.072823     -2.077550     -2.278741
  H      -5.491224     -0.096367      4.000036
  H      -6.538748      0.492577      5.302886
  H      -4.728624     -1.992246      5.444115
  H      -5.681498     -1.365778      6.798742
  H      -7.795712     -1.617754      5.478272
  H      -6.945916     -3.164949      5.752687
  H     -11.101298     -1.935995      3.245984
  H      -9.726595     -3.092203     -1.036810
  H      -7.425797     -3.443784     -2.033839
  H      -5.422110     -3.253278     -0.543398
95
Coordinates from ORCA-job orca E -6422.351911550423
  N      -3.262353      3.725829      4.322864
  Mo     -2.983797      1.713824      4.661231
  N      -4.500551      0.827945      5.569125
  C      -4.624249      1.024854      7.020378
  C      -4.028537      2.367285      7.405108
  N      -2.731825      2.563887      6.708157
  C      -2.393720      4.000708      6.597112
  C      -3.216697      4.611534      5.490574
  C      -1.625929      1.830742      7.364203
  C      -0.526117      1.668073      6.339281
  N      -1.089218      1.102587      5.101784
  H      -2.772265      5.587903      5.214910
  H      -4.235159      4.844837      5.863593
  H      -1.328348      4.073425      6.345844
  H      -2.554512      4.511410      7.564072
  H       0.250699      1.006799      6.760832
  H      -0.025290      2.635089      6.143612
  H      -1.998689      0.839468      7.657616
  H      -1.293049      2.368715      8.271506
  H      -5.687172      1.019768      7.326851
  H      -4.136841      0.205484      7.583277
  H      -4.703476      3.166539      7.069953
  H      -3.897793      2.465743      8.498133
  C      -3.892208      4.477029      3.233745
  C      -5.368924      4.898478      3.517375
  C      -6.232080      3.890092      4.268367
  O      -6.892250      2.955520      3.368761
  C      -8.222767      2.915990      3.337378
  N      -8.959453      3.648099      4.154380
  C     -10.308934      3.544473      4.032841
  N     -10.996639      2.817200      3.175274
  C     -10.243461      2.051628      2.322368
  C     -10.867264      1.245864      1.340158
  C     -10.077685      0.484253      0.506899
  C      -8.671754      0.510104      0.672635
  N      -8.051319      1.250734      1.577823
  C      -8.821979      2.027102      2.374257
  C      -0.188072      0.041649      4.653755
  C      -0.628406     -0.597148      3.358517
  C      -1.921668     -1.367696      3.574386
  O      -2.660333     -1.456111      2.355886
  C      -3.241833     -0.340534      1.886303
  N      -3.439095      0.777656      2.644760
  C      -4.365324      1.640757      2.073479
  N      -4.828051      1.681342      0.860016
  C      -4.422966      0.673660      0.013149
  C      -4.795288      0.663950     -1.336180
  C      -4.396692     -0.410904     -2.128006
  C      -3.653048     -1.443919     -1.531470
  N      -3.295447     -1.481201     -0.247766
  C      -3.663964     -0.417494      0.522087
  C      -5.593161      0.025154      5.030157
  C      -5.690901     -1.392041      5.609696
  C      -6.931835     -2.116924      5.131512
  O      -6.792798     -2.343930      3.701086
  C      -7.874345     -2.325975      2.924871
  N      -9.079146     -2.073799      3.405778
  C     -10.116842     -2.116586      2.528540
  N     -10.088640     -2.428332      1.248123
  C      -8.842821     -2.683629      0.735946
  C      -8.680419     -3.009131     -0.632214
  C      -7.406553     -3.210534     -1.119131
  C      -6.303191     -3.097664     -0.240196
  N      -6.414474     -2.816056      1.049667
  C      -7.663884     -2.615577      1.529437
  H      -3.338572      5.423369      3.073287
  H      -3.811861      3.929943      2.289371
  H      -5.362510      5.810694      4.133533
  H      -5.850660      5.181847      2.569468
  H      -6.996954      4.387682      4.874602
  H      -5.604896      3.251913      4.908587
  H     -10.885017      4.150481      4.739675
  H     -11.956334      1.250478      1.273697
  H     -10.517721     -0.149583     -0.263197
  H      -8.033307     -0.110348      0.035614
  H       0.837297      0.445396      4.539749
  H      -0.114226     -0.743048      5.440128
  H       0.155849     -1.262301      2.968987
  H      -0.799588      0.189183      2.607079
  H      -2.537096     -0.891561      4.357145
  H      -1.739913     -2.409627      3.869819
  H      -4.773605      2.357554      2.775996
  H      -5.387349      1.493218     -1.727006
  H      -4.651232     -0.461642     -3.187378
  H      -3.333424     -2.298227     -2.138860
  H      -5.486798     -0.032810      3.941079
  H      -6.555147      0.543243      5.232002
  H      -4.786111     -1.969841      5.361965
  H      -5.754998     -1.350023      6.709331
  H      -7.846846     -1.540868      5.323487
  H      -7.033553     -3.106734      5.602491
  H     -11.093482     -1.867952      2.956046
  H      -9.568512     -3.084740     -1.262008
  H      -7.235727     -3.453671     -2.169046
  H      -5.286286     -3.240005     -0.612137
95
Coordinates from ORCA-job orca E -6422.354129067478
  N      -3.273619      3.697870      4.328149
  Mo     -2.963534      1.692116      4.670104
  N      -4.466304      0.785917      5.582958
  C      -4.585225      0.981795      7.034626
  C      -4.014960      2.336954      7.414218
  N      -2.722992      2.554490      6.715412
  C      -2.409180      3.996913      6.600060
  C      -3.240353      4.590548      5.489843
  C      -1.605334      1.840086      7.372318
  C      -0.500630      1.688148      6.350511
  N      -1.057437      1.122724      5.110554
  H      -2.809807      5.571223      5.207948
  H      -4.262196      4.811932      5.861429
  H      -1.344838      4.087832      6.350532
  H      -2.580296      4.507224      7.565191
  H       0.277301      1.028681      6.772668
  H      -0.002262      2.657826      6.159544
  H      -1.964345      0.844352      7.667380
  H      -1.280770      2.384113      8.278899
  H      -5.646117      0.955900      7.346773
  H      -4.078710      0.173152      7.596025
  H      -4.705082      3.122154      7.076418
  H      -3.885508      2.441873      8.506875
  C      -3.902710      4.435867      3.229177
  C      -5.385044      4.859487      3.499701
  C      -6.269257      3.862804      4.243647
  O      -6.930065      2.946023      3.326254
  C      -8.260965      2.893974      3.290273
  N      -9.010870      3.567642      4.144799
  C     -10.358451      3.459287      4.003891
  N     -11.032141      2.788437      3.091260
  C     -10.264885      2.089790      2.194951
  C     -10.870766      1.357893      1.146075
  C     -10.065280      0.667412      0.266620
  C      -8.662103      0.688289      0.452846
  N      -8.058776      1.359058      1.421607
  C      -8.844374      2.067987      2.264294
  C      -0.122667      0.109107      4.632377
  C      -0.592594     -0.541809      3.355724
  C      -1.867039     -1.329700      3.624326
  O      -2.642256     -1.446824      2.431732
  C      -3.237250     -0.343050      1.946927
  N      -3.467235      0.781472      2.692227
  C      -4.378567      1.634760      2.078366
  N      -4.801516      1.661219      0.851523
  C      -4.371160      0.644348      0.028767
  C      -4.705616      0.616772     -1.329318
  C      -4.279745     -0.465663     -2.096874
  C      -3.546669     -1.486156     -1.467144
  N      -3.223597     -1.505638     -0.174051
  C      -3.621382     -0.435951      0.573411
  C      -5.553051     -0.028136      5.049939
  C      -5.619900     -1.453053      5.614401
  C      -6.868992     -2.180757      5.165821
  O      -6.782604     -2.367898      3.726291
  C      -7.900510     -2.381824      3.005619
  N      -9.087493     -2.196624      3.555182
  C     -10.166455     -2.257713      2.731249
  N     -10.191341     -2.524042      1.440454
  C      -8.964014     -2.705427      0.856698
  C      -8.858439     -2.960164     -0.531564
  C      -7.603617     -3.084272     -1.089610
  C      -6.462007     -2.961753     -0.262043
  N      -6.519037     -2.739296      1.042685
  C      -7.749567     -2.615967      1.592240
  H      -3.352933      5.383595      3.063853
  H      -3.815709      3.881229      2.288998
  H      -5.381026      5.776882      4.108213
  H      -5.855835      5.137894      2.544990
  H      -7.035011      4.368592      4.841908
  H      -5.658103      3.213920      4.888683
  H     -10.946387      4.012455      4.743488
  H     -11.958842      1.361746      1.065423
  H     -10.490889      0.090177     -0.554510
  H      -8.010181      0.124922     -0.222110
  H       0.881482      0.553443      4.484162
  H       0.007470     -0.672673      5.414089
  H       0.189038     -1.194474      2.940655
  H      -0.804352      0.238708      2.608504
  H      -2.464260     -0.853204      4.421555
  H      -1.658922     -2.364511      3.926963
  H      -4.807347      2.361979      2.756693
  H      -5.291017      1.437932     -1.746378
  H      -4.504115     -0.530546     -3.162178
  H      -3.203789     -2.344916     -2.055137
  H      -5.464268     -0.071703      3.958179
  H      -6.518673      0.473474      5.274204
  H      -4.717764     -2.019350      5.332434
  H      -5.651168     -1.426606      6.715736
  H      -7.781820     -1.618677      5.404984
  H      -6.944819     -3.182014      5.617128
  H     -11.127698     -2.056202      3.214818
  H      -9.773853     -3.040952     -1.120369
  H      -7.477001     -3.272120     -2.156936
  H      -5.459381     -3.042709     -0.689252
95
Coordinates from ORCA-job orca E -6422.354578483511
  N      -3.265532      3.679062      4.302722
  Mo     -2.983350      1.676321      4.669392
  N      -4.509874      0.795118      5.571887
  C      -4.643056      1.008264      7.019284
  C      -4.063439      2.360905      7.392064
  N      -2.759952      2.554672      6.709689
  C      -2.426468      3.992315      6.581825
  C      -3.232854      4.586971      5.451952
  C      -1.662396      1.826432      7.385448
  C      -0.540881      1.646384      6.384265
  N      -1.085218      1.096363      5.130681
  H      -2.781437      5.555948      5.162522
  H      -4.256019      4.830947      5.806070
  H      -1.357594      4.067427      6.347280
  H      -2.604718      4.515040      7.538658
  H       0.212185      0.968382      6.820981
  H      -0.014562      2.604151      6.205734
  H      -2.042798      0.838951      7.681229
  H      -1.342267      2.370171      8.293689
  H      -5.707480      0.995536      7.320105
  H      -4.150436      0.200718      7.594149
  H      -4.740253      3.150059      7.036588
  H      -3.948499      2.475940      8.485321
  C      -3.867771      4.407070      3.182327
  C      -5.342095      4.869397      3.431050
  C      -6.246676      3.918898      4.209755
  O      -6.937335      2.988475      3.321037
  C      -8.271394      2.926018      3.328014
  N      -8.993168      3.599393      4.207654
  C     -10.344004      3.473302      4.132071
  N     -11.050566      2.778955      3.264587
  C     -10.317597      2.075890      2.344470
  C     -10.969000      1.305124      1.352053
  C     -10.203433      0.599771      0.450651
  C      -8.793457      0.651601      0.554125
  N      -8.145577      1.359452      1.468152
  C      -8.893660      2.078250      2.338356
  C      -0.124058      0.119195      4.630329
  C      -0.567789     -0.530675      3.340783
  C      -1.819840     -1.368944      3.576009
  O      -2.570577     -1.495527      2.367179
  C      -3.185230     -0.400295      1.888254
  N      -3.499715      0.677837      2.667998
  C      -4.392044      1.540368      2.035271
  N      -4.735176      1.612382      0.785529
  C      -4.219038      0.649016     -0.053171
  C      -4.455838      0.682433     -1.431156
  C      -3.938691     -0.343191     -2.219362
  C      -3.215384     -1.372169     -1.590281
  N      -2.982424     -1.449836     -0.281148
  C      -3.470485     -0.434566      0.489478
  C      -5.603113     -0.013426      5.044404
  C      -5.694528     -1.428997      5.630716
  C      -6.946081     -2.146268      5.174687
  O      -6.839057     -2.358078      3.740888
  C      -7.954060     -2.387313      3.017802
  N      -9.140932     -2.192160      3.564664
  C     -10.219618     -2.257898      2.742019
  N     -10.244626     -2.535801      1.453897
  C      -9.017736     -2.727356      0.872509
  C      -8.913903     -2.988589     -0.514172
  C      -7.659755     -3.120825     -1.072179
  C      -6.517261     -2.999466     -0.245240
  N      -6.572861     -2.768920      1.058050
  C      -7.802807     -2.637124      1.606982
  H      -3.294419      5.337659      2.997990
  H      -3.793676      3.828982      2.255053
  H      -5.318606      5.808861      4.004233
  H      -5.807302      5.120099      2.465554
  H      -6.996103      4.460635      4.795690
  H      -5.646611      3.276995      4.872995
  H     -10.903478      4.030824      4.890268
  H     -12.059743      1.286714      1.335437
  H     -10.663139     -0.015589     -0.323546
  H      -8.178289      0.072990     -0.141972
  H       0.864560      0.599208      4.488589
  H       0.031517     -0.669052      5.399952
  H       0.238041     -1.151385      2.923550
  H      -0.796281      0.255189      2.603833
  H      -2.448823     -0.931103      4.371380
  H      -1.575666     -2.400340      3.863391
  H      -4.871713      2.234712      2.719894
  H      -5.038319      1.505704     -1.847938
  H      -4.084751     -0.358397     -3.299869
  H      -2.800504     -2.186422     -2.194754
  H      -5.510113     -0.078488      3.954628
  H      -6.562276      0.506614      5.254760
  H      -4.794402     -2.009188      5.371383
  H      -5.744066     -1.387729      6.730787
  H      -7.852215     -1.562833      5.386700
  H      -7.048673     -3.136943      5.643721
  H     -11.179888     -2.044151      3.223069
  H      -9.830142     -3.063240     -1.102463
  H      -7.534375     -3.313324     -2.138782
  H      -5.514670     -3.088465     -0.672142
95
Coordinates from ORCA-job orca E -6422.356329270650
  N      -3.257596      3.674055      4.304325
  Mo     -2.984164      1.673808      4.673295
  N      -4.522217      0.798168      5.563435
  C      -4.664873      1.011574      7.009719
  C      -4.086097      2.364103      7.385537
  N      -2.776009      2.554408      6.713949
  C      -2.435272      3.990368      6.587879
  C      -3.229656      4.585448      5.450201
  C      -1.687303      1.824808      7.401447
  C      -0.555418      1.646189      6.413351
  N      -1.085581      1.110118      5.149675
  H      -2.772172      5.551584      5.160850
  H      -4.253922      4.835269      5.796561
  H      -1.363846      4.060040      6.362980
  H      -2.620599      4.515214      7.542222
  H       0.186150      0.956891      6.853720
  H      -0.017676      2.600746      6.249880
  H      -2.072264      0.837314      7.690987
  H      -1.377252      2.366409      8.314287
  H      -5.731106      0.999820      7.303785
  H      -4.176870      0.203924      7.588487
  H      -4.757989      3.154337      7.023234
  H      -3.979401      2.480772      8.479368
  C      -3.837043      4.399414      3.172784
  C      -5.306488      4.884339      3.403861
  C      -6.225579      3.955592      4.191742
  O      -6.910880      3.016564      3.311227
  C      -8.241362      2.924284      3.345446
  N      -8.961164      3.573662      4.244010
  C     -10.310241      3.418730      4.188297
  N     -11.015523      2.717258      3.325098
  C     -10.282534      2.039865      2.385300
  C     -10.930260      1.267169      1.392441
  C     -10.161496      0.590963      0.470623
  C      -8.751661      0.672275      0.555264
  N      -8.107670      1.384428      1.468413
  C      -8.859826      2.074283      2.357468
  C      -0.093137      0.179138      4.618648
  C      -0.541442     -0.472896      3.332681
  C      -1.758706     -1.349044      3.597026
  O      -2.537473     -1.499545      2.410711
  C      -3.144069     -0.404271      1.921039
  N      -3.424132      0.695641      2.685767
  C      -4.341733      1.540397      2.066008
  N      -4.728538      1.583394      0.827676
  C      -4.237264      0.604336     -0.007907
  C      -4.519681      0.607846     -1.377445
  C      -4.029873     -0.436244     -2.159711
  C      -3.288618     -1.452920     -1.531953
  N      -3.013592     -1.502816     -0.229294
  C      -3.472743     -0.468285      0.533906
  C      -5.614617     -0.002780      5.023132
  C      -5.714802     -1.423693      5.593542
  C      -6.972286     -2.125437      5.128371
  O      -6.866942     -2.317981      3.691168
  C      -7.983835     -2.371828      2.971585
  N      -9.173790     -2.217168      3.524946
  C     -10.253416     -2.309604      2.705490
  N     -10.275560     -2.579026      1.415612
  C      -9.046023     -2.728772      0.827735
  C      -8.939826     -2.978413     -0.560880
  C      -7.684457     -3.070582     -1.124145
  C      -6.542984     -2.921611     -0.300852
  N      -6.600273     -2.700942      1.004312
  C      -7.831384     -2.607650      1.558445
  H      -3.246895      5.318587      2.984634
  H      -3.761510      3.809161      2.254156
  H      -5.276749      5.833328      3.960970
  H      -5.761849      5.122852      2.430818
  H      -6.977425      4.512184      4.761212
  H      -5.636922      3.320999      4.871978
  H     -10.869439      3.956377      4.960902
  H     -12.020452      1.224625      1.390082
  H     -10.619596     -0.023192     -0.305245
  H      -8.130392      0.119574     -0.156378
  H       0.870511      0.703108      4.460337
  H       0.115794     -0.609793      5.375122
  H       0.271934     -1.065050      2.889364
  H      -0.813485      0.311833      2.609618
  H      -2.380102     -0.927684      4.407004
  H      -1.477457     -2.371794      3.881245
  H      -4.810103      2.239161      2.751667
  H      -5.115634      1.422382     -1.792427
  H      -4.211877     -0.475472     -3.234191
  H      -2.895218     -2.281413     -2.131529
  H      -5.516034     -0.056529      3.933339
  H      -6.573380      0.517670      5.233884
  H      -4.819602     -2.007677      5.326001
  H      -5.761640     -1.393568      6.694184
  H      -7.874086     -1.538174      5.348499
  H      -7.083070     -3.121232      5.584536
  H     -11.217830     -2.131786      3.192282
  H      -9.855120     -3.078106     -1.146860
  H      -7.557601     -3.253279     -2.192294
  H      -5.540095     -2.980505     -0.731698
95
Coordinates from ORCA-job orca E -6422.353644038512
  N      -3.207913      3.656181      4.301084
  Mo     -2.939658      1.667649      4.695075
  N      -4.494078      0.801190      5.563868
  C      -4.661679      1.022715      7.006331
  C      -4.084375      2.377952      7.382504
  N      -2.762323      2.563906      6.726320
  C      -2.412686      3.997302      6.589644
  C      -3.193548      4.579333      5.437929
  C      -1.682540      1.843030      7.441981
  C      -0.536958      1.663580      6.472376
  N      -1.047964      1.133596      5.207058
  H      -2.736622      5.544486      5.143957
  H      -4.220258      4.831073      5.773947
  H      -1.338544      4.055835      6.374250
  H      -2.606435      4.535594      7.535039
  H       0.196705      0.966482      6.918520
  H       0.009157      2.615442      6.318305
  H      -2.071433      0.857050      7.731108
  H      -1.391981      2.390763      8.357119
  H      -5.732795      1.015607      7.281879
  H      -4.186478      0.218089      7.600106
  H      -4.748803      3.167786      7.006565
  H      -3.988716      2.501551      8.476293
  C      -3.757765      4.364747      3.148713
  C      -5.220834      4.875650      3.339642
  C      -6.173343      3.974182      4.118643
  O      -6.850309      3.038663      3.237036
  C      -8.171161      2.909922      3.327614
  N      -8.870374      3.533105      4.258862
  C     -10.216863      3.342025      4.249559
  N     -10.933334      2.624141      3.408133
  C     -10.216131      1.974506      2.435340
  C     -10.870471      1.192169      1.456068
  C     -10.110095      0.551245      0.500346
  C      -8.701063      0.674264      0.540232
  N      -8.053651      1.399653      1.438311
  C      -8.798373      2.053351      2.356740
  C      -0.063676      0.214690      4.637770
  C      -0.567439     -0.407244      3.358426
  C      -1.773929     -1.275073      3.678618
  O      -2.620178     -1.438688      2.540622
  C      -3.246646     -0.355615      2.041800
  N      -3.509664      0.773745      2.774170
  C      -4.484197      1.563755      2.174850
  N      -4.940596      1.546040      0.959172
  C      -4.477865      0.541118      0.140905
  C      -4.849248      0.470569     -1.205766
  C      -4.395594     -0.607369     -1.965253
  C      -3.600435     -1.581326     -1.338042
  N      -3.238442     -1.558703     -0.054500
  C      -3.660483     -0.490719      0.683137
  C      -5.576104      0.011906      4.984181
  C      -5.692750     -1.420379      5.519282
  C      -6.949433     -2.105821      5.022409
  O      -6.828875     -2.273721      3.580700
  C      -7.934547     -2.330590      2.840348
  N      -9.135347     -2.207430      3.378505
  C     -10.201102     -2.312653      2.540558
  N     -10.199101     -2.563283      1.247020
  C      -8.958951     -2.678685      0.674347
  C      -8.827867     -2.913292     -0.714995
  C      -7.563297     -2.982425     -1.259531
  C      -6.436865     -2.827492     -0.418969
  N      -6.516181     -2.620048      0.888835
  C      -7.757115     -2.546996      1.425689
  H      -3.143668      5.267093      2.956978
  H      -3.663305      3.748249      2.250508
  H      -5.188493      5.831311      3.885499
  H      -5.649222      5.108316      2.353345
  H      -6.932110      4.551569      4.659597
  H      -5.614540      3.344733      4.828160
  H     -10.762410      3.859604      5.045302
  H     -11.958380      1.114936      1.486600
  H     -10.579005     -0.063869     -0.267144
  H      -8.075599      0.156543     -0.194466
  H       0.891685      0.746768      4.456868
  H       0.177612     -0.588950      5.369168
  H       0.217629     -0.997237      2.863941
  H      -0.868191      0.392947      2.665261
  H      -2.351091     -0.847607      4.515942
  H      -1.482262     -2.296450      3.956575
  H      -4.944725      2.270397      2.852896
  H      -5.486946      1.253803     -1.619298
  H      -4.649032     -0.705890     -3.021570
  H      -3.235905     -2.435929     -1.918983
  H      -5.448849     -0.016252      3.895767
  H      -6.541314      0.526404      5.179218
  H      -4.802177     -2.006866      5.242480
  H      -5.743350     -1.409407      6.620108
  H      -7.852351     -1.520289      5.243469
  H      -7.069997     -3.109887      5.457163
  H     -11.176685     -2.175778      3.016833
  H      -9.730206     -3.027426     -1.318070
  H      -7.418034     -3.154859     -2.327104
  H      -5.428848     -2.874043     -0.837860
95
Coordinates from ORCA-job orca E -6422.358281122057
  N      -3.228633      3.651427      4.283317
  Mo     -2.983715      1.660842      4.680943
  N      -4.549431      0.813022      5.552001
  C      -4.717117      1.046415      6.992195
  C      -4.127121      2.396498      7.362802
  N      -2.801748      2.560611      6.711774
  C      -2.432429      3.988633      6.571294
  C      -3.201588      4.579914      5.414959
  C      -1.738198      1.822054      7.430974
  C      -0.586868      1.619932      6.471399
  N      -1.095662      1.105658      5.195827
  H      -2.727594      5.535571      5.117296
  H      -4.225336      4.850233      5.746508
  H      -1.357051      4.032724      6.359191
  H      -2.621156      4.531421      7.514901
  H       0.125982      0.906610      6.923973
  H      -0.017934      2.560361      6.327686
  H      -2.145481      0.842973      7.718115
  H      -1.443088      2.365136      8.347512
  H      -5.788719      1.051322      7.266152
  H      -4.250694      0.240619      7.591139
  H      -4.780872      3.192359      6.980550
  H      -4.035100      2.523968      8.456599
  C      -3.765689      4.361628      3.124541
  C      -5.219722      4.900869      3.315011
  C      -6.181266      4.026290      4.112827
  O      -6.871406      3.081712      3.244879
  C      -8.189571      2.923429      3.364705
  N      -8.877934      3.519878      4.322175
  C     -10.218991      3.297853      4.351101
  N     -10.942943      2.569065      3.526765
  C     -10.240728      1.944688      2.527826
  C     -10.909636      1.148482      1.569097
  C     -10.168354      0.529609      0.585446
  C      -8.763346      0.692503      0.573894
  N      -8.100937      1.431443      1.451428
  C      -8.827837      2.060796      2.402503
  C      -0.083706      0.214109      4.632935
  C      -0.539384     -0.426880      3.344730
  C      -1.731009     -1.331924      3.620953
  O      -2.530548     -1.494845      2.449972
  C      -3.133356     -0.399369      1.951186
  N      -3.432417      0.701525      2.710778
  C      -4.370698      1.520753      2.089561
  N      -4.755187      1.552975      0.849581
  C      -4.242110      0.582642      0.018255
  C      -4.522079      0.575696     -1.351867
  C      -4.017588     -0.466289     -2.128172
  C      -3.268194     -1.472735     -1.493868
  N      -2.994081     -1.511952     -0.190199
  C      -3.462679     -0.476197      0.565965
  C      -5.641344      0.024526      4.992162
  C      -5.765410     -1.397787      5.553692
  C      -7.030622     -2.078817      5.076704
  O      -6.915459     -2.269816      3.639157
  C      -8.027294     -2.351317      2.912921
  N      -9.223839     -2.239566      3.462879
  C     -10.296682     -2.364306      2.637919
  N     -10.304705     -2.621657      1.345560
  C      -9.068862     -2.724645      0.761121
  C      -8.948898     -2.960448     -0.628718
  C      -7.688636     -3.016291     -1.185668
  C      -6.555795     -2.846324     -0.355667
  N      -6.625244     -2.635344      0.951227
  C      -7.861479     -2.575272      1.499131
  H      -3.136457      5.251175      2.920861
  H      -3.691833      3.737222      2.229080
  H      -5.167753      5.864646      3.844565
  H      -5.651192      5.123576      2.327541
  H      -6.930875      4.620611      4.646623
  H      -5.626927      3.401594      4.830175
  H     -10.752175      3.795818      5.167477
  H     -11.993227      1.042252      1.639141
  H     -10.645761     -0.099235     -0.166293
  H      -8.157976      0.191302     -0.188148
  H       0.858563      0.773429      4.465001
  H       0.167676     -0.579966      5.370459
  H       0.276297     -0.993394      2.873088
  H      -0.843237      0.365216      2.643095
  H      -2.347931     -0.929918      4.443137
  H      -1.421401     -2.349011      3.895706
  H      -4.864906      2.204097      2.772282
  H      -5.129496      1.379534     -1.771193
  H      -4.198676     -0.514304     -3.202551
  H      -2.866196     -2.301035     -2.087915
  H      -5.524576     -0.025347      3.903879
  H      -6.599569      0.552141      5.187297
  H      -4.879735     -1.994638      5.282943
  H      -5.812094     -1.371104      6.654355
  H      -7.925155     -1.477795      5.290143
  H      -7.162050     -3.073336      5.529982
  H     -11.268862     -2.235217      3.123991
  H      -9.856730     -3.083638     -1.221623
  H      -7.551684     -3.189052     -2.254253
  H      -5.550223     -2.882590     -0.782404
95
Coordinates from ORCA-job orca E -6422.359495538592
  N      -3.222360      3.655826      4.275456
  Mo     -2.993780      1.670192      4.682228
  N      -4.577664      0.833342      5.533287
  C      -4.763926      1.074179      6.969584
  C      -4.171247      2.422599      7.342938
  N      -2.834854      2.574500      6.712358
  C      -2.450671      3.998362      6.570367
  C      -3.197439      4.592422      5.400110
  C      -1.788908      1.828524      7.448682
  C      -0.621510      1.614616      6.510802
  N      -1.111923      1.117116      5.222284
  H      -2.706801      5.539182      5.101153
  H      -4.221399      4.879610      5.716807
  H      -1.372021      4.030535      6.373408
  H      -2.647218      4.547441      7.508700
  H       0.069195      0.886015      6.973650
  H      -0.032202      2.545894      6.386342
  H      -2.209769      0.853460      7.729693
  H      -1.504536      2.369483      8.369834
  H      -5.839095      1.086019      7.229151
  H      -4.310189      0.268591      7.578559
  H      -4.813295      3.221001      6.946529
  H      -4.095690      2.554696      8.437481
  C      -3.734866      4.359549      3.101919
  C      -5.180985      4.924829      3.269917
  C      -6.158750      4.078827      4.077691
  O      -6.857338      3.133953      3.215025
  C      -8.159299      2.914388      3.403208
  N      -8.810781      3.439778      4.426114
  C     -10.136841      3.156491      4.527948
  N     -10.878906      2.425648      3.722331
  C     -10.215627      1.872650      2.657077
  C     -10.909073      1.078233      1.714495
  C     -10.207298      0.530917      0.661957
  C      -8.816293      0.765648      0.563464
  N      -8.131659      1.507108      1.422564
  C      -8.820713      2.062665      2.445356
  C      -0.073896      0.264453      4.647289
  C      -0.517193     -0.393245      3.362331
  C      -1.687617     -1.323288      3.648817
  O      -2.492083     -1.518164      2.485281
  C      -3.094924     -0.436250      1.956615
  N      -3.402078      0.680825      2.689801
  C      -4.337333      1.485213      2.042584
  N      -4.711427      1.487904      0.798814
  C      -4.188761      0.501173     -0.006760
  C      -4.456137      0.463978     -1.378829
  C      -3.943573     -0.593888     -2.127599
  C      -3.198944     -1.585698     -1.464431
  N      -2.935340     -1.595613     -0.158363
  C      -3.411299     -0.543525      0.571186
  C      -5.665678      0.047888      4.963166
  C      -5.793419     -1.377919      5.514913
  C      -7.058089     -2.051909      5.027926
  O      -6.940297     -2.223220      3.588315
  C      -8.054430     -2.336477      2.870885
  N      -9.247782     -2.279099      3.436002
  C     -10.324967     -2.427586      2.621193
  N     -10.338803     -2.655279      1.323366
  C      -9.106835     -2.701316      0.723570
  C      -8.995940     -2.898536     -0.672710
  C      -7.741074     -2.900632     -1.244774
  C      -6.604380     -2.715069     -0.423294
  N      -6.665327     -2.535374      0.888739
  C      -7.896426     -2.527499      1.451359
  H      -3.086660      5.234123      2.892567
  H      -3.665503      3.720159      2.216434
  H      -5.118065      5.898499      3.779653
  H      -5.603794      5.132087      2.275303
  H      -6.902922      4.690269      4.599524
  H      -5.617041      3.458578      4.808511
  H     -10.638462      3.599747      5.394337
  H     -11.979165      0.915245      1.851200
  H     -10.703461     -0.097078     -0.078513
  H      -8.241535      0.320518     -0.255059
  H       0.847790      0.856110      4.473820
  H       0.208161     -0.521058      5.382404
  H       0.310318     -0.943830      2.892591
  H      -0.840786      0.387611      2.656700
  H      -2.309605     -0.928424      4.471012
  H      -1.353225     -2.330404      3.931600
  H      -4.835447      2.187559      2.705373
  H      -5.061100      1.257321     -1.821086
  H      -4.115074     -0.665679     -3.202205
  H      -2.792076     -2.427154     -2.036264
  H      -5.542734      0.001692      3.875643
  H      -6.624689      0.575629      5.154844
  H      -4.907168     -1.973459      5.242864
  H      -5.844251     -1.360242      6.615576
  H      -7.951460     -1.450420      5.245661
  H      -7.195146     -3.050431      5.470716
  H     -11.295235     -2.343970      3.120931
  H      -9.906507     -3.034762     -1.258484
  H      -7.611387     -3.042673     -2.318775
  H      -5.603370     -2.711673     -0.862766
95
Coordinates from ORCA-job orca E -6422.361144474918
  N      -3.200281      3.662749      4.257099
  Mo     -3.005588      1.686144      4.680193
  N      -4.615657      0.875270      5.506824
  C      -4.828858      1.130723      6.936205
  C      -4.221378      2.472080      7.312317
  N      -2.870016      2.596450      6.707163
  C      -2.454769      4.011032      6.558222
  C      -3.172737      4.609618      5.372833
  C      -1.852897      1.835847      7.469949
  C      -0.668901      1.594385      6.559920
  N      -1.140905      1.114378      5.262122
  H      -2.660134      5.544024      5.071771
  H      -4.194533      4.920712      5.673574
  H      -1.373270      4.016575      6.375559
  H      -2.652438      4.573872      7.488181
  H      -0.007593      0.846944      7.036497
  H      -0.051620      2.510274      6.452815
  H      -2.300033      0.871214      7.746209
  H      -1.579432      2.375555      8.395028
  H      -5.909075      1.162024      7.172470
  H      -4.401695      0.323263      7.561804
  H      -4.840847      3.279148      6.898660
  H      -4.163610      2.609397      8.407198
  C      -3.683136      4.360938      3.068180
  C      -5.113856      4.963891      3.207426
  C      -6.117789      4.155156      4.018910
  O      -6.817407      3.211382      3.154764
  C      -8.086151      2.900921      3.426352
  N      -8.685378      3.335268      4.521567
  C      -9.978941      2.959206      4.710987
  N     -10.732952      2.210716      3.933858
  C     -10.122816      1.748928      2.795777
  C     -10.834147      0.941699      1.878277
  C     -10.184449      0.485508      0.751134
  C      -8.827210      0.826349      0.551895
  N      -8.128902      1.587676      1.382330
  C      -8.766633      2.048829      2.481772
  C      -0.103386      0.261173      4.684814
  C      -0.537398     -0.396472      3.395242
  C      -1.707019     -1.331269      3.671705
  O      -2.513667     -1.527330      2.507841
  C      -3.109092     -0.447645      1.966730
  N      -3.410922      0.677455      2.688912
  C      -4.335608      1.484966      2.030977
  N      -4.700226      1.480892      0.783242
  C      -4.179812      0.484963     -0.010417
  C      -4.435280      0.440856     -1.385098
  C      -3.930110     -0.628942     -2.121238
  C      -3.205236     -1.626849     -1.444520
  N      -2.950531     -1.628752     -0.136835
  C      -3.417481     -0.563954      0.580793
  C      -5.698436      0.094545      4.921527
  C      -5.833963     -1.329391      5.476414
  C      -7.090553     -2.009891      4.978465
  O      -6.957585     -2.185179      3.540770
  C      -8.069045     -2.334136      2.826068
  N      -9.258797     -2.327109      3.401481
  C     -10.336216     -2.510942      2.594793
  N     -10.352302     -2.720207      1.294008
  C      -9.124680     -2.711258      0.683577
  C      -9.020400     -2.881975     -0.716232
  C      -7.771265     -2.834048     -1.299106
  C      -6.633477     -2.625044     -0.485037
  N      -6.688317     -2.465575      0.830419
  C      -7.914366     -2.505019      1.403439
  H      -3.004838      5.211816      2.855666
  H      -3.619960      3.702584      2.196342
  H      -5.032974      5.945304      3.699274
  H      -5.522939      5.159948      2.204663
  H      -6.860493      4.787388      4.517830
  H      -5.598654      3.544817      4.774438
  H     -10.438606      3.335101      5.630836
  H     -11.874970      0.694246      2.092135
  H     -10.694603     -0.152915      0.029255
  H      -8.289848      0.450939     -0.324795
  H       0.817695      0.855268      4.515999
  H       0.176637     -0.526285      5.418328
  H       0.295619     -0.943862      2.931802
  H      -0.857202      0.384669      2.687840
  H      -2.332288     -0.942450      4.493951
  H      -1.370483     -2.338839      3.950681
  H      -4.834609      2.198348      2.683669
  H      -5.027069      1.237918     -1.838336
  H      -4.094160     -0.706974     -3.196618
  H      -2.807708     -2.479572     -2.005876
  H      -5.557498      0.041650      3.836597
  H      -6.659430      0.625941      5.093668
  H      -4.944359     -1.924264      5.213495
  H      -5.894695     -1.308112      6.576420
  H      -7.988358     -1.409436      5.181919
  H      -7.231531     -3.005667      5.425870
  H     -11.304431     -2.472050      3.103861
  H      -9.931137     -3.038288     -1.296747
  H      -7.647056     -2.954459     -2.376394
  H      -5.638228     -2.584752     -0.936378
95
Coordinates from ORCA-job orca E -6422.362856486626
  N      -3.172097      3.660792      4.240497
  Mo     -3.016156      1.697403      4.682188
  N      -4.652349      0.917629      5.487417
  C      -4.888797      1.189276      6.909688
  C      -4.263069      2.521945      7.286536
  N      -2.898268      2.614309      6.704258
  C      -2.450680      4.017827      6.546422
  C      -3.139481      4.619926      5.345815
  C      -1.911750      1.838400      7.492524
  C      -0.714159      1.563392      6.610845
  N      -1.172384      1.100239      5.306826
  H      -2.601368      5.538757      5.041344
  H      -4.157444      4.958773      5.628984
  H      -1.366986      3.995116      6.378641
  H      -2.648558      4.596228      7.466951
  H      -0.085813      0.796983      7.102940
  H      -0.067336      2.461217      6.519195
  H      -2.387915      0.886777      7.765339
  H      -1.645654      2.377559      8.420051
  H      -5.972729      1.241944      7.124853
  H      -4.488148      0.380606      7.551486
  H      -4.857922      3.337827      6.855180
  H      -4.221658      2.666643      8.381170
  C      -3.620354      4.353823      3.034111
  C      -5.038186      4.986799      3.136676
  C      -6.067182      4.204962      3.939647
  O      -6.764804      3.278681      3.057254
  C      -7.984174      2.870482      3.407565
  N      -8.509782      3.195938      4.575971
  C      -9.755262      2.718073      4.847592
  N     -10.520838      1.959295      4.092150
  C      -9.983207      1.608706      2.879915
  C     -10.712194      0.800310      1.978011
  C     -10.131605      0.455885      0.775490
  C      -8.825075      0.910588      0.485200
  N      -8.116860      1.682628      1.295691
  C      -8.686080      2.029514      2.470634
  C      -0.145298      0.243116      4.720434
  C      -0.588060     -0.401294      3.427604
  C      -1.771348     -1.320033      3.700165
  O      -2.580463     -1.504476      2.535013
  C      -3.166417     -0.424365      1.986474
  N      -3.475540      0.701501      2.703462
  C      -4.390066      1.509482      2.032821
  N      -4.735407      1.504369      0.778140
  C      -4.203519      0.509609     -0.006097
  C      -4.432020      0.468422     -1.386707
  C      -3.917436     -0.602129     -2.114298
  C      -3.212445     -1.606953     -1.425366
  N      -2.981988     -1.610513     -0.113458
  C      -3.455400     -0.542885      0.596421
  C      -5.732203      0.143550      4.890184
  C      -5.869799     -1.276668      5.454999
  C      -7.116624     -1.975192      4.958872
  O      -6.976284     -2.154770      3.522217
  C      -8.086447     -2.349834      2.816060
  N      -9.267856     -2.403876      3.406467
  C     -10.346427     -2.626036      2.611246
  N     -10.370110     -2.815367      1.307385
  C      -9.151592     -2.743728      0.682324
  C      -9.059284     -2.888428     -0.721177
  C      -7.821186     -2.778978     -1.319164
  C      -6.681913     -2.534450     -0.517034
  N      -6.725366     -2.396766      0.801834
  C      -7.941291     -2.496206      1.389787
  H      -2.914174      5.182729      2.827355
  H      -3.554010      3.677227      2.176228
  H      -4.947547      5.972551      3.617831
  H      -5.428697      5.174986      2.125053
  H      -6.810074      4.847905      4.425967
  H      -5.570427      3.596615      4.711625
  H     -10.158302      3.010392      5.822722
  H     -11.709941      0.461753      2.261119
  H     -10.656739     -0.181041      0.063479
  H      -8.335661      0.622458     -0.450109
  H       0.781303      0.829011      4.553582
  H       0.126447     -0.554072      5.446620
  H       0.239640     -0.957659      2.965576
  H      -0.895351      0.386324      2.721587
  H      -2.393783     -0.925850      4.521850
  H      -1.448743     -2.333223      3.975084
  H      -4.903725      2.224239      2.673087
  H      -5.011209      1.268882     -1.850185
  H      -4.061013     -0.677712     -3.192906
  H      -2.811608     -2.462566     -1.979700
  H      -5.576492      0.080571      3.807605
  H      -6.694881      0.677870      5.043659
  H      -4.975300     -1.867794      5.199168
  H      -5.935843     -1.244806      6.554396
  H      -8.022407     -1.382981      5.153176
  H      -7.250035     -2.968077      5.414697
  H     -11.308380     -2.640632      3.133552
  H      -9.970168     -3.074372     -1.292685
  H      -7.706721     -2.877466     -2.399818
  H      -5.697433     -2.447593     -0.985307
95
Coordinates from ORCA-job orca E -6422.364486521740
  N      -3.163806      3.671222      4.223965
  Mo     -3.042644      1.713352      4.675023
  N      -4.700635      0.961078      5.462489
  C      -4.955763      1.247870      6.878350
  C      -4.313307      2.571918      7.256547
  N      -2.938090      2.635506      6.694948
  C      -2.459723      4.028616      6.534404
  C      -3.122746      4.637313      5.322889
  C      -1.979744      1.844811      7.502798
  C      -0.771962      1.545068      6.643595
  N      -1.214357      1.097614      5.330541
  H      -2.562742      5.542733      5.017743
  H      -4.136087      4.999484      5.593095
  H      -1.375042      3.981087      6.378750
  H      -2.655517      4.617229      7.448877
  H      -0.171007      0.762540      7.145197
  H      -0.102161      2.427920      6.568933
  H      -2.478868      0.903466      7.770118
  H      -1.720319      2.381969      8.433303
  H      -6.041993      1.320352      7.074944
  H      -4.579626      0.437790      7.533101
  H      -4.886324      3.395840      6.811346
  H      -4.285546      2.722083      8.350800
  C      -3.585650      4.363468      3.007725
  C      -4.988024      5.030346      3.093866
  C      -6.034975      4.276195      3.899762
  O      -6.738558      3.356699      3.015056
  C      -7.895491      2.843783      3.434487
  N      -8.341019      3.062804      4.659942
  C      -9.522051      2.476375      5.001008
  N     -10.289738      1.699847      4.266814
  C      -9.833389      1.458696      2.996143
  C     -10.572167      0.641008      2.111375
  C     -10.071537      0.407590      0.847779
  C      -8.835112      0.983775      0.478212
  N      -8.123557      1.771592      1.270330
  C      -8.613229      2.006031      2.507192
  C      -0.179929      0.248652      4.743944
  C      -0.612502     -0.400991      3.449956
  C      -1.791398     -1.325831      3.719944
  O      -2.597435     -1.516855      2.553697
  C      -3.169785     -0.437107      1.990719
  N      -3.473050      0.698354      2.695675
  C      -4.375135      1.508555      2.011143
  N      -4.710769      1.494736      0.753479
  C      -4.181476      0.489085     -0.017773
  C      -4.397726      0.438727     -1.400224
  C      -3.889657     -0.644296     -2.113741
  C      -3.203976     -1.652258     -1.409699
  N      -2.983690     -1.646120     -0.096134
  C      -3.449281     -0.565913      0.599917
  C      -5.779077      0.191625      4.857629
  C      -5.924580     -1.226752      5.424627
  C      -7.171392     -1.922005      4.925434
  O      -7.026757     -2.097305      3.488520
  C      -8.131448     -2.329676      2.785183
  N      -9.305417     -2.440977      3.381754
  C     -10.377679     -2.702479      2.590539
  N     -10.401343     -2.877745      1.284347
  C      -9.190594     -2.746790      0.653295
  C      -9.099771     -2.872168     -0.752387
  C      -7.870171     -2.704324     -1.354796
  C      -6.737821     -2.421265     -0.555449
  N      -6.780164     -2.300204      0.764886
  C      -7.987848     -2.456097      1.357252
  H      -2.854669      5.170165      2.799700
  H      -3.529757      3.674950      2.158711
  H      -4.878256      6.019547      3.563795
  H      -5.370860      5.213753      2.078562
  H      -6.772209      4.933596      4.375769
  H      -5.553413      3.670622      4.683469
  H      -9.862063      2.685148      6.020590
  H     -11.512415      0.206678      2.454027
  H     -10.605079     -0.233612      0.146439
  H      -8.404185      0.782187     -0.506927
  H       0.742224      0.842419      4.579569
  H       0.096582     -0.547001      5.470075
  H       0.221354     -0.953588      2.994536
  H      -0.920462      0.382776      2.739990
  H      -2.418443     -0.932948      4.538400
  H      -1.464820     -2.336964      3.997754
  H      -4.890231      2.233595      2.638883
  H      -4.963664      1.241622     -1.875700
  H      -4.024731     -0.727843     -3.192865
  H      -2.810689     -2.518542     -1.952626
  H      -5.613962      0.124201      3.776903
  H      -6.740993      0.729548      5.001014
  H      -5.031472     -1.821038      5.171262
  H      -5.992189     -1.192835      6.523796
  H      -8.076687     -1.328341      5.118325
  H      -7.309246     -2.914624      5.380239
  H     -11.334014     -2.766173      3.119061
  H     -10.004698     -3.090445     -1.322235
  H      -7.757214     -2.785807     -2.437014
  H      -5.760750     -2.288666     -1.028711
95
Coordinates from ORCA-job orca E -6422.365685548914
  N      -3.173524      3.679424      4.208498
  Mo     -3.083781      1.713995      4.654935
  N      -4.749136      0.975450      5.444447
  C      -5.009791      1.277904      6.857018
  C      -4.353575      2.594634      7.232695
  N      -2.974545      2.633589      6.678955
  C      -2.469413      4.018596      6.524284
  C      -3.116059      4.642245      5.310837
  C      -2.038566      1.826146      7.492877
  C      -0.829260      1.511998      6.641552
  N      -1.260875      1.079289      5.316239
  H      -2.536574      5.536659      5.009863
  H      -4.123719      5.021883      5.575780
  H      -1.384831      3.952773      6.373575
  H      -2.658553      4.607890      7.439542
  H      -0.246123      0.716846      7.144653
  H      -0.146285      2.385203      6.581921
  H      -2.552582      0.891297      7.755177
  H      -1.777528      2.358205      8.425826
  H      -6.096118      1.365157      7.043274
  H      -4.648478      0.468190      7.520384
  H      -4.913568      3.424760      6.781699
  H      -4.330350      2.747911      8.326531
  C      -3.573754      4.386959      2.991719
  C      -4.961369      5.093482      3.078930
  C      -6.036335      4.357718      3.867026
  O      -6.750284      3.464847      2.969629
  C      -7.854270      2.873657      3.425320
  N      -8.249546      3.021891      4.679060
  C      -9.371101      2.345218      5.051477
  N     -10.121349      1.544983      4.323012
  C      -9.716848      1.384227      3.022115
  C     -10.441687      0.551662      2.138778
  C      -9.983882      0.397726      0.846731
  C      -8.806988      1.070956      0.444674
  N      -8.115806      1.879496      1.232657
  C      -8.563780      2.032806      2.499130
  C      -0.208146      0.246227      4.737478
  C      -0.625512     -0.408522      3.442259
  C      -1.797808     -1.339731      3.710153
  O      -2.584578     -1.527786      2.534976
  C      -3.130818     -0.432577      1.976965
  N      -3.417758      0.705502      2.688576
  C      -4.305115      1.531059      2.003733
  N      -4.639974      1.528403      0.747006
  C      -4.123173      0.518879     -0.030259
  C      -4.336262      0.480097     -1.412899
  C      -3.846289     -0.609728     -2.130411
  C      -3.182221     -1.632545     -1.428450
  N      -2.963211     -1.635283     -0.114309
  C      -3.409666     -0.549916      0.583931
  C      -5.826890      0.188937      4.855579
  C      -5.960707     -1.225280      5.436902
  C      -7.212982     -1.926677      4.958266
  O      -7.087588     -2.104039      3.518775
  C      -8.191865     -2.362997      2.821066
  N      -9.361682     -2.508932      3.418376
  C     -10.429026     -2.785020      2.624773
  N     -10.451397     -2.950611      1.316888
  C      -9.244106     -2.790277      0.686143
  C      -9.148130     -2.906280     -0.720877
  C      -7.923736     -2.698936     -1.320350
  C      -6.801376     -2.386052     -0.517674
  N      -6.847674     -2.277895      0.802523
  C      -8.049605     -2.474483      1.392705
  H      -2.825201      5.176653      2.784556
  H      -3.531895      3.701370      2.139650
  H      -4.830568      6.077292      3.555011
  H      -5.329018      5.293845      2.062027
  H      -6.763164      5.031766      4.338162
  H      -5.583560      3.730615      4.649729
  H      -9.671556      2.490544      6.094221
  H     -11.334727      0.043674      2.504353
  H     -10.508412     -0.249024      0.143472
  H      -8.404105      0.930161     -0.561766
  H       0.708893      0.849844      4.580782
  H       0.075245     -0.547812      5.463995
  H       0.215886     -0.956370      2.994274
  H      -0.935579      0.369018      2.727563
  H      -2.432272     -0.945162      4.520892
  H      -1.470039     -2.348559      3.994106
  H      -4.816023      2.257483      2.627997
  H      -4.887340      1.294944     -1.885503
  H      -3.979789     -0.686536     -3.210130
  H      -2.804538     -2.503820     -1.974543
  H      -5.670956      0.111818      3.774376
  H      -6.788236      0.719477      5.005114
  H      -5.068167     -1.817066      5.177412
  H      -6.015293     -1.182563      6.536430
  H      -8.118461     -1.337442      5.163608
  H      -7.338475     -2.918488      5.417918
  H     -11.383387     -2.870683      3.153361
  H     -10.045752     -3.148156     -1.292537
  H      -7.806856     -2.770647     -2.402793
  H      -5.828514     -2.217362     -0.986429
95
Coordinates from ORCA-job orca E -6422.367384357892
  N      -3.163443      3.660071      4.200912
  Mo     -3.090321      1.705304      4.670362
  N      -4.766422      0.977189      5.445633
  C      -5.050494      1.300849      6.848422
  C      -4.392475      2.619002      7.217776
  N      -3.004057      2.641083      6.685856
  C      -2.482353      4.018815      6.520610
  C      -3.106751      4.635955      5.291789
  C      -2.088365      1.831238      7.522120
  C      -0.866536      1.497967      6.695002
  N      -1.278876      1.073365      5.363121
  H      -2.512525      5.519073      4.986260
  H      -4.112286      5.032094      5.540218
  H      -1.397102      3.937756      6.383688
  H      -2.675554      4.621518      7.426281
  H      -0.305151      0.693657      7.208512
  H      -0.168195      2.360574      6.650190
  H      -2.616824      0.903995      7.782549
  H      -1.838672      2.367348      8.455784
  H      -6.139745      1.396268      7.013528
  H      -4.705516      0.498931      7.529894
  H      -4.939076      3.447104      6.747695
  H      -4.385524      2.785357      8.309922
  C      -3.538561      4.354201      2.967763
  C      -4.906832      5.095619      3.022831
  C      -6.014856      4.407921      3.804947
  O      -6.746186      3.537909      2.897807
  C      -7.797247      2.879977      3.385905
  N      -8.117706      2.951338      4.667514
  C      -9.187742      2.211692      5.072278
  N      -9.951104      1.417647      4.351130
  C      -9.626626      1.339846      3.020458
  C     -10.377273      0.525583      2.141817
  C     -10.000956      0.456976      0.816397
  C      -8.881623      1.199754      0.375879
  N      -8.171336      1.996472      1.159948
  C      -8.535979      2.061903      2.460610
  C      -0.216891      0.260399      4.774948
  C      -0.626542     -0.383857      3.470021
  C      -1.792950     -1.329051      3.721062
  O      -2.585857     -1.517166      2.546153
  C      -3.158165     -0.434633      1.987516
  N      -3.477184      0.694264      2.699408
  C      -4.395296      1.491055      2.020896
  N      -4.733204      1.479292      0.764262
  C      -4.183280      0.490107     -0.015825
  C      -4.393210      0.449417     -1.399143
  C      -3.869156     -0.622280     -2.119534
  C      -3.176854     -1.628508     -1.420079
  N      -2.959302     -1.629070     -0.105893
  C      -3.436608     -0.558378      0.595390
  C      -5.828462      0.174380      4.852421
  C      -5.946159     -1.238281      5.441237
  C      -7.188199     -1.955601      4.962352
  O      -7.059802     -2.121455      3.522570
  C      -8.163098     -2.403729      2.834520
  N      -9.317989     -2.592683      3.447999
  C     -10.392445     -2.872069      2.665798
  N     -10.435112     -2.997090      1.353940
  C      -9.242602     -2.793542      0.707446
  C      -9.171403     -2.862589     -0.703667
  C      -7.962618     -2.613074     -1.318841
  C      -6.831101     -2.303533     -0.527784
  N      -6.854863     -2.235549      0.796063
  C      -8.041682     -2.474980      1.401689
  H      -2.768054      5.121583      2.755999
  H      -3.503852      3.651169      2.129831
  H      -4.753533      6.083714      3.482456
  H      -5.256617      5.286493      1.997437
  H      -6.726593      5.113093      4.254252
  H      -5.598458      3.780422      4.607688
  H      -9.428242      2.294901      6.137141
  H     -11.225960     -0.034984      2.534896
  H     -10.548170     -0.172904      0.114612
  H      -8.545392      1.131223     -0.662538
  H       0.691530      0.878433      4.623895
  H       0.077224     -0.537840      5.492168
  H       0.221636     -0.919117      3.019875
  H      -0.939492      0.399305      2.762505
  H      -2.430633     -0.953610      4.538529
  H      -1.453186     -2.337877      3.990968
  H      -4.928079      2.201934      2.648920
  H      -4.968210      1.248659     -1.869881
  H      -3.998753     -0.699204     -3.199753
  H      -2.774885     -2.487464     -1.968202
  H      -5.661779      0.090951      3.772980
  H      -6.797979      0.692956      4.989185
  H      -5.046205     -1.820414      5.184583
  H      -6.003582     -1.191121      6.540360
  H      -8.100630     -1.376076      5.167216
  H      -7.304582     -2.949384      5.420145
  H     -11.334735     -2.995622      3.208482
  H     -10.075442     -3.101301     -1.266060
  H      -7.865214     -2.648468     -2.405022
  H      -5.871197     -2.102571     -1.011032
95
Coordinates from ORCA-job orca E -6422.368444374444
  N      -3.151991      3.627483      4.194741
  Mo     -3.094024      1.675311      4.680836
  N      -4.774094      0.948748      5.448412
  C      -5.077676      1.292700      6.841830
  C      -4.418995      2.613401      7.203142
  N      -3.023758      2.623173      6.689165
  C      -2.490831      3.995988      6.519600
  C      -3.096960      4.610389      5.279151
  C      -2.122260      1.809046      7.538439
  C      -0.891978      1.460585      6.727522
  N      -1.291072      1.044600      5.389033
  H      -2.490224      5.484923      4.973448
  H      -4.101265      5.018050      5.513697
  H      -1.404900      3.906447      6.394558
  H      -2.689004      4.605725      7.419441
  H      -0.348778      0.646847      7.245598
  H      -0.180474      2.313311      6.694907
  H      -2.660786      0.887297      7.797125
  H      -1.878509      2.346581      8.472757
  H      -6.169333      1.393756      6.988427
  H      -4.746159      0.498694      7.539203
  H      -4.956436      3.437630      6.715979
  H      -4.425949      2.792695      8.293354
  C      -3.497460      4.312994      2.948000
  C      -4.845665      5.088209      2.968579
  C      -5.994321      4.446172      3.729539
  O      -6.732133      3.583870      2.817555
  C      -7.781789      2.930227      3.317521
  N      -8.110117      3.046599      4.593799
  C      -9.182329      2.322725      5.019524
  N      -9.946757      1.509390      4.322703
  C      -9.620673      1.388351      2.995890
  C     -10.379488      0.553470      2.144110
  C     -10.005140      0.439212      0.821858
  C      -8.882427      1.160893      0.356888
  N      -8.164273      1.979081      1.114128
  C      -8.524037      2.086266      2.414571
  C      -0.217747      0.253821      4.795705
  C      -0.624790     -0.367524      3.478355
  C      -1.792335     -1.317648      3.707650
  O      -2.589951     -1.487031      2.531511
  C      -3.176711     -0.399239      1.995712
  N      -3.505349      0.713121      2.730595
  C      -4.442419      1.509789      2.077090
  N      -4.793699      1.515942      0.824369
  C      -4.237037      0.548669      0.020255
  C      -4.460643      0.530751     -1.360808
  C      -3.926565     -0.518360     -2.107074
  C      -3.211000     -1.526091     -1.433901
  N      -2.980429     -1.548982     -0.122177
  C      -3.466669     -0.499147      0.604692
  C      -5.812921      0.113545      4.860111
  C      -5.911181     -1.294610      5.462206
  C      -7.146770     -2.020924      4.981250
  O      -7.016653     -2.175655      3.541054
  C      -8.123070     -2.454267      2.857888
  N      -9.272352     -2.648381      3.480372
  C     -10.354808     -2.915130      2.705047
  N     -10.408873     -3.030490      1.393041
  C      -9.221167     -2.827753      0.737685
  C      -9.162894     -2.889524     -0.673977
  C      -7.961724     -2.628922     -1.299323
  C      -6.824669     -2.316569     -0.517341
  N      -6.834834     -2.261106      0.807568
  C      -8.014342     -2.512638      1.423211
  H      -2.707689      5.060650      2.733802
  H      -3.469179      3.598839      2.119342
  H      -4.674143      6.077964      3.417804
  H      -5.165901      5.274532      1.932257
  H      -6.693779      5.187801      4.138761
  H      -5.626112      3.824841      4.560146
  H      -9.425357      2.440776      6.080502
  H     -11.234384      0.015272      2.554718
  H     -10.559683     -0.205730      0.139411
  H      -8.553669      1.058245     -0.681343
  H       0.683807      0.884078      4.653654
  H       0.086023     -0.550605      5.501400
  H       0.224353     -0.893590      3.019319
  H      -0.936086      0.429208      2.784988
  H      -2.429353     -0.961370      4.534860
  H      -1.450054     -2.330927      3.956936
  H      -4.963545      2.216812      2.723576
  H      -5.053002      1.329451     -1.810484
  H      -4.065288     -0.576311     -3.187322
  H      -2.801311     -2.368006     -2.002456
  H      -5.637179      0.020119      3.782623
  H      -6.792862      0.614290      4.984774
  H      -5.004443     -1.869265      5.212140
  H      -5.973807     -1.240894      6.560715
  H      -8.062384     -1.446354      5.186354
  H      -7.258167     -3.017228      5.434915
  H     -11.293993     -3.033830      3.254318
  H     -10.071686     -3.128990     -1.228671
  H      -7.874903     -2.656025     -2.386657
  H      -5.871950     -2.100214     -1.008206
95
Coordinates from ORCA-job orca E -6422.369553021033
  N      -3.163532      3.616112      4.184830
  Mo     -3.127742      1.662625      4.687564
  N      -4.814300      0.943142      5.450869
  C      -5.133726      1.312715      6.834432
  C      -4.468205      2.633097      7.184774
  N      -3.067302      2.624126      6.687326
  C      -2.517368      3.989711      6.514977
  C      -3.102930      4.605331      5.263615
  C      -2.183776      1.803400      7.547367
  C      -0.947476      1.438663      6.751386
  N      -1.331089      1.031656      5.403375
  H      -2.477791      5.467157      4.958801
  H      -4.103389      5.029480      5.484022
  H      -1.430982      3.888122      6.401750
  H      -2.717615      4.606141      7.409785
  H      -0.424372      0.614644      7.274321
  H      -0.223048      2.280855      6.732309
  H      -2.733159      0.887808      7.804778
  H      -1.942496      2.341643      8.481870
  H      -6.226705      1.425268      6.962521
  H      -4.819664      0.526809      7.549148
  H      -4.994089      3.453787      6.678704
  H      -4.488147      2.828100      8.272280
  C      -3.478361      4.295081      2.927350
  C      -4.803166      5.109484      2.932139
  C      -5.973800      4.502941      3.688665
  O      -6.731154      3.652127      2.783885
  C      -7.736032      2.950726      3.310635
  N      -8.013238      3.021510      4.602333
  C      -9.034674      2.241233      5.052955
  N      -9.795923      1.415922      4.365941
  C      -9.528447      1.349927      3.022343
  C     -10.296570      0.515185      2.178089
  C      -9.985946      0.465506      0.835812
  C      -8.920461      1.254098      0.343072
  N      -8.195587      2.070618      1.094322
  C      -8.489207      2.110232      2.415289
  C      -0.232627      0.276672      4.812808
  C      -0.612469     -0.337649      3.482721
  C      -1.764074     -1.313272      3.685547
  O      -2.544375     -1.481340      2.498275
  C      -3.149434     -0.399602      1.968851
  N      -3.502855      0.703443      2.708780
  C      -4.456249      1.484244      2.056770
  N      -4.812069      1.484628      0.806515
  C      -4.235471      0.531587     -0.002217
  C      -4.461837      0.513885     -1.382022
  C      -3.904487     -0.519519     -2.133975
  C      -3.164268     -1.512055     -1.465420
  N      -2.929909     -1.534325     -0.154328
  C      -3.438320     -0.498551      0.577563
  C      -5.837944      0.081061      4.874581
  C      -5.919723     -1.324989      5.485160
  C      -7.157137     -2.052977      5.009084
  O      -7.037493     -2.192372      3.565733
  C      -8.143442     -2.476308      2.883661
  N      -9.288413     -2.695193      3.506225
  C     -10.371027     -2.955998      2.728978
  N     -10.428944     -3.048918      1.415243
  C      -9.244478     -2.827965      0.759914
  C      -9.188058     -2.871149     -0.652979
  C      -7.990811     -2.590758     -1.276496
  C      -6.855711     -2.276754     -0.491796
  N      -6.863704     -2.239719      0.833542
  C      -8.039118     -2.512660      1.447847
  H      -2.669140      5.018626      2.703314
  H      -3.468386      3.570094      2.106629
  H      -4.608726      6.097996      3.374795
  H      -5.106971      5.296510      1.890874
  H      -6.653645      5.272390      4.081553
  H      -5.634138      3.880249      4.529202
  H      -9.233231      2.317312      6.127052
  H     -11.110621     -0.068419      2.609229
  H     -10.551209     -0.171658      0.155127
  H      -8.650025      1.212836     -0.715794
  H       0.656273      0.928498      4.688731
  H       0.082229     -0.529334      5.511652
  H       0.252213     -0.841976      3.027899
  H      -0.930850      0.460657      2.794450
  H      -2.415907     -0.981590      4.511227
  H      -1.403930     -2.322987      3.923960
  H      -4.978225      2.190639      2.702760
  H      -5.074255      1.300008     -1.827115
  H      -4.043731     -0.576617     -3.214175
  H      -2.736931     -2.342488     -2.038155
  H      -5.662405     -0.018350      3.797358
  H      -6.825352      0.565934      4.998483
  H      -5.010944     -1.895454      5.233769
  H      -5.978648     -1.268253      6.583763
  H      -8.071927     -1.482265      5.227788
  H      -7.262118     -3.054021      5.453732
  H     -11.306338     -3.096543      3.279396
  H     -10.095975     -3.112813     -1.208606
  H      -7.905040     -2.603975     -2.364211
  H      -5.905509     -2.043414     -0.978909
95
Coordinates from ORCA-job orca E -6422.370187962036
  N      -3.160140      3.607753      4.174857
  Mo     -3.148693      1.657228      4.686477
  N      -4.845744      0.951270      5.438875
  C      -5.181027      1.337466      6.813627
  C      -4.505229      2.653453      7.160391
  N      -3.098622      2.624804      6.681247
  C      -2.526689      3.981153      6.508976
  C      -3.090341      4.600856      5.249674
  C      -2.237247      1.794770      7.554325
  C      -0.995730      1.413025      6.775601
  N      -1.364720      1.017470      5.421320
  H      -2.446805      5.449785      4.946627
  H      -4.084334      5.044336      5.460368
  H      -1.440915      3.862180      6.406804
  H      -2.726148      4.604624      7.399115
  H      -0.492866      0.578646      7.302498
  H      -0.257845      2.243754      6.769805
  H      -2.802072      0.887360      7.807216
  H      -2.000276      2.331905      8.490559
  H      -6.274453      1.464718      6.923117
  H      -4.888523      0.554952      7.541316
  H      -5.015310      3.474214      6.638705
  H      -4.537834      2.859125      8.245588
  C      -3.450609      4.284423      2.911797
  C      -4.754213      5.131936      2.905611
  C      -5.946300      4.553338      3.651325
  O      -6.721596      3.725297      2.740531
  C      -7.690559      2.984727      3.283021
  N      -7.920231      3.013253      4.585764
  C      -8.892459      2.183464      5.056135
  N      -9.646825      1.344448      4.378849
  C      -9.429511      1.321134      3.024909
  C     -10.193239      0.471289      2.192300
  C      -9.934307      0.464739      0.838451
  C      -8.925564      1.311447      0.323729
  N      -8.206234      2.141504      1.064740
  C      -8.447111      2.138229      2.396544
  C      -0.256953      0.281559      4.824167
  C      -0.628352     -0.322106      3.486688
  C      -1.765037     -1.316810      3.677927
  O      -2.541347     -1.479810      2.488324
  C      -3.159429     -0.398732      1.975308
  N      -3.508958      0.694283      2.731023
  C      -4.464181      1.485375      2.094617
  N      -4.836099      1.493402      0.849090
  C      -4.268462      0.547887      0.025813
  C      -4.511261      0.542614     -1.351264
  C      -3.957249     -0.479966     -2.120339
  C      -3.203329     -1.474797     -1.470593
  N      -2.953231     -1.508881     -0.162767
  C      -3.459398     -0.483658      0.586046
  C      -5.857743      0.076064      4.863233
  C      -5.926269     -1.326063      5.485948
  C      -7.158861     -2.069998      5.020012
  O      -7.046524     -2.209299      3.575614
  C      -8.150178     -2.507532      2.895510
  N      -9.289761     -2.750745      3.519150
  C     -10.369329     -3.025046      2.742222
  N     -10.428906     -3.107729      1.427690
  C      -9.249594     -2.862304      0.771480
  C      -9.194930     -2.894342     -0.641962
  C      -8.002964     -2.591071     -1.265178
  C      -6.871941     -2.263916     -0.480010
  N      -6.878523     -2.235807      0.845524
  C      -8.048253     -2.532706      1.459570
  H      -2.621033      4.983775      2.684341
  H      -3.458047      3.551591      2.097715
  H      -4.538772      6.113851      3.353288
  H      -5.044098      5.329534      1.862272
  H      -6.608959      5.341352      4.037567
  H      -5.631487      3.924095      4.495617
  H      -9.052418      2.227854      6.138477
  H     -10.962080     -0.158277      2.641462
  H     -10.495123     -0.183927      0.165485
  H      -8.695945      1.303769     -0.745273
  H       0.624086      0.945463      4.707627
  H       0.067847     -0.528243      5.513993
  H       0.243294     -0.809073      3.026241
  H      -0.956865      0.480196      2.807604
  H      -2.421647     -1.005708      4.507233
  H      -1.390578     -2.324624      3.902167
  H      -4.973089      2.190956      2.751581
  H      -5.132898      1.330010     -1.781014
  H      -4.108796     -0.526778     -3.199360
  H      -2.778245     -2.296991     -2.056694
  H      -5.675504     -0.029038      3.787878
  H      -6.852901      0.549677      4.978117
  H      -5.014053     -1.891785      5.236995
  H      -5.981978     -1.259392      6.584144
  H      -8.078516     -1.510213      5.245613
  H      -7.248768     -3.072084      5.465194
  H     -11.300464     -3.186769      3.293755
  H     -10.099864     -3.146460     -1.197891
  H      -7.918384     -2.596035     -2.353040
  H      -5.926711     -2.010641     -0.966760
95
Coordinates from ORCA-job orca E -6422.370631424014
  N      -3.163892      3.579579      4.166140
  Mo     -3.153065      1.629058      4.700396
  N      -4.851043      0.912844      5.442500
  C      -5.210520      1.319719      6.804534
  C      -4.542985      2.643579      7.138175
  N      -3.130449      2.614979      6.681240
  C      -2.556806      3.969741      6.506410
  C      -3.100074      4.581450      5.233489
  C      -2.280073      1.791527      7.569623
  C      -1.027854      1.409611      6.810419
  N      -1.374525      1.012174      5.450620
  H      -2.444651      5.422426      4.933179
  H      -4.092966      5.034408      5.428274
  H      -1.469306      3.851020      6.421776
  H      -2.769672      4.600023      7.388737
  H      -0.531685      0.575713      7.344765
  H      -0.291349      2.241320      6.811873
  H      -2.845653      0.884468      7.821889
  H      -2.053901      2.334571      8.505195
  H      -6.305876      1.449816      6.890965
  H      -4.933921      0.548925      7.551109
  H      -5.048818      3.449737      6.590252
  H      -4.595833      2.870763      8.218332
  C      -3.428029      4.241351      2.892428
  C      -4.711691      5.119549      2.868649
  C      -5.924086      4.574608      3.608250
  O      -6.725040      3.757947      2.709514
  C      -7.705830      3.042014      3.265623
  N      -7.931625      3.089019      4.568085
  C      -8.908675      2.276479      5.055245
  N      -9.676607      1.437372      4.392450
  C      -9.467790      1.398556      3.037407
  C     -10.246946      0.547974      2.219283
  C     -10.008216      0.536019      0.861855
  C      -9.003352      1.378845      0.331121
  N      -8.261658      2.197719      1.059692
  C      -8.481657      2.199198      2.393781
  C      -0.240750      0.324501      4.847839
  C      -0.582510     -0.261765      3.493873
  C      -1.678489     -1.306723      3.651740
  O      -2.434280     -1.471710      2.450023
  C      -3.116659     -0.420195      1.960380
  N      -3.512301      0.642196      2.734356
  C      -4.505916      1.401289      2.116441
  N      -4.906270      1.393599      0.880643
  C      -4.309224      0.482275      0.040289
  C      -4.581796      0.473675     -1.330869
  C      -3.982880     -0.505556     -2.122377
  C      -3.154067     -1.456384     -1.498463
  N      -2.876327     -1.488237     -0.196313
  C      -3.430375     -0.504105      0.574790
  C      -5.836721      0.008328      4.868956
  C      -5.881789     -1.394062      5.496025
  C      -7.110879     -2.151114      5.035190
  O      -7.016530     -2.271701      3.587167
  C      -8.127498     -2.540468      2.906068
  N      -9.272247     -2.774626      3.525579
  C     -10.357923     -3.011904      2.743876
  N     -10.419647     -3.064367      1.428140
  C      -9.235507     -2.831363      0.776206
  C      -9.182202     -2.839487     -0.637541
  C      -7.983748     -2.555163     -1.256635
  C      -6.845726     -2.266758     -0.466860
  N      -6.851188     -2.258876      0.859352
  C      -8.026962     -2.541660      1.469431
  H      -2.583826      4.919532      2.653132
  H      -3.452645      3.495305      2.089514
  H      -4.480055      6.096661      3.318937
  H      -4.981844      5.325285      1.821328
  H      -6.563166      5.389378      3.978769
  H      -5.635314      3.946434      4.460577
  H      -9.061743      2.336009      6.138008
  H     -11.012696     -0.074572      2.683644
  H     -10.579726     -0.111878      0.196574
  H      -8.799005      1.376976     -0.742955
  H       0.619550      1.018375      4.751810
  H       0.104867     -0.489137      5.522706
  H       0.309486     -0.703764      3.026981
  H      -0.937254      0.544072      2.832001
  H      -2.353896     -1.046581      4.482727
  H      -1.262378     -2.303613      3.850603
  H      -5.023192      2.083778      2.789821
  H      -5.258570      1.226207     -1.739207
  H      -4.153856     -0.551234     -3.198494
  H      -2.689625     -2.243991     -2.102103
  H      -5.647278     -0.095931      3.794865
  H      -6.846653      0.457343      4.976798
  H      -4.964022     -1.950054      5.246949
  H      -5.936083     -1.326126      6.594277
  H      -8.033111     -1.605583      5.281653
  H      -7.181694     -3.161244      5.465154
  H     -11.292027     -3.171291      3.291885
  H     -10.093298     -3.060825     -1.195535
  H      -7.899079     -2.546108     -2.344459
  H      -5.894725     -2.027143     -0.948564
95
Coordinates from ORCA-job orca E -6422.371297144387
  N      -3.152281      3.557763      4.164314
  Mo     -3.179834      1.613064      4.715632
  N      -4.892862      0.921610      5.446333
  C      -5.267697      1.353840      6.795904
  C      -4.578037      2.668406      7.122919
  N      -3.160480      2.607649      6.686538
  C      -2.555877      3.948091      6.509341
  C      -3.070822      4.565119      5.225795
  C      -2.339028      1.765043      7.585945
  C      -1.085319      1.348261      6.844641
  N      -1.422065      0.969395      5.478167
  H      -2.388299      5.384825      4.926964
  H      -4.051602      5.048367      5.408454
  H      -1.470515      3.804661      6.437990
  H      -2.764341      4.588866      7.385204
  H      -0.622029      0.497154      7.381918
  H      -0.323730      2.157175      6.859804
  H      -2.930639      0.873584      7.833708
  H      -2.110251      2.303629      8.523436
  H      -6.361361      1.509222      6.861057
  H      -5.022108      0.587296      7.557643
  H      -5.059981      3.475936      6.555970
  H      -4.643187      2.911424      8.198999
  C      -3.379541      4.210198      2.878252
  C      -4.637957      5.121120      2.820344
  C      -5.875780      4.613607      3.544279
  O      -6.675209      3.783699      2.652931
  C      -7.638762      3.056747      3.226622
  N      -7.855253      3.125844      4.529610
  C      -8.814686      2.310075      5.043533
  N      -9.573409      1.443373      4.406732
  C      -9.378320      1.381416      3.050590
  C     -10.152158      0.498822      2.262053
  C      -9.939726      0.469042      0.900864
  C      -8.965675      1.326008      0.337202
  N      -8.224724      2.170864      1.038326
  C      -8.416874      2.189508      2.377433
  C      -0.284049      0.292219      4.871561
  C      -0.607683     -0.258673      3.497336
  C      -1.717927     -1.295270      3.603981
  O      -2.458975     -1.416698      2.386434
  C      -3.151382     -0.357451      1.927218
  N      -3.547478      0.684471      2.726504
  C      -4.544577      1.457982      2.134139
  N      -4.958252      1.475345      0.903204
  C      -4.370234      0.579809      0.039635
  C      -4.659227      0.597423     -1.328134
  C      -4.068461     -0.365212     -2.146056
  C      -3.230912     -1.326591     -1.550840
  N      -2.935319     -1.381942     -0.253295
  C      -3.481478     -0.414011      0.544085
  C      -5.864565     -0.000923      4.880100
  C      -5.902658     -1.392767      5.530258
  C      -7.117160     -2.169721      5.063543
  O      -7.006632     -2.302188      3.618337
  C      -8.112240     -2.572529      2.930899
  N      -9.260411     -2.801909      3.545255
  C     -10.341045     -3.045709      2.758805
  N     -10.394896     -3.105995      1.443145
  C      -9.206720     -2.878554      0.796623
  C      -9.144263     -2.903730     -0.616325
  C      -7.940456     -2.632309     -1.230838
  C      -6.806580     -2.338955     -0.437200
  N      -6.820672     -2.314527      0.889208
  C      -8.001838     -2.585432      1.494777
  H      -2.511159      4.857036      2.638004
  H      -3.420032      3.453490      2.086705
  H      -4.391025      6.096640      3.266006
  H      -4.883216      5.322797      1.766108
  H      -6.508052      5.450147      3.877095
  H      -5.616298      4.007713      4.421271
  H      -8.959702      2.391762      6.125969
  H     -10.895326     -0.131253      2.752294
  H     -10.509677     -0.201095      0.256453
  H      -8.792014      1.314982     -0.743075
  H       0.579295      0.985695      4.801880
  H       0.050091     -0.538325      5.531458
  H       0.288776     -0.696954      3.035482
  H      -0.941647      0.567689      2.850444
  H      -2.402264     -1.055303      4.433393
  H      -1.314489     -2.302242      3.776112
  H      -5.036962      2.140431      2.827951
  H      -5.343225      1.355787     -1.712925
  H      -4.253435     -0.390859     -3.220523
  H      -2.772490     -2.101428     -2.175207
  H      -5.663958     -0.121974      3.809770
  H      -6.880496      0.438663      4.969041
  H      -4.975919     -1.943604      5.303747
  H      -5.973395     -1.307191      6.626354
  H      -8.048072     -1.632572      5.295970
  H      -7.179585     -3.177810      5.499636
  H     -11.277463     -3.207267      3.302023
  H     -10.052123     -3.131123     -1.177234
  H      -7.847983     -2.638948     -2.318048
  H      -5.851030     -2.111721     -0.915988
95
Coordinates from ORCA-job orca E -6422.371693815585
  N      -3.157097      3.537752      4.151704
  Mo     -3.190824      1.599431      4.709458
  N      -4.910550      0.915470      5.433268
  C      -5.296081      1.360115      6.775584
  C      -4.603246      2.673809      7.100127
  N      -3.181972      2.600048      6.676937
  C      -2.563632      3.934576      6.497008
  C      -3.065287      4.550519      5.206993
  C      -2.377841      1.752161      7.588368
  C      -1.118515      1.322462      6.863153
  N      -1.439847      0.956872      5.490198
  H      -2.371717      5.359572      4.904907
  H      -4.039484      5.049165      5.383736
  H      -1.479499      3.779774      6.433623
  H      -2.771489      4.582145      7.367879
  H      -0.672869      0.463207      7.402656
  H      -0.346829      2.121706      6.893922
  H      -2.981141      0.867143      7.830660
  H      -2.156581      2.290281      8.527833
  H      -6.389263      1.521664      6.829865
  H      -5.061352      0.598396      7.545213
  H      -5.074652      3.481247      6.524264
  H      -4.675847      2.923938      8.174012
  C      -3.376224      4.181871      2.857936
  C      -4.617124      5.116652      2.786225
  C      -5.866933      4.649974      3.515510
  O      -6.681776      3.823977      2.632876
  C      -7.628201      3.088215      3.223401
  N      -7.810476      3.150131      4.532577
  C      -8.755668      2.331991      5.067219
  N      -9.522822      1.460658      4.447426
  C      -9.360434      1.401470      3.086754
  C     -10.141659      0.507650      2.318721
  C      -9.961808      0.476302      0.952817
  C      -9.017239      1.347289      0.362707
  N      -8.272858      2.207885      1.043742
  C      -8.426996      2.222630      2.389319
  C      -0.283653      0.311725      4.881125
  C      -0.589945     -0.234832      3.501729
  C      -1.683791     -1.289495      3.598643
  O      -2.419940     -1.419233      2.378632
  C      -3.130610     -0.367101      1.929717
  N      -3.533342      0.666120      2.736978
  C      -4.546801      1.428044      2.160333
  N      -4.969939      1.448889      0.932392
  C      -4.379267      0.564097      0.058700
  C      -4.679085      0.586306     -1.306985
  C      -4.084579     -0.365965     -2.134664
  C      -3.233143     -1.322239     -1.551488
  N      -2.926190     -1.381394     -0.256464
  C      -3.475177     -0.423021      0.549673
  C      -5.879911     -0.009588      4.866866
  C      -5.914965     -1.396639      5.525682
  C      -7.121416     -2.184830      5.060703
  O      -7.003810     -2.317613      3.616926
  C      -8.104309     -2.595066      2.925080
  N      -9.250912     -2.841916      3.534384
  C     -10.325964     -3.091570      2.742041
  N     -10.376491     -3.134409      1.425403
  C      -9.189620     -2.885149      0.784707
  C      -9.123954     -2.885709     -0.628197
  C      -7.920244     -2.595697     -1.234976
  C      -6.789842     -2.309960     -0.433709
  N      -6.808160     -2.306084      0.892410
  C      -7.989376     -2.591677      1.489880
  H      -2.494316      4.805758      2.607783
  H      -3.433212      3.416225      2.077201
  H      -4.349946      6.093423      3.217576
  H      -4.858769      5.307894      1.729608
  H      -6.483791      5.503637      3.833562
  H      -5.619944      4.056594      4.405267
  H      -8.877412      2.413634      6.152414
  H     -10.862138     -0.132892      2.828443
  H     -10.536548     -0.205953      0.325511
  H      -8.869401      1.331840     -0.721533
  H       0.563406      1.026003      4.820454
  H       0.067157     -0.516444      5.535535
  H       0.316641     -0.654133      3.042199
  H      -0.935336      0.589207      2.858367
  H      -2.374666     -1.061689      4.425820
  H      -1.265642     -2.290376      3.770125
  H      -5.034372      2.108547      2.862139
  H      -5.373722      1.339830     -1.681972
  H      -4.278426     -0.388470     -3.207625
  H      -2.772329     -2.089375     -2.183429
  H      -5.674977     -0.138146      3.798396
  H      -6.894694      0.428263      4.947900
  H      -4.984357     -1.943487      5.304383
  H      -5.988007     -1.304024      6.621028
  H      -8.058786     -1.656336      5.288574
  H      -7.174946     -3.191900      5.500486
  H     -11.261887     -3.270499      3.280299
  H     -10.028997     -3.108765     -1.195792
  H      -7.825330     -2.581862     -2.321881
  H      -5.834367     -2.070623     -0.906985
95
Coordinates from ORCA-job orca E -6422.372086531113
  N      -3.164827      3.513900      4.145793
  Mo     -3.202875      1.580306      4.716293
  N      -4.927012      0.903754      5.441103
  C      -5.320595      1.367137      6.774571
  C      -4.620639      2.679752      7.089033
  N      -3.197482      2.591514      6.675139
  C      -2.566301      3.919277      6.489427
  C      -3.055638      4.533588      5.192691
  C      -2.407422      1.741139      7.596006
  C      -1.146465      1.296863      6.883568
  N      -1.459375      0.937873      5.507475
  H      -2.346077      5.326833      4.885851
  H      -4.019963      5.053069      5.364218
  H      -1.483142      3.753914      6.433354
  H      -2.772702      4.574844      7.354682
  H      -0.716004      0.432530      7.427415
  H      -0.366295      2.087715      6.920457
  H      -3.021057      0.863429      7.838327
  H      -2.187545      2.281437      8.534513
  H      -6.412467      1.539950      6.817034
  H      -5.100811      0.612532      7.555611
  H      -5.082625      3.482496      6.499020
  H      -4.699073      2.944572      8.159005
  C      -3.371305      4.145947      2.843930
  C      -4.589653      5.109585      2.758479
  C      -5.852100      4.682416      3.488746
  O      -6.673737      3.846806      2.621928
  C      -7.621780      3.120215      3.219964
  N      -7.800420      3.187417      4.529755
  C      -8.738604      2.367765      5.072241
  N      -9.497063      1.482211      4.460499
  C      -9.334775      1.413917      3.100212
  C     -10.102058      0.500617      2.340413
  C      -9.930181      0.467249      0.973478
  C      -9.007652      1.356236      0.374263
  N      -8.272187      2.228846      1.047962
  C      -8.416593      2.244458      2.394171
  C      -0.289395      0.327445      4.891081
  C      -0.577791     -0.196890      3.499030
  C      -1.651023     -1.275632      3.567079
  O      -2.367358     -1.398341      2.334742
  C      -3.124646     -0.369410      1.910492
  N      -3.552260      0.639041      2.734021
  C      -4.585380      1.386044      2.173594
  N      -5.024113      1.405131      0.951145
  C      -4.420790      0.543498      0.063137
  C      -4.737501      0.570613     -1.299008
  C      -4.123337     -0.353649     -2.143943
  C      -3.234739     -1.288016     -1.581452
  N      -2.910915     -1.351273     -0.290486
  C      -3.481137     -0.420120      0.532403
  C      -5.895874     -0.023800      4.878272
  C      -5.925587     -1.408867      5.542342
  C      -7.125548     -2.210581      5.082015
  O      -7.010908     -2.339313      3.637592
  C      -8.109132     -2.607466      2.938068
  N      -9.260750     -2.861876      3.535242
  C     -10.328710     -3.105861      2.730566
  N     -10.368165     -3.132199      1.413016
  C      -9.176102     -2.874581      0.785253
  C      -9.097686     -2.859952     -0.627068
  C      -7.887126     -2.569011     -1.219679
  C      -6.762441     -2.298743     -0.404984
  N      -6.793449     -2.306824      0.920679
  C      -7.981790     -2.591230      1.504035
  H      -2.475454      4.743067      2.579875
  H      -3.451038      3.368472      2.076172
  H      -4.303574      6.084257      3.183378
  H      -4.820818      5.298067      1.699110
  H      -6.458536      5.552105      3.782412
  H      -5.619050      4.108802      4.394334
  H      -8.863691      2.460981      6.156170
  H     -10.807331     -0.150665      2.857955
  H     -10.496049     -0.227488      0.352003
  H      -8.870729      1.344559     -0.711215
  H       0.545696      1.057171      4.850673
  H       0.070491     -0.508616      5.530270
  H       0.340449     -0.587613      3.037642
  H      -0.936554      0.632358      2.869358
  H      -2.355778     -1.074663      4.388758
  H      -1.214109     -2.270631      3.725422
  H      -5.074943      2.053182      2.887252
  H      -5.459203      1.306657     -1.657218
  H      -4.329669     -0.371280     -3.214681
  H      -2.757306     -2.033349     -2.227057
  H      -5.691433     -0.156310      3.809923
  H      -6.912148      0.411272      4.957271
  H      -4.991056     -1.950430      5.324113
  H      -5.999341     -1.311247      6.637271
  H      -8.069301     -1.696798      5.316257
  H      -7.161359     -3.219662      5.519202
  H     -11.268696     -3.299390      3.257498
  H      -9.997961     -3.075245     -1.205216
  H      -7.781897     -2.544409     -2.305459
  H      -5.800837     -2.063378     -0.867312
95
Coordinates from ORCA-job orca E -6422.372504317673
  N      -3.167804      3.481974      4.140187
  Mo     -3.208228      1.555339      4.725309
  N      -4.937085      0.888141      5.451916
  C      -5.342917      1.375414      6.772797
  C      -4.632917      2.685470      7.076634
  N      -3.207238      2.578182      6.675275
  C      -2.559682      3.897367      6.481400
  C      -3.036500      4.509018      5.177037
  C      -2.436139      1.723859      7.609145
  C      -1.174907      1.256907      6.912318
  N      -1.477308      0.906357      5.532386
  H      -2.309849      5.284029      4.863381
  H      -3.988588      5.051907      5.343938
  H      -1.478073      3.718573      6.432488
  H      -2.762239      4.563164      7.339731
  H      -0.763618      0.386685      7.461434
  H      -0.383632      2.036243      6.955595
  H      -3.065053      0.857508      7.852230
  H      -2.217334      2.267461      8.545898
  H      -6.432677      1.562487      6.797606
  H      -5.144011      0.629864      7.568007
  H      -5.081776      3.484328      6.471330
  H      -4.717618      2.966124      8.142018
  C      -3.364261      4.099807      2.830410
  C      -4.556843      5.091351      2.727184
  C      -5.836475      4.707742      3.451745
  O      -6.672309      3.864314      2.606102
  C      -7.631322      3.162567      3.215824
  N      -7.807634      3.250413      4.525353
  C      -8.753787      2.452092      5.082237
  N      -9.516896      1.558829      4.486760
  C      -9.355182      1.466372      3.128062
  C     -10.124059      0.539906      2.385785
  C      -9.963537      0.490647      1.018052
  C      -9.052313      1.378985      0.400418
  N      -8.308588      2.255880      1.058164
  C      -8.438221      2.284191      2.405448
  C      -0.294599      0.325969      4.910941
  C      -0.558192     -0.159297      3.499513
  C      -1.613755     -1.258216      3.512708
  O      -2.297480     -1.349621      2.259450
  C      -3.112197     -0.348421      1.877115
  N      -3.567479      0.623125      2.726980
  C      -4.631446      1.347907      2.197921
  N      -5.095037      1.371453      0.985205
  C      -4.479045      0.546133      0.071792
  C      -4.825120      0.584097     -1.283102
  C      -4.195730     -0.303545     -2.156216
  C      -3.262133     -1.213026     -1.628741
  N      -2.907631     -1.284126     -0.345420
  C      -3.493856     -0.388236      0.503988
  C      -5.904090     -0.045156      4.892708
  C      -5.936155     -1.423190      5.571366
  C      -7.122305     -2.244262      5.105030
  O      -6.992182     -2.397414      3.663540
  C      -8.086282     -2.634526      2.944693
  N      -9.258510     -2.842441      3.519539
  C     -10.317933     -3.055499      2.694164
  N     -10.332310     -3.084589      1.376415
  C      -9.119484     -2.874823      0.771177
  C      -9.013554     -2.868794     -0.639476
  C      -7.779450     -2.639096     -1.209220
  C      -6.658945     -2.421175     -0.373841
  N      -6.716684     -2.415914      0.951273
  C      -7.928761     -2.638213      1.512593
  H      -2.454764      4.670501      2.555041
  H      -3.465581      3.311333      2.076420
  H      -4.251613      6.062879      3.147803
  H      -4.771365      5.277919      1.663908
  H      -6.429328      5.596159      3.714615
  H      -5.623135      4.156743      4.375584
  H      -8.882019      2.569430      6.163474
  H     -10.824338     -0.105401      2.917747
  H     -10.533541     -0.212306      0.409846
  H      -8.933266      1.362221     -0.687089
  H       0.531259      1.067109      4.901656
  H       0.068635     -0.523787      5.529876
  H       0.373689     -0.518207      3.039638
  H      -0.922887      0.683125      2.890428
  H      -2.338821     -1.094890      4.323520
  H      -1.162706     -2.250377      3.647239
  H      -5.123452      1.989108      2.933520
  H      -5.580689      1.299089     -1.612909
  H      -4.425104     -0.312334     -3.222358
  H      -2.772371     -1.930423     -2.296287
  H      -5.692598     -0.190132      3.827019
  H      -6.921342      0.390931      4.958808
  H      -4.994095     -1.959505      5.373493
  H      -6.025403     -1.311668      6.663910
  H      -8.075750     -1.741806      5.322376
  H      -7.146721     -3.247861      5.555531
  H     -11.274061     -3.223932      3.200801
  H      -9.911230     -3.044538     -1.234623
  H      -7.651815     -2.625036     -2.292755
  H      -5.678005     -2.242922     -0.819959
95
Coordinates from ORCA-job orca E -6422.372890915169
  N      -3.170202      3.437755      4.114822
  Mo     -3.217114      1.521224      4.723826
  N      -4.955085      0.868109      5.447634
  C      -5.379393      1.385562      6.750563
  C      -4.662994      2.695230      7.039898
  N      -3.233279      2.567549      6.660179
  C      -2.569831      3.877542      6.455256
  C      -3.025773      4.477895      5.136516
  C      -2.486444      1.717115      7.616834
  C      -1.220070      1.226299      6.946455
  N      -1.501861      0.873392      5.562432
  H      -2.281514      5.233586      4.816579
  H      -3.968068      5.041695      5.287872
  H      -1.489407      3.687390      6.422216
  H      -2.775519      4.557455      7.301716
  H      -0.830209      0.354898      7.508815
  H      -0.420027      1.996243      6.997664
  H      -3.129792      0.862048      7.861653
  H      -2.275327      2.270393      8.549629
  H      -6.467527      1.583293      6.751312
  H      -5.202541      0.654452      7.564394
  H      -5.096378      3.486438      6.413627
  H      -4.759580      2.996802      8.098480
  C      -3.354689      4.035622      2.794866
  C      -4.518758      5.054377      2.674341
  C      -5.803843      4.712459      3.408256
  O      -6.650580      3.853054      2.591653
  C      -7.609410      3.172650      3.223779
  N      -7.771784      3.286958      4.533374
  C      -8.718178      2.508344      5.115132
  N      -9.493555      1.608732      4.544621
  C      -9.350224      1.492963      3.185799
  C     -10.136254      0.560471      2.468667
  C      -9.998995      0.492150      1.099345
  C      -9.096326      1.370281      0.454766
  N      -8.333738      2.248608      1.088268
  C      -8.437468      2.292469      2.437576
  C      -0.298641      0.329263      4.949307
  C      -0.530358     -0.109827      3.517370
  C      -1.563507     -1.229092      3.466919
  O      -2.209443     -1.286301      2.191873
  C      -3.084904     -0.322713      1.848105
  N      -3.579609      0.603866      2.724299
  C      -4.686715      1.285078      2.226290
  N      -5.176816      1.300768      1.024337
  C      -4.536984      0.522769      0.085490
  C      -4.917098      0.559413     -1.260121
  C      -4.257360     -0.277056     -2.161286
  C      -3.259733     -1.136432     -1.670138
  N      -2.872437     -1.206033     -0.395469
  C      -3.489877     -0.358639      0.480323
  C      -5.918272     -0.074418      4.897053
  C      -5.954480     -1.442482      5.594791
  C      -7.130833     -2.273521      5.121625
  O      -6.981605     -2.437929      3.683608
  C      -8.068076     -2.650247      2.945891
  N      -9.254880     -2.833686      3.498538
  C     -10.304403     -3.013919      2.652793
  N     -10.297112     -3.024992      1.334792
  C      -9.068960     -2.840584      0.752401
  C      -8.939405     -2.815105     -0.655978
  C      -7.689027     -2.616442     -1.201646
  C      -6.576210     -2.448855     -0.344347
  N      -6.656946     -2.458550      0.979172
  C      -7.884999     -2.649093      1.516746
  H      -2.431698      4.576838      2.503884
  H      -3.482378      3.235080      2.057655
  H      -4.191290      6.026127      3.078347
  H      -4.727311      5.227805      1.607429
  H      -6.385324      5.616575      3.641874
  H      -5.598778      4.187517      4.349024
  H      -8.835230      2.647551      6.195068
  H     -10.831717     -0.072674      3.021169
  H     -10.582431     -0.216385      0.509946
  H      -9.002239      1.343074     -0.634827
  H       0.515294      1.083087      4.979018
  H       0.066815     -0.533455      5.548464
  H       0.416766     -0.432236      3.061269
  H      -0.902339      0.746549      2.932281
  H      -2.313134     -1.109637      4.262350
  H      -1.094728     -2.215928      3.577659
  H      -5.190040      1.896242      2.979883
  H      -5.719826      1.234575     -1.561061
  H      -4.510682     -0.283637     -3.221994
  H      -2.744838     -1.814323     -2.359647
  H      -5.698677     -0.237649      3.835539
  H      -6.935750      0.364363      4.949049
  H      -5.006800     -1.976041      5.417528
  H      -6.059308     -1.317517      6.684574
  H      -8.090598     -1.777224      5.323248
  H      -7.151808     -3.273254      5.580984
  H     -11.273822     -3.163548      3.139735
  H      -9.832393     -2.951444     -1.268128
  H      -7.542546     -2.588351     -2.282485
  H      -5.582148     -2.298806     -0.771411
95
Coordinates from ORCA-job orca E -6422.373224502122
  N      -3.179290      3.406649      4.098558
  Mo     -3.241453      1.497598      4.720751
  N      -4.986866      0.864875      5.450366
  C      -5.417770      1.408610      6.740112
  C      -4.684797      2.711438      7.018285
  N      -3.254844      2.555804      6.649312
  C      -2.568050      3.852234      6.436627
  C      -3.009368      4.452129      5.111567
  C      -2.530558      1.699710      7.617913
  C      -1.266671      1.182937      6.961607
  N      -1.538429      0.835304      5.573757
  H      -2.246228      5.186319      4.785663
  H      -3.937716      5.039286      5.257685
  H      -1.490993      3.643067      6.408937
  H      -2.764633      4.541853      7.277472
  H      -0.898809      0.305467      7.529271
  H      -0.453567      1.938733      7.020529
  H      -3.190822      0.857749      7.862990
  H      -2.317328      2.255414      8.548792
  H      -6.503321      1.620483      6.725523
  H      -5.259820      0.687699      7.567172
  H      -5.102246      3.502133      6.380895
  H      -4.782967      3.026521      8.072807
  C      -3.356050      3.994169      2.773244
  C      -4.492611      5.040273      2.650014
  C      -5.782511      4.729000      3.387035
  O      -6.640622      3.874277      2.580744
  C      -7.589363      3.192995      3.224205
  N      -7.725706      3.293560      4.537758
  C      -8.657082      2.503664      5.129306
  N      -9.438342      1.605377      4.564257
  C      -9.324390      1.508219      3.201298
  C     -10.118078      0.579098      2.488039
  C     -10.008629      0.530111      1.115637
  C      -9.128994      1.426566      0.463821
  N      -8.360293      2.302177      1.092780
  C      -8.433350      2.323558      2.444517
  C      -0.324328      0.315065      4.962157
  C      -0.536805     -0.077496      3.513895
  C      -1.549839     -1.210941      3.408179
  O      -2.169290     -1.231895      2.118532
  C      -3.090155     -0.299967      1.808707
  N      -3.605163      0.590287      2.709408
  C      -4.733949      1.253581      2.233879
  N      -5.240076      1.272521      1.038484
  C      -4.591265      0.527662      0.078863
  C      -4.993641      0.571673     -1.259950
  C      -4.318289     -0.225821     -2.184430
  C      -3.282557     -1.055539     -1.722781
  N      -2.874065     -1.132108     -0.454747
  C      -3.509127     -0.323003      0.444082
  C      -5.947158     -0.088480      4.914247
  C      -5.982364     -1.441348      5.641256
  C      -7.144830     -2.291950      5.169930
  O      -6.970840     -2.483187      3.738318
  C      -8.045020     -2.677733      2.978897
  N      -9.247608     -2.830825      3.505642
  C     -10.282591     -2.983880      2.637383
  N     -10.247739     -2.989149      1.319560
  C      -9.002467     -2.837804      0.763863
  C      -8.841479     -2.810083     -0.641498
  C      -7.572889     -2.654632     -1.158884
  C      -6.473392     -2.533061     -0.276570
  N      -6.583875     -2.542015      1.044443
  C      -7.829890     -2.687961      1.554342
  H      -2.420992      4.506735      2.467451
  H      -3.513531      3.187483      2.048188
  H      -4.141375      6.005107      3.050144
  H      -4.698441      5.213986      1.582443
  H      -6.350312      5.645524      3.607772
  H      -5.587129      4.211185      4.333650
  H      -8.753690      2.629649      6.212908
  H     -10.795483     -0.068328      3.046199
  H     -10.595298     -0.178500      0.529818
  H      -9.059955      1.417838     -0.628051
  H       0.485471      1.071599      5.026269
  H       0.038002     -0.563547      5.539044
  H       0.419600     -0.367582      3.054945
  H      -0.918026      0.793198      2.956331
  H      -2.316876     -1.133164      4.192292
  H      -1.065528     -2.192879      3.493269
  H      -5.238171      1.850793      2.998075
  H      -5.823528      1.223441     -1.537839
  H      -4.587071     -0.223876     -3.241392
  H      -2.754164     -1.703300     -2.430801
  H      -5.721301     -0.274929      3.857857
  H      -6.965690      0.350006      4.951621
  H      -5.028155     -1.970393      5.487248
  H      -6.103020     -1.293823      6.726626
  H      -8.112018     -1.801271      5.347455
  H      -7.162304     -3.282354      5.649423
  H     -11.265568     -3.109938      3.103189
  H      -9.725285     -2.911559     -1.273624
  H      -7.401647     -2.626355     -2.236075
  H      -5.464637     -2.421690     -0.680920
95
Coordinates from ORCA-job orca E -6422.373493350667
  N      -3.179043      3.370939      4.085314
  Mo     -3.246690      1.472663      4.722338
  N      -4.995708      0.862984      5.467777
  C      -5.423382      1.426681      6.749222
  C      -4.676310      2.724031      7.013647
  N      -3.249290      2.545076      6.645248
  C      -2.544175      3.828748      6.416606
  C      -2.981748      4.423430      5.087176
  C      -2.540350      1.687863      7.624170
  C      -1.282992      1.145361      6.975421
  N      -1.549902      0.796587      5.586230
  H      -2.206555      5.139059      4.748535
  H      -3.897641      5.028864      5.233448
  H      -1.470765      3.602941      6.386502
  H      -2.726475      4.529107      7.251815
  H      -0.931343      0.265368      7.549037
  H      -0.458035      1.888203      7.035804
  H      -3.214927      0.859284      7.875542
  H      -2.320675      2.249049      8.550270
  H      -6.506825      1.647503      6.729511
  H      -5.273969      0.714400      7.585463
  H      -5.085104      3.516209      6.373051
  H      -4.767586      3.047345      8.066292
  C      -3.364520      3.946712      2.754936
  C      -4.490002      5.003303      2.632974
  C      -5.783166      4.704057      3.368678
  O      -6.644737      3.855297      2.560699
  C      -7.607017      3.193237      3.202587
  N      -7.745637      3.303997      4.514959
  C      -8.694171      2.534351      5.106557
  N      -9.486691      1.645140      4.543688
  C      -9.370276      1.538047      3.181631
  C     -10.169635      0.611921      2.471348
  C     -10.052703      0.550006      1.100115
  C      -9.162550      1.433175      0.445259
  N      -8.388519      2.307435      1.071305
  C      -8.466237      2.337594      2.423209
  C      -0.327238      0.292205      4.975056
  C      -0.522428     -0.055978      3.513781
  C      -1.521324     -1.194422      3.356568
  O      -2.116122     -1.179633      2.054535
  C      -3.083212     -0.283804      1.782111
  N      -3.607460      0.571738      2.709443
  C      -4.762301      1.213788      2.266267
  N      -5.295622      1.232232      1.082547
  C      -4.649485      0.517342      0.098309
  C      -5.088420      0.561203     -1.228761
  C      -4.408080     -0.199828     -2.179719
  C      -3.330132     -0.994586     -1.755392
  N      -2.887238     -1.071802     -0.498780
  C      -3.530079     -0.299441      0.426220
  C      -5.961668     -0.092167      4.943518
  C      -6.002740     -1.433735      5.690325
  C      -7.151290     -2.298515      5.210627
  O      -6.947505     -2.511962      3.786105
  C      -8.007841     -2.686560      3.002540
  N      -9.222975     -2.826967      3.503352
  C     -10.242530     -2.955858      2.613894
  N     -10.182005     -2.943279      1.297090
  C      -8.923780     -2.804017      0.767792
  C      -8.735122     -2.759255     -0.633634
  C      -7.453050     -2.629262     -1.124711
  C      -6.367718     -2.553062     -0.220077
  N      -6.503978     -2.576135      1.098107
  C      -7.763607     -2.692302      1.582622
  H      -2.425686      4.444680      2.434848
  H      -3.541952      3.135081      2.040882
  H      -4.126642      5.964784      3.029220
  H      -4.697720      5.175251      1.565433
  H      -6.344639      5.626160      3.583070
  H      -5.595243      4.185722      4.316704
  H      -8.794306      2.668542      6.188772
  H     -10.855027     -0.026116      3.030321
  H     -10.638822     -0.162506      0.518486
  H      -9.087987      1.413215     -0.646698
  H       0.479896      1.048860      5.069845
  H       0.031581     -0.600325      5.531703
  H       0.440159     -0.321461      3.052217
  H      -0.907525      0.829625      2.982874
  H      -2.304250     -1.151067      4.127623
  H      -1.027822     -2.173464      3.421135
  H      -5.261218      1.797501      3.044595
  H      -5.947591      1.186012     -1.477835
  H      -4.703544     -0.194903     -3.229544
  H      -2.795278     -1.612810     -2.484524
  H      -5.733492     -0.298547      3.891639
  H      -6.977430      0.353305      4.970546
  H      -5.042971     -1.958369      5.557998
  H      -6.142330     -1.272759      6.771487
  H      -8.124785     -1.811138      5.359786
  H      -7.172692     -3.280298      5.707356
  H     -11.235071     -3.079945      3.059330
  H      -9.608679     -2.829671     -1.283999
  H      -7.260187     -2.588233     -2.197771
  H      -5.347823     -2.469008     -0.603621
95
Coordinates from ORCA-job orca E -6422.373736470447
  N      -3.181492      3.348665      4.080708
  Mo     -3.262134      1.453674      4.719858
  N      -5.014104      0.862712      5.479171
  C      -5.437520      1.441084      6.754927
  C      -4.672527      2.729158      7.012752
  N      -3.249706      2.526940      6.641807
  C      -2.524896      3.798079      6.407670
  C      -2.959167      4.399026      5.079896
  C      -2.553119      1.661710      7.621775
  C      -1.303705      1.100978      6.974182
  N      -1.570490      0.758694      5.583566
  H      -2.172451      5.099203      4.736071
  H      -3.864037      5.019883      5.230309
  H      -1.455669      3.554085      6.372390
  H      -2.691268      4.502498      7.242997
  H      -0.967958      0.213962      7.546958
  H      -0.466170      1.829366      7.038555
  H      -3.239638      0.843824      7.875041
  H      -2.323938      2.220962      8.546701
  H      -6.518109      1.674420      6.731045
  H      -5.299570      0.732834      7.596724
  H      -5.071913      3.526079      6.372143
  H      -4.755859      3.056182      8.064996
  C      -3.371006      3.924073      2.750148
  C      -4.470900      5.010946      2.644930
  C      -5.768714      4.734532      3.381644
  O      -6.645720      3.912654      2.562005
  C      -7.613807      3.245902      3.190904
  N      -7.754606      3.329177      4.505074
  C      -8.701799      2.542721      5.078150
  N      -9.486337      1.659063      4.496135
  C      -9.364953      1.578111      3.132566
  C     -10.147204      0.653650      2.401601
  C     -10.023894      0.619650      1.029842
  C      -9.146527      1.529989      0.395428
  N      -8.386555      2.401866      1.041357
  C      -8.468478      2.402811      2.393022
  C      -0.343022      0.273607      4.966326
  C      -0.532974     -0.027028      3.494453
  C      -1.526361     -1.162736      3.299651
  O      -2.106832     -1.113054      1.991710
  C      -3.115853     -0.254364      1.754616
  N      -3.649503      0.568499      2.705084
  C      -4.827958      1.187188      2.290403
  N      -5.388697      1.197585      1.119276
  C      -4.744964      0.510499      0.114516
  C      -5.218207      0.548977     -1.201048
  C      -4.531995     -0.175576     -2.175825
  C      -3.412040     -0.928986     -1.786090
  N      -2.937033     -1.002163     -0.541115
  C      -3.589585     -0.267887      0.408147
  C      -5.978162     -0.101877      4.969786
  C      -6.018497     -1.429467      5.742085
  C      -7.152905     -2.315179      5.263399
  O      -6.923209     -2.561028      3.847906
  C      -7.969468     -2.718434      3.041649
  N      -9.198644     -2.829883      3.515557
  C     -10.200712     -2.942610      2.604720
  N     -10.110870     -2.937641      1.289566
  C      -8.838346     -2.830426      0.788009
  C      -8.617650     -2.799444     -0.609270
  C      -7.322215     -2.706228     -1.072642
  C      -6.255333     -2.655708     -0.144575
  N      -6.420623     -2.666281      1.170460
  C      -7.693767     -2.742952      1.627917
  H      -2.425254      4.394645      2.410850
  H      -3.583871      3.113523      2.044573
  H      -4.080373      5.958408      3.048291
  H      -4.681027      5.198064      1.580450
  H      -6.308637      5.667725      3.603326
  H      -5.591277      4.203089      4.324216
  H      -8.807370      2.656112      6.162207
  H     -10.824504     -0.006406      2.944910
  H     -10.593595     -0.093360      0.432899
  H      -9.066725      1.533165     -0.696155
  H       0.464936      1.025427      5.090799
  H       0.010551     -0.637032      5.496168
  H       0.429392     -0.272995      3.021590
  H      -0.922742      0.875112      2.994938
  H      -2.317162     -1.141759      4.062936
  H      -1.030290     -2.141763      3.344273
  H      -5.322671      1.758629      3.080510
  H      -6.106375      1.142652     -1.423258
  H      -4.852998     -0.172347     -3.218157
  H      -2.868305     -1.515166     -2.534889
  H      -5.746665     -0.328782      3.922831
  H      -6.995341      0.341119      4.985799
  H      -5.052624     -1.947778      5.631571
  H      -6.175028     -1.248878      6.817798
  H      -8.132331     -1.832069      5.384947
  H      -7.175521     -3.285723      5.781512
  H     -11.204718     -3.046966      3.029517
  H      -9.478218     -2.853300     -1.278431
  H      -7.104486     -2.675428     -2.141249
  H      -5.224790     -2.604454     -0.504517
95
Coordinates from ORCA-job orca E -6422.373948488454
  N      -3.185058      3.328901      4.072172
  Mo     -3.274785      1.436511      4.721742
  N      -5.025412      0.854420      5.491686
  C      -5.452203      1.449019      6.758150
  C      -4.677400      2.732909      7.006965
  N      -3.256727      2.516824      6.637886
  C      -2.520335      3.779948      6.396455
  C      -2.954373      4.380151      5.068435
  C      -2.567569      1.648922      7.621317
  C      -1.321764      1.076776      6.977110
  N      -1.586353      0.735032      5.586436
  H      -2.164607      5.075258      4.721763
  H      -3.856362      5.005489      5.219202
  H      -1.453850      3.524387      6.357331
  H      -2.675618      4.489656      7.229560
  H      -0.994354      0.187120      7.551281
  H      -0.477513      1.796997      7.042635
  H      -3.260723      0.837796      7.877628
  H      -2.333870      2.209475      8.544269
  H      -6.530793      1.691060      6.724258
  H      -5.326680      0.748301      7.608061
  H      -5.070410      3.528662      6.360776
  H      -4.758623      3.067510      8.056972
  C      -3.374595      3.901820      2.739573
  C      -4.455055      5.009671      2.638669
  C      -5.763775      4.748560      3.363378
  O      -6.650669      3.947677      2.530654
  C      -7.612916      3.266881      3.157391
  N      -7.742357      3.331192      4.473962
  C      -8.674694      2.527022      5.046898
  N      -9.453429      1.641010      4.462517
  C      -9.346364      1.579838      3.096740
  C     -10.124985      0.654093      2.364482
  C     -10.026440      0.646431      0.990518
  C      -9.179664      1.585683      0.357213
  N      -8.417482      2.455078      1.004494
  C      -8.471738      2.428334      2.357248
  C      -0.358317      0.250519      4.969665
  C      -0.536938     -0.020198      3.490261
  C      -1.531375     -1.148368      3.264517
  O      -2.101023     -1.066015      1.953228
  C      -3.135593     -0.231828      1.737859
  N      -3.679522      0.567855      2.702148
  C      -4.873307      1.167054      2.305575
  N      -5.451614      1.169303      1.143452
  C      -4.806483      0.502767      0.126276
  C      -5.300445      0.535542     -1.181896
  C      -4.608020     -0.162430     -2.171804
  C      -3.459808     -0.883397     -1.804091
  N      -2.965089     -0.952054     -0.566723
  C      -3.625691     -0.244990      0.397795
  C      -5.981525     -0.125939      4.999536
  C      -6.015472     -1.443829      5.788492
  C      -7.143362     -2.339202      5.309773
  O      -6.904132     -2.600570      3.898046
  C      -7.941905     -2.728571      3.074830
  N      -9.180667     -2.814944      3.528382
  C     -10.169945     -2.902363      2.601086
  N     -10.059477     -2.892870      1.287405
  C      -8.777446     -2.810485      0.806620
  C      -8.533082     -2.779319     -0.587115
  C      -7.229448     -2.705087     -1.028805
  C      -6.177621     -2.673712     -0.083563
  N      -6.363725     -2.689192      1.228841
  C      -7.645121     -2.748387      1.665547
  H      -2.423935      4.351725      2.388114
  H      -3.609223      3.092093      2.040137
  H      -4.049589      5.946327      3.052591
  H      -4.655903      5.210345      1.574924
  H      -6.287232      5.691045      3.584823
  H      -5.603239      4.209606      4.304455
  H      -8.769897      2.625964      6.133368
  H     -10.783168     -0.025181      2.907842
  H     -10.597009     -0.063669      0.390905
  H      -9.126997      1.614696     -0.735225
  H       0.453587      0.994087      5.114303
  H      -0.015136     -0.672676      5.485252
  H       0.427149     -0.258334      3.017291
  H      -0.920973      0.894448      3.008345
  H      -2.326921     -1.140127      4.021777
  H      -1.038613     -2.129814      3.291728
  H      -5.365863      1.726611      3.105806
  H      -6.208264      1.105014     -1.387154
  H      -4.944798     -0.162290     -3.209107
  H      -2.908510     -1.445741     -2.565569
  H      -5.749705     -0.365814      3.955429
  H      -7.002516      0.307457      5.011275
  H      -5.046355     -1.958320      5.688875
  H      -6.179430     -1.252140      6.861018
  H      -8.124042     -1.856026      5.419759
  H      -7.167827     -3.305604      5.834945
  H     -11.182170     -2.987177      3.010196
  H      -9.382681     -2.817987     -1.270902
  H      -6.993698     -2.671651     -2.093394
  H      -5.140728     -2.630556     -0.424999
95
Coordinates from ORCA-job orca E -6422.374097254977
  N      -3.184084      3.312429      4.065862
  Mo     -3.290283      1.423740      4.725421
  N      -5.039540      0.858764      5.513354
  C      -5.456375      1.462781      6.777827
  C      -4.665650      2.738507      7.018849
  N      -3.250970      2.507629      6.637906
  C      -2.505715      3.763024      6.384615
  C      -2.951116      4.364006      5.061142
  C      -2.559228      1.634361      7.615572
  C      -1.322803      1.050802      6.962712
  N      -1.598657      0.707529      5.574268
  H      -2.165904      5.062162      4.710826
  H      -3.855931      4.984629      5.216863
  H      -1.442603      3.495593      6.331235
  H      -2.642106      4.476494      7.218041
  H      -1.000857      0.158339      7.536569
  H      -0.469595      1.760812      7.023475
  H      -3.256494      0.829351      7.879492
  H      -2.311837      2.193808      8.535739
  H      -6.533216      1.715036      6.747126
  H      -5.334780      0.763864      7.629772
  H      -5.055424      3.538611      6.375774
  H      -4.734551      3.074251      8.069361
  C      -3.375402      3.884291      2.731370
  C      -4.438368      5.009137      2.640900
  C      -5.749946      4.752029      3.362264
  O      -6.645241      3.982975      2.506711
  C      -7.610491      3.291239      3.118509
  N      -7.751919      3.345051      4.433813
  C      -8.687780      2.534158      4.992512
  N      -9.455093      1.647955      4.394969
  C      -9.335497      1.597412      3.029302
  C     -10.100499      0.671001      2.284426
  C      -9.993987      0.677385      0.910706
  C      -9.156585      1.634379      0.291896
  N      -8.403671      2.502202      0.952081
  C      -8.462496      2.459045      2.303567
  C      -0.379172      0.209947      4.951414
  C      -0.560133     -0.039740      3.467331
  C      -1.572513     -1.150019      3.228893
  O      -2.145232     -1.039733      1.919652
  C      -3.189899     -0.210890      1.728930
  N      -3.728946      0.567046      2.714683
  C      -4.930234      1.166321      2.342387
  N      -5.523719      1.182644      1.188383
  C      -4.886682      0.539199      0.152118
  C      -5.399077      0.586762     -1.148572
  C      -4.712276     -0.085959     -2.159474
  C      -3.548945     -0.796990     -1.819854
  N      -3.037199     -0.881550     -0.591035
  C      -3.694068     -0.200304      0.395439
  C      -5.991355     -0.135411      5.043863
  C      -6.023579     -1.444508      5.848105
  C      -7.142975     -2.346964      5.360664
  O      -6.877207     -2.635309      3.958367
  C      -7.900750     -2.748508      3.114445
  N      -9.149034     -2.813479      3.545111
  C     -10.121937     -2.898166      2.600750
  N      -9.987812     -2.906233      1.289313
  C      -8.696874     -2.842872      0.831731
  C      -8.426708     -2.833781     -0.557768
  C      -7.115934     -2.768279     -0.976731
  C      -6.081602     -2.720808     -0.013536
  N      -6.290444     -2.722407      1.296113
  C      -7.579516     -2.777425      1.710822
  H      -2.422406      4.319985      2.370944
  H      -3.627473      3.076568      2.035014
  H      -4.018940      5.935308      3.063833
  H      -4.638162      5.223632      1.579561
  H      -6.257368      5.697439      3.605557
  H      -5.597451      4.189939      4.291473
  H      -8.792402      2.625604      6.078862
  H     -10.756690     -0.019044      2.816448
  H     -10.556087     -0.031193      0.300782
  H      -9.103792      1.681600     -0.799714
  H       0.444415      0.937724      5.106998
  H      -0.052605     -0.726320      5.454856
  H       0.398002     -0.285353      2.986896
  H      -0.931006      0.888700      3.000284
  H      -2.365949     -1.136321      3.987955
  H      -1.095764     -2.139839      3.244545
  H      -5.416442      1.707811      3.158445
  H      -6.316045      1.148557     -1.332730
  H      -5.063844     -0.073316     -3.191752
  H      -2.999558     -1.336497     -2.599177
  H      -5.761755     -0.390584      4.002473
  H      -7.015193      0.292589      5.053475
  H      -5.050820     -1.955285      5.764508
  H      -6.202356     -1.244242      6.916454
  H      -8.122918     -1.856374      5.441567
  H      -7.183883     -3.305129      5.899091
  H     -11.141770     -2.964354      2.993623
  H      -9.263344     -2.880541     -1.256574
  H      -6.860942     -2.747466     -2.037003
  H      -5.038320     -2.670939     -0.335096
95
Coordinates from ORCA-job orca E -6422.374279127382
  N      -3.189457      3.295226      4.071315
  Mo     -3.296305      1.410214      4.736543
  N      -5.042667      0.847794      5.536156
  C      -5.457962      1.460594      6.796506
  C      -4.661208      2.734262      7.030767
  N      -3.248715      2.494906      6.646876
  C      -2.496126      3.744945      6.386440
  C      -2.945368      4.347177      5.064094
  C      -2.561553      1.617103      7.624054
  C      -1.329113      1.024651      6.971255
  N      -1.604538      0.689721      5.580252
  H      -2.158031      5.041288      4.710090
  H      -3.845692      4.972889      5.223441
  H      -1.435415      3.469218      6.326562
  H      -2.621196      4.461545      7.218984
  H      -1.015084      0.128268      7.543228
  H      -0.470611      1.728070      7.036024
  H      -3.264635      0.817494      7.889036
  H      -2.309355      2.175001      8.543934
  H      -6.533540      1.718177      6.762892
  H      -5.341069      0.765570      7.652458
  H      -5.048666      3.533619      6.385393
  H      -4.725857      3.074833      8.079887
  C      -3.383354      3.863252      2.735165
  C      -4.428718      5.001717      2.644266
  C      -5.746860      4.756468      3.356469
  O      -6.650200      4.016465      2.485177
  C      -7.619241      3.316763      3.079686
  N      -7.761041      3.341212      4.395805
  C      -8.696656      2.518866      4.936304
  N      -9.459440      1.642093      4.318615
  C      -9.339394      1.623108      2.951922
  C     -10.094765      0.705103      2.186653
  C      -9.987552      0.741798      0.813268
  C      -9.163196      1.723455      0.215938
  N      -8.417913      2.582983      0.895127
  C      -8.472990      2.506814      2.245427
  C      -0.380316      0.215192      4.949792
  C      -0.555115      0.002052      3.459057
  C      -1.552295     -1.115614      3.187898
  O      -2.117953     -0.978777      1.877842
  C      -3.198543     -0.191861      1.712315
  N      -3.750587      0.554850      2.714274
  C      -4.979840      1.111719      2.369467
  N      -5.595139      1.112520      1.226976
  C      -4.952734      0.502085      0.173686
  C      -5.493302      0.534944     -1.115915
  C      -4.800992     -0.104431     -2.144582
  C      -3.602641     -0.768489     -1.833516
  N      -3.061603     -0.836885     -0.616035
  C      -3.725276     -0.187907      0.387413
  C      -5.992474     -0.153233      5.076869
  C      -6.008426     -1.461251      5.884158
  C      -7.117797     -2.378831      5.402435
  O      -6.850370     -2.671544      4.001481
  C      -7.871368     -2.756081      3.150913
  N      -9.123449     -2.794190      3.573590
  C     -10.092111     -2.854150      2.622756
  N      -9.949776     -2.860521      1.312185
  C      -8.655023     -2.822815      0.862898
  C      -8.375959     -2.814214     -0.524717
  C      -7.061219     -2.778291     -0.935170
  C      -6.032079     -2.756854      0.034748
  N      -6.249608     -2.757834      1.342950
  C      -7.542133     -2.785824      1.749177
  H      -2.426648      4.284350      2.366085
  H      -3.652533      3.055462      2.045047
  H      -3.999734      5.919750      3.075455
  H      -4.618681      5.225414      1.582941
  H      -6.241228      5.705223      3.613581
  H      -5.607071      4.177371      4.277282
  H      -8.805425      2.590338      6.023752
  H     -10.742171     -0.004287      2.703375
  H     -10.539005      0.038123      0.188002
  H      -9.113806      1.796959     -0.874642
  H       0.437304      0.944897      5.126301
  H      -0.048502     -0.730767      5.430834
  H       0.407775     -0.217611      2.975563
  H      -0.937041      0.937067      3.014610
  H      -2.350515     -1.129436      3.941995
  H      -1.063254     -2.099350      3.182379
  H      -5.463726      1.638734      3.196938
  H      -6.436101      1.059352     -1.277799
  H      -5.174945     -0.102102     -3.169019
  H      -3.048808     -1.282065     -2.627044
  H      -5.768862     -0.411019      4.034549
  H      -7.019372      0.268630      5.092753
  H      -5.029710     -1.960445      5.799556
  H      -6.187466     -1.260978      6.952502
  H      -8.103801     -1.900649      5.482438
  H      -7.144851     -3.334746      5.945675
  H     -11.116101     -2.898144      3.008299
  H      -9.209306     -2.838001     -1.228914
  H      -6.798745     -2.760284     -1.993617
  H      -4.985444     -2.728193     -0.279865
95
Coordinates from ORCA-job orca E -6422.374505799045
  N      -3.192464      3.293513      4.076130
  Mo     -3.296648      1.409637      4.743064
  N      -5.037601      0.841947      5.552093
  C      -5.448515      1.455187      6.813908
  C      -4.652385      2.730400      7.044161
  N      -3.241114      2.492632      6.653255
  C      -2.489253      3.742717      6.388396
  C      -2.947308      4.345323      5.069479
  C      -2.549928      1.614172      7.626663
  C      -1.320010      1.021822      6.968694
  N      -1.603071      0.688600      5.578500
  H      -2.164794      5.044665      4.714251
  H      -3.848530      4.967514      5.234722
  H      -1.429347      3.465891      6.320164
  H      -2.606783      4.459592      7.221740
  H      -1.003494      0.126601      7.540259
  H      -0.462494      1.726778      7.029202
  H      -3.252731      0.814728      7.893463
  H      -2.294158      2.171531      8.545987
  H      -6.524116      1.713094      6.783760
  H      -5.328120      0.760388      7.669726
  H      -5.043707      3.528242      6.399397
  H      -4.712269      3.072404      8.092917
  C      -3.389636      3.862612      2.741427
  C      -4.431526      5.000976      2.653619
  C      -5.751788      4.744089      3.356858
  O      -6.656456      4.032737      2.465928
  C      -7.628986      3.323706      3.040583
  N      -7.768834      3.313281      4.357255
  C      -8.703819      2.478983      4.878025
  N      -9.466733      1.617833      4.237920
  C      -9.347656      1.635157      2.871206
  C     -10.098086      0.731280      2.083930
  C      -9.987529      0.797881      0.712158
  C      -9.165894      1.795817      0.138460
  N      -8.426517      2.644035      0.837746
  C      -8.483222      2.537491      2.186111
  C      -0.384720      0.202758      4.945980
  C      -0.563010     -0.000870      3.455024
  C      -1.564594     -1.113657      3.176937
  O      -2.132704     -0.960487      1.870334
  C      -3.218473     -0.179040      1.718596
  N      -3.760771      0.564571      2.728063
  C      -4.996380      1.116535      2.399647
  N      -5.626485      1.114009      1.264682
  C      -4.994002      0.507536      0.202407
  C      -5.550801      0.537658     -1.080207
  C      -4.868922     -0.098605     -2.117450
  C      -3.663596     -0.756936     -1.822288
  N      -3.105744     -0.820605     -0.611849
  C      -3.759401     -0.174123      0.399090
  C      -5.986985     -0.162330      5.098626
  C      -5.980231     -1.473615      5.901014
  C      -7.081313     -2.405343      5.430369
  O      -6.821814     -2.695871      4.027525
  C      -7.844960     -2.757595      3.177374
  N      -9.097636     -2.774466      3.599408
  C     -10.066788     -2.818636      2.647801
  N      -9.923116     -2.832794      1.337371
  C      -8.627408     -2.815499      0.889058
  C      -8.346925     -2.818117     -0.497967
  C      -7.030789     -2.806816     -0.907083
  C      -6.002161     -2.794806      0.064093
  N      -6.222073     -2.785888      1.371514
  C      -7.515116     -2.793389      1.775999
  H      -2.431757      4.282705      2.371338
  H      -3.661734      3.056218      2.051056
  H      -4.006846      5.914893      3.097730
  H      -4.613431      5.236220      1.593442
  H      -6.245694      5.685181      3.642567
  H      -5.614770      4.138088      4.260848
  H      -8.814606      2.526343      5.966516
  H     -10.740997      0.006271      2.583767
  H     -10.531207      0.102805      0.070823
  H      -9.111656      1.889737     -0.950255
  H       0.440997      0.922857      5.124740
  H      -0.062581     -0.748632      5.422138
  H       0.400673     -0.221057      2.972944
  H      -0.941177      0.936439      3.013525
  H      -2.361316     -1.130478      3.933267
  H      -1.079837     -2.099012      3.160207
  H      -5.466166      1.650572      3.230641
  H      -6.497930      1.057496     -1.229872
  H      -5.256551     -0.098773     -3.136811
  H      -3.119679     -1.270901     -2.622341
  H      -5.772662     -0.415107      4.053126
  H      -7.016578      0.253357      5.126953
  H      -4.996022     -1.959727      5.805365
  H      -6.150636     -1.279095      6.972101
  H      -8.073866     -1.943414      5.519786
  H      -7.086954     -3.360635      5.975579
  H     -11.092295     -2.845268      3.031464
  H      -9.180296     -2.830531     -1.202807
  H      -6.766710     -2.801566     -1.965297
  H      -4.954661     -2.781804     -0.249799
95
Coordinates from ORCA-job orca E -6422.374704100724
  N      -3.199841      3.294859      4.083182
  Mo     -3.302511      1.412165      4.751578
  N      -5.035626      0.840154      5.575231
  C      -5.434842      1.451791      6.841776
  C      -4.639197      2.728773      7.064925
  N      -3.230540      2.494038      6.661439
  C      -2.483175      3.745366      6.390040
  C      -2.955333      4.347069      5.076292
  C      -2.528988      1.616213      7.627674
  C      -1.304686      1.025565      6.957191
  N      -1.601811      0.693739      5.569404
  H      -2.181278      5.054203      4.717709
  H      -3.859711      4.962546      5.249860
  H      -1.423908      3.469655      6.310016
  H      -2.592411      4.461809      7.224845
  H      -0.982845      0.130363      7.525292
  H      -0.447753      1.731873      7.010237
  H      -3.228279      0.815445      7.899722
  H      -2.265986      2.173082      8.545307
  H      -6.510993      1.708623      6.822916
  H      -5.304030      0.756456      7.695615
  H      -5.037666      3.524966      6.422478
  H      -4.690111      3.071690      8.113752
  C      -3.397805      3.862621      2.748503
  C      -4.439079      5.000139      2.661767
  C      -5.759496      4.731709      3.360676
  O      -6.665466      4.047076      2.451666
  C      -7.633468      3.316276      3.004810
  N      -7.771391      3.263275      4.320794
  C      -8.703073      2.410104      4.815571
  N      -9.464951      1.568094      4.148630
  C      -9.347539      1.630417      2.783487
  C     -10.095673      0.749330      1.968179
  C      -9.981726      0.855344      0.599324
  C      -9.158082      1.869146      0.056562
  N      -8.424229      2.699826      0.782049
  C      -8.485053      2.555187      2.126680
  C      -0.390806      0.195778      4.931046
  C      -0.579079     -0.016112      3.442792
  C      -1.587465     -1.125766      3.175831
  O      -2.170685     -0.971948      1.876090
  C      -3.249309     -0.179922      1.729798
  N      -3.780160      0.568306      2.742748
  C      -5.013289      1.130232      2.419128
  N      -5.647443      1.134468      1.285820
  C      -5.020331      0.529885      0.218958
  C      -5.574608      0.575838     -1.064029
  C      -4.898826     -0.060717     -2.104764
  C      -3.701749     -0.735459     -1.813194
  N      -3.145155     -0.812059     -0.602950
  C      -3.792415     -0.165099      0.411399
  C      -5.986555     -0.166542      5.130781
  C      -5.959482     -1.480224      5.927787
  C      -7.052500     -2.423571      5.463067
  O      -6.797876     -2.713362      4.059005
  C      -7.823943     -2.764143      3.211441
  N      -9.075362     -2.765609      3.636940
  C     -10.047819     -2.800534      2.688285
  N      -9.907900     -2.822459      1.377680
  C      -8.613271     -2.820734      0.925519
  C      -8.337483     -2.835017     -0.461941
  C      -7.022590     -2.838594     -0.875471
  C      -5.990419     -2.826630      0.092139
  N      -6.206494     -2.807695      1.400056
  C      -7.498153     -2.804638      1.808792
  H      -2.438695      4.280959      2.378162
  H      -3.670099      3.055578      2.059041
  H      -4.018565      5.913457      3.110853
  H      -4.617547      5.239428      1.602160
  H      -6.253320      5.663687      3.675848
  H      -5.621229      4.099918      4.247366
  H      -8.811362      2.420897      5.905202
  H     -10.737970      0.008846      2.445258
  H     -10.522249      0.177078     -0.062534
  H      -9.097622      1.992186     -1.029129
  H       0.440717      0.911887      5.099552
  H      -0.071374     -0.754648      5.410539
  H       0.382852     -0.244037      2.960263
  H      -0.954826      0.918628      2.994803
  H      -2.375903     -1.139021      3.941517
  H      -1.106731     -2.112863      3.154041
  H      -5.481845      1.658788      3.254425
  H      -6.515152      1.107784     -1.211290
  H      -5.285112     -0.048863     -3.124601
  H      -3.164142     -1.251716     -2.615969
  H      -5.784234     -0.414871      4.081938
  H      -7.016707      0.244774      5.172665
  H      -4.970484     -1.954402      5.822271
  H      -6.122451     -1.291756      7.001457
  H      -8.050305     -1.974556      5.557350
  H      -7.042411     -3.378170      6.009609
  H     -11.072932     -2.809654      3.074059
  H      -9.173366     -2.842894     -1.163657
  H      -6.762216     -2.844193     -1.934577
  H      -4.944381     -2.818888     -0.226583
95
Coordinates from ORCA-job orca E -6422.374938146784
  N      -3.206398      3.290540      4.083195
  Mo     -3.313691      1.408167      4.751200
  N      -5.042446      0.832583      5.583872
  C      -5.439895      1.449714      6.848073
  C      -4.641729      2.726081      7.065507
  N      -3.233996      2.488008      6.661322
  C      -2.484766      3.737368      6.388683
  C      -2.959830      4.340974      5.077176
  C      -2.531584      1.608296      7.625095
  C      -1.311079      1.015368      6.949151
  N      -1.612571      0.688693      5.560943
  H      -2.187070      5.049517      4.718842
  H      -3.864548      4.955831      5.254304
  H      -1.426559      3.458925      6.304269
  H      -2.589007      4.453360      7.224605
  H      -0.990614      0.117225      7.513300
  H      -0.452178      1.719194      7.001142
  H      -3.231642      0.808945      7.898797
  H      -2.264146      2.163617      8.542340
  H      -6.515685      1.708939      6.828404
  H      -5.310198      0.757589      7.704611
  H      -5.039745      3.519629      6.419365
  H      -4.690792      3.073601      8.112967
  C      -3.399559      3.858505      2.748227
  C      -4.430361      5.006429      2.664041
  C      -5.752929      4.738725      3.360484
  O      -6.663142      4.075503      2.438664
  C      -7.625863      3.324939      2.975005
  N      -7.758739      3.234620      4.289663
  C      -8.686109      2.365489      4.764033
  N      -9.450189      1.541615      4.077172
  C      -9.337940      1.641819      2.714311
  C     -10.088922      0.782671      1.878276
  C      -9.980683      0.925452      0.512573
  C      -9.158624      1.953439     -0.005938
  N      -8.421812      2.764581      0.738897
  C      -8.478590      2.584975      2.079650
  C      -0.402848      0.191043      4.918154
  C      -0.596165     -0.013698      3.429781
  C      -1.607998     -1.118958      3.160269
  O      -2.200028     -0.954847      1.865846
  C      -3.288451     -0.173789      1.735406
  N      -3.811218      0.568408      2.756655
  C      -5.050679      1.126459      2.448642
  N      -5.702193      1.124464      1.325186
  C      -5.085445      0.524589      0.249310
  C      -5.655723      0.570129     -1.026431
  C      -4.987191     -0.056841     -2.077510
  C      -3.780528     -0.721500     -1.803242
  N      -3.208670     -0.797826     -0.600208
  C      -3.849538     -0.161381      0.424708
  C      -5.984421     -0.188369      5.154006
  C      -5.937829     -1.495202      5.959971
  C      -7.018823     -2.456155      5.501250
  O      -6.762510     -2.754509      4.098977
  C      -7.783182     -2.779049      3.242981
  N      -9.037749     -2.749871      3.657673
  C     -10.003038     -2.755304      2.701405
  N      -9.853030     -2.773084      1.392058
  C      -8.555067     -2.803754      0.950363
  C      -8.269090     -2.817802     -0.434809
  C      -6.951967     -2.859701     -0.838503
  C      -5.927598     -2.885289      0.136973
  N      -6.152879     -2.863351      1.443341
  C      -7.446989     -2.823433      1.842510
  H      -2.436214      4.263984      2.375265
  H      -3.682802      3.053205      2.060845
  H      -4.004216      5.915568      3.115948
  H      -4.605461      5.249974      1.605005
  H      -6.240545      5.667925      3.692959
  H      -5.617076      4.090734      4.236250
  H      -8.787536      2.342550      5.854144
  H     -10.729806      0.030019      2.337951
  H     -10.524456      0.265130     -0.165054
  H      -9.103971      2.106418     -1.088491
  H       0.430612      0.904850      5.087551
  H      -0.083849     -0.762013      5.392605
  H       0.364308     -0.241973      2.944120
  H      -0.970703      0.923623      2.985869
  H      -2.390996     -1.138127      3.931170
  H      -1.128636     -2.106587      3.126876
  H      -5.510694      1.652108      3.290606
  H      -6.601527      1.095907     -1.160835
  H      -5.385382     -0.043429     -3.092772
  H      -3.247525     -1.229105     -2.614571
  H      -5.785433     -0.443293      4.106075
  H      -7.018082      0.212316      5.197295
  H      -4.942157     -1.955659      5.856209
  H      -6.101095     -1.303042      7.033101
  H      -8.022547     -2.020711      5.592876
  H      -6.994418     -3.406997      6.053814
  H     -11.031322     -2.742021      3.078436
  H      -9.099480     -2.795633     -1.142206
  H      -6.683856     -2.868486     -1.895629
  H      -4.880037     -2.909515     -0.174426
95
Coordinates from ORCA-job orca E -6422.375205340585
  N      -3.221398      3.282010      4.083968
  Mo     -3.337579      1.399922      4.752413
  N      -5.057669      0.819426      5.601826
  C      -5.449594      1.445635      6.862817
  C      -4.647879      2.721808      7.068141
  N      -3.241711      2.478498      6.661580
  C      -2.490453      3.725237      6.386333
  C      -2.968240      4.330673      5.076948
  C      -2.536077      1.596881      7.621205
  C      -1.322946      0.999741      6.934323
  N      -1.634189      0.679564      5.546514
  H      -2.195076      5.037306      4.716509
  H      -3.871781      4.947688      5.257999
  H      -1.433393      3.443678      6.297151
  H      -2.589304      4.440871      7.223393
  H      -1.002487      0.097153      7.491524
  H      -0.461025      1.699813      6.981602
  H      -3.236342      0.799623      7.899871
  H      -2.259917      2.150594      8.536628
  H      -6.525425      1.706475      6.844931
  H      -5.317780      0.759968      7.724090
  H      -5.046530      3.510206      6.415885
  H      -4.693086      3.077299      8.113284
  C      -3.406562      3.848550      2.747644
  C      -4.418654      5.015879      2.666652
  C      -5.745635      4.762070      3.361316
  O      -6.660568      4.123834      2.424881
  C      -7.616909      3.346946      2.934816
  N      -7.749527      3.204305      4.244943
  C      -8.675271      2.313840      4.682935
  N      -9.440467      1.518361      3.964108
  C      -9.324952      1.669320      2.606663
  C     -10.071796      0.841829      1.735561
  C      -9.956296      1.034352      0.376756
  C      -9.131008      2.080569     -0.099702
  N      -8.397862      2.862902      0.678533
  C      -8.463717      2.635439      2.011293
  C      -0.429030      0.178691      4.895007
  C      -0.629310     -0.021981      3.406631
  C      -1.649173     -1.118391      3.135144
  O      -2.254625     -0.940662      1.848374
  C      -3.349352     -0.166045      1.733765
  N      -3.866155      0.566397      2.764237
  C      -5.112232      1.120339      2.471026
  N      -5.775798      1.120663      1.354611
  C      -5.166075      0.530453      0.269203
  C      -5.747285      0.583296     -1.001200
  C      -5.084516     -0.032288     -2.062531
  C      -3.873001     -0.694045     -1.803203
  N      -3.291384     -0.777895     -0.605731
  C      -3.926030     -0.152528      0.429963
  C      -5.983934     -0.224879      5.195824
  C      -5.901389     -1.519651      6.016933
  C      -6.959748     -2.513874      5.572406
  O      -6.706883     -2.817919      4.170388
  C      -7.723653     -2.820624      3.308221
  N      -8.980441     -2.774755      3.714011
  C      -9.939425     -2.749255      2.752243
  N      -9.780764     -2.743677      1.444051
  C      -8.480560     -2.794404      1.010543
  C      -8.186439     -2.787961     -0.372836
  C      -6.869129     -2.862123     -0.770075
  C      -5.852671     -2.940547      0.210590
  N      -6.084260     -2.930487      1.516177
  C      -7.379052     -2.857663      1.909159
  H      -2.437273      4.232140      2.369673
  H      -3.708564      3.045037      2.065156
  H      -3.977841      5.918761      3.116330
  H      -4.591513      5.260021      1.607443
  H      -6.220326      5.693959      3.703634
  H      -5.618876      4.101404      4.229388
  H      -8.774676      2.242772      5.771201
  H     -10.715608      0.073306      2.164030
  H     -10.498103      0.400104     -0.327269
  H      -9.071531      2.275469     -1.175510
  H       0.408328      0.888304      5.062281
  H      -0.112353     -0.777126      5.365449
  H       0.328143     -0.255914      2.917507
  H      -0.998480      0.919263      2.965449
  H      -2.423542     -1.145403      3.913803
  H      -1.173466     -2.107563      3.084877
  H      -5.570585      1.633450      3.321762
  H      -6.696047      1.106387     -1.124107
  H      -5.490420     -0.011197     -3.074655
  H      -3.343184     -1.191674     -2.622847
  H      -5.789363     -0.489353      4.149212
  H      -7.024686      0.155121      5.241272
  H      -4.894511     -1.955076      5.912064
  H      -6.062386     -1.321119      7.089202
  H      -7.974405     -2.106164      5.667396
  H      -6.903791     -3.460095      6.130306
  H     -10.970134     -2.732266      3.122293
  H      -9.011812     -2.725723     -1.083168
  H      -6.595184     -2.857511     -1.825669
  H      -4.805775     -2.995741     -0.096795
95
Coordinates from ORCA-job orca E -6422.375482077882
  N      -3.230626      3.269936      4.074348
  Mo     -3.351583      1.390369      4.748891
  N      -5.067306      0.808340      5.607052
  C      -5.460319      1.444154      6.862429
  C      -4.658479      2.721857      7.057665
  N      -3.251797      2.475343      6.654818
  C      -2.499172      3.720346      6.375539
  C      -2.975358      4.321386      5.063394
  C      -2.547558      1.596114      7.617813
  C      -1.336916      0.993129      6.931057
  N      -1.648795      0.672553      5.542894
  H      -2.201551      5.025684      4.700165
  H      -3.878626      4.939787      5.242139
  H      -1.442193      3.437744      6.287965
  H      -2.598074      4.438722      7.210222
  H      -1.018759      0.089623      7.487931
  H      -0.472858      1.690452      6.976630
  H      -3.249146      0.801527      7.900652
  H      -2.268876      2.152643      8.530596
  H      -6.536430      1.704152      6.841829
  H      -5.328434      0.765959      7.729550
  H      -5.056378      3.504842      6.398455
  H      -4.704741      3.085360      8.100041
  C      -3.412679      3.831568      2.734904
  C      -4.416693      5.006789      2.653973
  C      -5.744548      4.757746      3.350174
  O      -6.667216      4.135158      2.410375
  C      -7.623291      3.354498      2.914840
  N      -7.743051      3.185592      4.223020
  C      -8.670775      2.291992      4.651090
  N      -9.450846      1.519107      3.923965
  C      -9.348598      1.697536      2.568754
  C     -10.109493      0.894307      1.687448
  C     -10.007072      1.117043      0.332187
  C      -9.179872      2.168349     -0.129669
  N      -8.429755      2.925065      0.657890
  C      -8.484775      2.668428      1.985779
  C      -0.444290      0.166276      4.893777
  C      -0.642452     -0.034513      3.405606
  C      -1.666841     -1.125465      3.131699
  O      -2.272477     -0.939333      1.846432
  C      -3.372380     -0.170957      1.737775
  N      -3.893796      0.552111      2.772740
  C      -5.146805      1.094224      2.484478
  N      -5.809190      1.098557      1.367401
  C      -5.193344      0.522838      0.276956
  C      -5.772491      0.582112     -0.993975
  C      -5.105628     -0.023907     -2.058453
  C      -3.893185     -0.684245     -1.801171
  N      -3.312802     -0.772861     -0.603707
  C      -3.950093     -0.154852      0.434925
  C      -5.978931     -0.254944      5.217935
  C      -5.870965     -1.541966      6.047704
  C      -6.910243     -2.558565      5.606483
  O      -6.655903     -2.861761      4.204448
  C      -7.669206     -2.831566      3.337785
  N      -8.925470     -2.760073      3.740332
  C      -9.881389     -2.700008      2.777630
  N      -9.719316     -2.679090      1.470191
  C      -8.419885     -2.759469      1.038953
  C      -8.123366     -2.743805     -0.343820
  C      -6.808663     -2.855092     -0.740326
  C      -5.797108     -2.978367      0.240672
  N      -6.029811     -2.975488      1.546360
  C      -7.322279     -2.865951      1.938938
  H      -2.441057      4.204744      2.353733
  H      -3.724222      3.027745      2.056850
  H      -3.968927      5.907946      3.099788
  H      -4.590448      5.248702      1.594350
  H      -6.210483      5.690977      3.699957
  H      -5.621041      4.088053      4.211707
  H      -8.757698      2.195288      5.738440
  H     -10.752925      0.119330      2.104974
  H     -10.561488      0.502952     -0.379762
  H      -9.131540      2.388827     -1.201062
  H       0.394741      0.873444      5.061514
  H      -0.131270     -0.789694      5.366441
  H       0.314534     -0.273747      2.918310
  H      -1.005301      0.908894      2.963154
  H      -2.440220     -1.154629      3.911125
  H      -1.194757     -2.116263      3.075932
  H      -5.613631      1.591260      3.340389
  H      -6.723279      1.101209     -1.115221
  H      -5.510249      0.002221     -3.070958
  H      -3.360113     -1.175065     -2.622825
  H      -5.784259     -0.525421      4.172502
  H      -7.025705      0.108768      5.263920
  H      -4.855475     -1.957525      5.944323
  H      -6.034418     -1.342283      7.119208
  H      -7.932667     -2.170914      5.702374
  H      -6.833494     -3.502937      6.164572
  H     -10.912206     -2.666507      3.145728
  H      -8.945677     -2.645127     -1.053953
  H      -6.532937     -2.843340     -1.795213
  H      -4.752224     -3.063924     -0.066897
95
Coordinates from ORCA-job orca E -6422.375841211770
  N      -3.245738      3.250656      4.065742
  Mo     -3.371202      1.373655      4.749139
  N      -5.080190      0.794594      5.621021
  C      -5.470117      1.439529      6.871980
  C      -4.666052      2.717705      7.054790
  N      -3.260521      2.466808      6.649811
  C      -2.505474      3.709378      6.363787
  C      -2.981220      4.305711      5.048773
  C      -2.556313      1.589036      7.614381
  C      -1.350720      0.977508      6.926458
  N      -1.667591      0.655628      5.539347
  H      -2.204067      5.002993      4.679305
  H      -3.880192      4.930135      5.225899
  H      -1.448906      3.424509      6.277037
  H      -2.602532      4.431594      7.195192
  H      -1.034898      0.073209      7.483216
  H      -0.482961      1.670494      6.967609
  H      -3.259888      0.798735      7.904447
  H      -2.271379      2.149039      8.522986
  H      -6.545951      1.700388      6.852205
  H      -5.336848      0.768498      7.744570
  H      -5.064664      3.496109      6.390669
  H      -4.709749      3.088884      8.094495
  C      -3.425428      3.807149      2.722296
  C      -4.416962      4.992970      2.637172
  C      -5.752109      4.760527      3.325672
  O      -6.675913      4.145012      2.382494
  C      -7.633592      3.363485      2.883089
  N      -7.750854      3.182092      4.189722
  C      -8.680111      2.285666      4.610169
  N      -9.463936      1.522967      3.877223
  C      -9.365850      1.715848      2.523186
  C     -10.132923      0.926880      1.634910
  C     -10.037166      1.170013      0.282385
  C      -9.207528      2.223191     -0.169053
  N      -8.448466      2.964160      0.624961
  C      -8.500151      2.690215      1.949399
  C      -0.467687      0.144263      4.887811
  C      -0.666491     -0.053296      3.399137
  C      -1.694765     -1.140121      3.119769
  O      -2.296314     -0.940780      1.834544
  C      -3.397738     -0.173559      1.732436
  N      -3.922704      0.535851      2.774962
  C      -5.182323      1.066661      2.496865
  N      -5.839612      1.088569      1.377006
  C      -5.216920      0.535824      0.277984
  C      -5.792068      0.613822     -0.993850
  C      -5.122598      0.022434     -2.065204
  C      -3.912523     -0.644189     -1.813304
  N      -3.335185     -0.749237     -0.615891
  C      -3.973072     -0.141997      0.429173
  C      -5.980176     -0.282869      5.247773
  C      -5.839506     -1.564254      6.082677
  C      -6.858439     -2.606484      5.653931
  O      -6.610504     -2.908259      4.250606
  C      -7.619784     -2.842907      3.380988
  N      -8.874673     -2.741693      3.779709
  C      -9.825069     -2.644086      2.814965
  N      -9.657187     -2.610152      1.508182
  C      -8.358938     -2.723183      1.080795
  C      -8.055575     -2.698224     -0.300705
  C      -6.742390     -2.839998     -0.692870
  C      -5.739033     -3.001331      0.290946
  N      -5.977747     -3.010768      1.595508
  C      -7.268467     -2.871316      1.983844
  H      -2.451394      4.166705      2.334819
  H      -3.750248      3.003338      2.050680
  H      -3.959533      5.889523      3.082290
  H      -4.585921      5.233943      1.576347
  H      -6.209253      5.702029      3.664217
  H      -5.643327      4.093109      4.190150
  H      -8.765187      2.177534      5.696572
  H     -10.774010      0.145170      2.043768
  H     -10.598499      0.570342     -0.435670
  H      -9.163389      2.458583     -1.236678
  H       0.374472      0.847223      5.055560
  H      -0.159506     -0.813472      5.360231
  H       0.289412     -0.294677      2.911503
  H      -1.024303      0.893621      2.959904
  H      -2.468969     -1.171847      3.898324
  H      -1.226841     -2.132382      3.057373
  H      -5.656197      1.541913      3.361210
  H      -6.742938      1.133846     -1.110749
  H      -5.525213      0.061867     -3.078016
  H      -3.378852     -1.126586     -2.639583
  H      -5.791192     -0.552661      4.200541
  H      -7.033805      0.062122      5.304085
  H      -4.815992     -1.958464      5.973552
  H      -5.999171     -1.362943      7.154171
  H      -7.888776     -2.242628      5.760351
  H      -6.752225     -3.548834      6.209889
  H     -10.855293     -2.585181      3.180801
  H      -8.871747     -2.566622     -1.013127
  H      -6.461169     -2.818591     -1.745945
  H      -4.694667     -3.109651     -0.012870
95
Coordinates from ORCA-job orca E -6422.376216293901
  N      -3.257915      3.238744      4.063579
  Mo     -3.385013      1.364921      4.754833
  N      -5.085871      0.788275      5.641292
  C      -5.469045      1.436203      6.892150
  C      -4.664894      2.716115      7.064682
  N      -3.261400      2.465147      6.651622
  C      -2.507781      3.707371      6.357990
  C      -2.986297      4.298175      5.040961
  C      -2.552079      1.589864      7.614483
  C      -1.352067      0.971629      6.922833
  N      -1.678758      0.644628      5.538859
  H      -2.207450      4.990147      4.664767
  H      -3.881804      4.926559      5.216906
  H      -1.451048      3.423049      6.270893
  H      -2.603766      4.432860      7.186410
  H      -1.035728      0.068923      7.481414
  H      -0.481414      1.661648      6.955962
  H      -3.255517      0.802836      7.913992
  H      -2.258876      2.154127      8.517902
  H      -6.545242      1.695702      6.879419
  H      -5.328699      0.768872      7.766717
  H      -5.067739      3.492228      6.400508
  H      -4.703327      3.090907      8.103182
  C      -3.438374      3.792031      2.717400
  C      -4.424018      4.979777      2.628938
  C      -5.764005      4.754090      3.308643
  O      -6.685895      4.151756      2.356836
  C      -7.645534      3.364860      2.842711
  N      -7.765836      3.158946      4.144881
  C      -8.698166      2.255361      4.544487
  N      -9.480503      1.508904      3.793775
  C      -9.381699      1.731108      2.443247
  C     -10.148793      0.964406      1.536092
  C     -10.048199      1.238023      0.188974
  C      -9.212426      2.295724     -0.237584
  N      -8.453981      3.017185      0.575214
  C      -8.512291      2.715070      1.893208
  C      -0.489276      0.116726      4.884672
  C      -0.695949     -0.086498      3.397749
  C      -1.739658     -1.162059      3.124626
  O      -2.337121     -0.956588      1.838041
  C      -3.431430     -0.178357      1.737306
  N      -3.952526      0.528366      2.784136
  C      -5.213641      1.058290      2.513966
  N      -5.863651      1.101700      1.390288
  C      -5.238795      0.562833      0.285396
  C      -5.806972      0.663465     -0.987957
  C      -5.140432      0.076333     -2.063555
  C      -3.941171     -0.610867     -1.813875
  N      -3.369301     -0.735557     -0.615825
  C      -4.001933     -0.128266      0.432861
  C      -5.975897     -0.300666      5.279630
  C      -5.791800     -1.581746      6.108412
  C      -6.783273     -2.655557      5.694206
  O      -6.550215     -2.951760      4.287137
  C      -7.564485     -2.859504      3.425364
  N      -8.814357     -2.745196      3.835412
  C      -9.771854     -2.625678      2.880271
  N      -9.614369     -2.584018      1.572119
  C      -8.321345     -2.709692      1.133050
  C      -8.028842     -2.678081     -0.250748
  C      -6.720283     -2.831269     -0.654747
  C      -5.710636     -3.010100      0.319507
  N      -5.939153     -3.028784      1.625868
  C      -7.225012     -2.878314      2.025752
  H      -2.463560      4.148428      2.327908
  H      -3.768974      2.988621      2.048808
  H      -3.963071      5.872497      3.078000
  H      -4.589430      5.223020      1.567778
  H      -6.215751      5.699664      3.643573
  H      -5.668712      4.082389      4.170854
  H      -8.786481      2.126107      5.628307
  H     -10.789801      0.172348      1.924016
  H     -10.609957      0.658033     -0.544450
  H      -9.161417      2.552547     -1.299864
  H       0.361553      0.810862      5.044861
  H      -0.190993     -0.841685      5.361998
  H       0.255316     -0.342485      2.908899
  H      -1.041025      0.863416      2.955675
  H      -2.514350     -1.180455      3.903637
  H      -1.285970     -2.160722      3.065437
  H      -5.689307      1.522419      3.383403
  H      -6.751524      1.195626     -1.103112
  H      -5.539082      0.131354     -3.077151
  H      -3.412881     -1.094811     -2.642737
  H      -5.799195     -0.561360      4.227638
  H      -7.035634      0.023593      5.357635
  H      -4.758812     -1.946059      5.985329
  H      -5.943750     -1.385768      7.182023
  H      -7.823063     -2.326057      5.820646
  H      -6.634688     -3.595258      6.244288
  H     -10.797808     -2.558336      3.256522
  H      -8.849283     -2.531934     -0.955732
  H      -6.447252     -2.803690     -1.709782
  H      -4.669655     -3.127610      0.006323
95
Coordinates from ORCA-job orca E -6422.376551940257
  N      -3.273083      3.224369      4.060421
  Mo     -3.401293      1.353296      4.758060
  N      -5.096361      0.781862      5.658071
  C      -5.472637      1.433883      6.908568
  C      -4.665029      2.713078      7.072738
  N      -3.264675      2.457769      6.651168
  C      -2.509683      3.697587      6.350488
  C      -2.992547      4.286058      5.033633
  C      -2.552727      1.582887      7.612232
  C      -1.358642      0.957449      6.917042
  N      -1.694173      0.627745      5.535963
  H      -2.211948      4.973239      4.651897
  H      -3.884021      4.919054      5.211423
  H      -1.453932      3.410706      6.260491
  H      -2.600951      4.425798      7.176975
  H      -1.044129      0.055464      7.477652
  H      -0.484459      1.643427      6.943659
  H      -3.257533      0.799953      7.918960
  H      -2.251751      2.149635      8.511701
  H      -6.548242      1.695803      6.901281
  H      -5.328951      0.769005      7.784621
  H      -5.069759      3.488607      6.408996
  H      -4.696402      3.091110      8.110223
  C      -3.453894      3.774123      2.712532
  C      -4.427375      4.969516      2.619926
  C      -5.772463      4.757728      3.292866
  O      -6.693502      4.162393      2.337166
  C      -7.653363      3.371796      2.814084
  N      -7.773135      3.149274      4.113163
  C      -8.704945      2.240185      4.501193
  N      -9.486304      1.502983      3.740353
  C      -9.390297      1.745393      2.392656
  C     -10.157540      0.991082      1.475393
  C     -10.057102      1.283610      0.131925
  C      -9.220175      2.345452     -0.280676
  N      -8.462186      3.056477      0.542182
  C      -8.521487      2.736998      1.855973
  C      -0.512209      0.089593      4.877100
  C      -0.724735     -0.106350      3.390028
  C      -1.775924     -1.174426      3.113562
  O      -2.370938     -0.956949      1.827491
  C      -3.466494     -0.179295      1.735330
  N      -3.981259      0.522562      2.788701
  C      -5.244926      1.051428      2.531028
  N      -5.902343      1.098042      1.411362
  C      -5.283269      0.567544      0.299334
  C      -5.860386      0.673335     -0.969549
  C      -5.200508      0.092523     -2.052517
  C      -3.998581     -0.594406     -1.814592
  N      -3.417708     -0.723485     -0.621217
  C      -4.043886     -0.121521      0.434293
  C      -5.981159     -0.314682      5.307000
  C      -5.764664     -1.593683      6.131718
  C      -6.735024     -2.690202      5.729301
  O      -6.507927     -2.984363      4.320980
  C      -7.514569     -2.857616      3.454326
  N      -8.764119     -2.713887      3.856421
  C      -9.711665     -2.565670      2.894960
  N      -9.543276     -2.520523      1.588147
  C      -8.250299     -2.673029      1.157854
  C      -7.945615     -2.638512     -0.223158
  C      -6.637710     -2.821503     -0.617811
  C      -5.640667     -3.033160      0.363025
  N      -5.880530     -3.054075      1.667106
  C      -7.165460     -2.874352      2.057473
  H      -2.477124      4.119906      2.317245
  H      -3.795050      2.970757      2.049316
  H      -3.960482      5.857570      3.072388
  H      -4.586197      5.215466      1.558446
  H      -6.218407      5.708579      3.621489
  H      -5.689172      4.087142      4.157249
  H      -8.793065      2.097951      5.583383
  H     -10.796252      0.191643      1.851489
  H     -10.618474      0.714042     -0.610125
  H      -9.166358      2.614411     -1.339913
  H       0.346320      0.774643      5.036917
  H      -0.222421     -0.873125      5.350829
  H       0.224073     -0.365883      2.897992
  H      -1.064746      0.847358      2.952939
  H      -2.550930     -1.189344      3.892451
  H      -1.329811     -2.176044      3.050479
  H      -5.716331      1.508216      3.406815
  H      -6.806792      1.204087     -1.075473
  H      -5.606603      0.151403     -3.062925
  H      -3.476873     -1.075449     -2.649290
  H      -5.816981     -0.571061      4.252026
  H      -7.043198     -0.003733      5.403301
  H      -4.725383     -1.935451      5.998041
  H      -5.910374     -1.399661      7.206835
  H      -7.781167     -2.387512      5.868076
  H      -6.555032     -3.625538      6.277388
  H     -10.738503     -2.474718      3.264238
  H      -8.756095     -2.467071     -0.933873
  H      -6.355403     -2.793352     -1.670468
  H      -4.600007     -3.173348      0.058014
95
Coordinates from ORCA-job orca E -6422.376892539802
  N      -3.285122      3.221491      4.063321
  Mo     -3.413965      1.350730      4.762431
  N      -5.105393      0.781904      5.669005
  C      -5.476502      1.432684      6.921521
  C      -4.666796      2.711240      7.083956
  N      -3.269101      2.454784      6.654705
  C      -2.515251      3.694311      6.351812
  C      -3.002395      4.283025      5.036739
  C      -2.552763      1.579068      7.611642
  C      -1.362400      0.951919      6.911600
  N      -1.705211      0.619094      5.533507
  H      -2.221930      4.969822      4.653743
  H      -3.893073      4.916538      5.216732
  H      -1.459705      3.407646      6.259697
  H      -2.604941      4.422553      7.178516
  H      -1.047608      0.051051      7.474131
  H      -0.486613      1.636079      6.933385
  H      -3.256535      0.797241      7.922961
  H      -2.246126      2.146468      8.509055
  H      -6.551938      1.695820      6.920284
  H      -5.329026      0.766321      7.795837
  H      -5.072949      3.488715      6.423216
  H      -4.692846      3.088415      8.121906
  C      -3.464604      3.771437      2.716123
  C      -4.431329      4.971056      2.620164
  C      -5.781639      4.769006      3.285940
  O      -6.701097      4.180089      2.324956
  C      -7.657978      3.377671      2.786363
  N      -7.778051      3.128580      4.079998
  C      -8.704170      2.205748      4.448898
  N      -9.480829      1.480322      3.672091
  C      -9.386166      1.752075      2.329729
  C     -10.148804      1.012114      1.397356
  C     -10.046070      1.329610      0.059431
  C      -9.210789      2.400385     -0.332141
  N      -8.458243      3.100190      0.506077
  C      -8.520914      2.757640      1.813683
  C      -0.530854      0.067392      4.870634
  C      -0.750914     -0.130601      3.384617
  C      -1.810915     -1.191481      3.114592
  O      -2.409174     -0.973361      1.829471
  C      -3.495879     -0.182842      1.738715
  N      -4.000667      0.522677      2.795093
  C      -5.260977      1.061788      2.543591
  N      -5.922849      1.113271      1.426434
  C      -5.310227      0.584166      0.311045
  C      -5.890546      0.698451     -0.955443
  C      -5.236983      0.118998     -2.042701
  C      -4.037895     -0.575679     -1.811518
  N      -3.454185     -0.713777     -0.620523
  C      -4.074746     -0.113861      0.439405
  C      -5.982596     -0.324539      5.327136
  C      -5.724966     -1.602474      6.141589
  C      -6.672648     -2.723321      5.754316
  O      -6.462483     -3.015467      4.343042
  C      -7.471804     -2.861146      3.483487
  N      -8.715856     -2.692112      3.894133
  C      -9.667413     -2.529445      2.938417
  N      -9.507649     -2.495471      1.630430
  C      -8.220193     -2.667486      1.191694
  C      -7.924568     -2.642836     -0.191111
  C      -6.621643     -2.842815     -0.593972
  C      -5.619593     -3.060203      0.380584
  N      -5.851423     -3.074362      1.686242
  C      -7.132077     -2.880780      2.084275
  H      -2.486350      4.113329      2.320170
  H      -3.808273      2.968838      2.053040
  H      -3.963187      5.855852      3.078319
  H      -4.582605      5.221819      1.558987
  H      -6.223494      5.723637      3.610263
  H      -5.709074      4.100379      4.153139
  H      -8.791233      2.042637      5.528249
  H     -10.784587      0.202673      1.756375
  H     -10.603315      0.772211     -0.695340
  H      -9.153049      2.686957     -1.387123
  H       0.335366      0.744665      5.024536
  H      -0.247527     -0.896755      5.345346
  H       0.194489     -0.398359      2.889752
  H      -1.086042      0.824018      2.946351
  H      -2.583367     -1.195265      3.895924
  H      -1.373308     -2.196992      3.055197
  H      -5.725601      1.518597      3.423176
  H      -6.834806      1.234021     -1.055769
  H      -5.645323      0.184996     -3.051765
  H      -3.522266     -1.056132     -2.650312
  H      -5.837785     -0.572567      4.267716
  H      -7.045195     -0.029614      5.450718
  H      -4.679805     -1.917187      5.990116
  H      -5.858811     -1.412774      7.219504
  H      -7.723887     -2.451103      5.913490
  H      -6.454612     -3.653325      6.297738
  H     -10.689780     -2.417049      3.314532
  H      -8.737013     -2.464512     -0.897490
  H      -6.346779     -2.823288     -1.648895
  H      -4.581568     -3.205210      0.069983
95
Coordinates from ORCA-job orca E -6422.377222546354
  N      -3.295992      3.211256      4.059610
  Mo     -3.427977      1.342619      4.764207
  N      -5.116871      0.778092      5.678615
  C      -5.484923      1.433849      6.929011
  C      -4.672579      2.711501      7.084996
  N      -3.276417      2.451058      6.653384
  C      -2.521641      3.688475      6.345513
  C      -3.010980      4.274373      5.030305
  C      -2.558482      1.577163      7.610790
  C      -1.371962      0.945527      6.908175
  N      -1.719271      0.607825      5.532436
  H      -2.230846      4.959970      4.644773
  H      -3.901634      4.908283      5.210526
  H      -1.466565      3.400386      6.251987
  H      -2.608891      4.418981      7.170626
  H      -1.057595      0.045929      7.473248
  H      -0.494706      1.627755      6.924917
  H      -3.262179      0.797522      7.927477
  H      -2.247383      2.146936      8.505107
  H      -6.560289      1.698030      6.929045
  H      -5.336092      0.770625      7.805456
  H      -5.078795      3.487664      6.422701
  H      -4.695149      3.092140      8.121784
  C      -3.473952      3.757690      2.711380
  C      -4.432765      4.964066      2.614240
  C      -5.786190      4.768647      3.276834
  O      -6.707317      4.189592      2.311268
  C      -7.662133      3.378486      2.761539
  N      -7.778425      3.105282      4.050451
  C      -8.704022      2.175746      4.404505
  N      -9.485392      1.467495      3.616926
  C      -9.394986      1.764862      2.279937
  C     -10.162701      1.044926      1.336492
  C     -10.063111      1.387107      0.004449
  C      -9.225790      2.462664     -0.369881
  N      -8.468209      3.144125      0.479127
  C      -8.528762      2.777530      1.780021
  C      -0.548286      0.048054      4.869276
  C      -0.769812     -0.147063      3.383132
  C      -1.833777     -1.202893      3.111683
  O      -2.433691     -0.979699      1.828220
  C      -3.522652     -0.191623      1.741965
  N      -4.028579      0.508230      2.801864
  C      -5.291643      1.043435      2.553547
  N      -5.954771      1.097127      1.437162
  C      -5.340062      0.577048      0.318725
  C      -5.919639      0.697572     -0.947476
  C      -5.262000      0.129381     -2.038180
  C      -4.059675     -0.560808     -1.810974
  N      -3.476949     -0.705514     -0.620442
  C      -4.101818     -0.117208      0.443518
  C      -5.984150     -0.341224      5.352357
  C      -5.692419     -1.614203      6.162709
  C      -6.617451     -2.756645      5.781285
  O      -6.413164     -3.047684      4.368795
  C      -7.420937     -2.864516      3.512284
  N      -8.659409     -2.671279      3.928709
  C      -9.611190     -2.482375      2.978411
  N      -9.456461     -2.443990      1.670289
  C      -8.174690     -2.639011      1.224739
  C      -7.885091     -2.610398     -0.159183
  C      -6.588279     -2.831610     -0.569511
  C      -5.585499     -3.071886      0.398822
  N      -5.811505     -3.092214      1.705658
  C      -7.086934     -2.879611      2.111202
  H      -2.494318      4.091757      2.312720
  H      -3.823748      2.954991      2.051261
  H      -3.960815      5.846238      3.073570
  H      -4.579663      5.216309      1.552821
  H      -6.222212      5.725133      3.603141
  H      -5.720274      4.097070      4.142426
  H      -8.784330      1.989142      5.480567
  H     -10.799529      0.230390      1.681965
  H     -10.624042      0.845295     -0.758793
  H      -9.170709      2.769702     -1.419368
  H       0.321952      0.719885      5.023480
  H      -0.270199     -0.918069      5.343034
  H       0.173914     -0.417731      2.886644
  H      -1.101876      0.809685      2.946524
  H      -2.605397     -1.206023      3.893636
  H      -1.399540     -2.209842      3.049560
  H      -5.756730      1.496440      3.434989
  H      -6.866252      1.229346     -1.044964
  H      -5.669142      0.201428     -3.047333
  H      -3.540039     -1.030922     -2.653161
  H      -5.853884     -0.587818      4.290524
  H      -7.047750     -0.059900      5.494471
  H      -4.641648     -1.904314      6.001124
  H      -5.820610     -1.428576      7.242043
  H      -7.673436     -2.509444      5.948687
  H      -6.371750     -3.681215      6.321804
  H     -10.629112     -2.351143      3.359751
  H      -8.696976     -2.410539     -0.860576
  H      -6.318233     -2.809560     -1.625529
  H      -4.551526     -3.231261      0.082395
95
Coordinates from ORCA-job orca E -6422.377494081454
  N      -3.299648      3.209462      4.054138
  Mo     -3.427677      1.341659      4.762903
  N      -5.123182      0.785865      5.670170
  C      -5.492319      1.441611      6.920171
  C      -4.678991      2.717726      7.078276
  N      -3.282354      2.456069      6.648885
  C      -2.530394      3.694055      6.339068
  C      -3.020585      4.274864      5.022938
  C      -2.562624      1.588506      7.611022
  C      -1.374707      0.957476      6.910121
  N      -1.722070      0.604322      5.539013
  H      -2.243123      4.963148      4.637303
  H      -3.915131      4.904871      5.201364
  H      -1.474100      3.409611      6.248131
  H      -2.622017      4.426522      7.162336
  H      -1.056289      0.064691      7.484461
  H      -0.500818      1.643768      6.920026
  H      -3.263398      0.807534      7.930825
  H      -2.254063      2.163059      8.502985
  H      -6.567766      1.705878      6.918614
  H      -5.344564      0.777526      7.796018
  H      -5.083541      3.495083      6.416327
  H      -4.701449      3.097768      8.115358
  C      -3.477885      3.751795      2.706946
  C      -4.441167      4.956481      2.609093
  C      -5.794142      4.761067      3.274799
  O      -6.717474      4.169101      2.318332
  C      -7.669518      3.355315      2.771435
  N      -7.777066      3.071596      4.058958
  C      -8.708167      2.146910      4.413614
  N      -9.508453      1.457533      3.628479
  C      -9.426653      1.765392      2.294284
  C     -10.215995      1.066151      1.353526
  C     -10.123581      1.415039      0.023034
  C      -9.270978      2.478616     -0.352732
  N      -8.494982      3.142234      0.494139
  C      -8.550361      2.768765      1.792930
  C      -0.552313      0.029881      4.883887
  C      -0.772602     -0.171567      3.398575
  C      -1.836646     -1.226213      3.131399
  O      -2.436634     -1.012954      1.846882
  C      -3.515207     -0.212046      1.752320
  N      -4.019796      0.497100      2.806720
  C      -5.273925      1.048233      2.546158
  N      -5.932440      1.101959      1.426907
  C      -5.317550      0.568971      0.314970
  C      -5.889254      0.688316     -0.955164
  C      -5.226987      0.114629     -2.040120
  C      -4.027660     -0.577440     -1.804618
  N      -3.454538     -0.724494     -0.609687
  C      -4.085606     -0.135488      0.449870
  C      -5.990575     -0.337034      5.350103
  C      -5.672024     -1.612652      6.145283
  C      -6.583407     -2.768290      5.767050
  O      -6.389085     -3.060288      4.353401
  C      -7.397134     -2.850378      3.502526
  N      -8.627453     -2.625120      3.926743
  C      -9.581442     -2.420078      2.982217
  N      -9.436624     -2.394653      1.673260
  C      -8.162090     -2.615999      1.218791
  C      -7.881670     -2.594440     -0.167193
  C      -6.591063     -2.833233     -0.585530
  C      -5.584799     -3.083325      0.376593
  N      -5.802631     -3.101918      1.684864
  C      -7.072710     -2.872831      2.098636
  H      -2.499487      4.087972      2.307857
  H      -3.821749      2.945805      2.046957
  H      -3.973465      5.841418      3.067767
  H      -4.586303      5.208561      1.547427
  H      -6.233133      5.718622      3.592622
  H      -5.723481      4.101429      4.149589
  H      -8.773629      1.945804      5.488068
  H     -10.864791      0.261736      1.700608
  H     -10.700068      0.886740     -0.737856
  H      -9.220819      2.792229     -1.400662
  H       0.322398      0.695875      5.036509
  H      -0.281456     -0.935355      5.363258
  H       0.170580     -0.444836      2.902485
  H      -1.106249      0.783231      2.957699
  H      -2.609978     -1.223259      3.911458
  H      -1.403073     -2.234198      3.077357
  H      -5.735167      1.518520      3.420584
  H      -6.833020      1.224068     -1.059113
  H      -5.626073      0.187522     -3.052504
  H      -3.501370     -1.045245     -2.643958
  H      -5.884292     -0.572752      4.282925
  H      -7.049561     -0.057823      5.519201
  H      -4.619046     -1.885151      5.967236
  H      -5.788082     -1.435274      7.227284
  H      -7.641468     -2.538528      5.943317
  H      -6.315540     -3.688997      6.303342
  H     -10.592340     -2.260651      3.370126
  H      -8.694160     -2.382262     -0.864248
  H      -6.328539     -2.817384     -1.643603
  H      -4.554925     -3.253509      0.054104
95
Coordinates from ORCA-job orca E -6422.377838570448
  N      -3.308823      3.202105      4.055293
  Mo     -3.438993      1.335337      4.767358
  N      -5.130789      0.780699      5.681579
  C      -5.496044      1.438604      6.931251
  C      -4.680689      2.714153      7.084196
  N      -3.285249      2.450903      6.651379
  C      -2.532133      3.687814      6.337931
  C      -3.025439      4.268142      5.022513
  C      -2.563891      1.581942      7.611294
  C      -1.379465      0.947955      6.906657
  N      -1.732297      0.596161      5.536164
  H      -2.248718      4.955765      4.634095
  H      -3.918653      4.898885      5.203073
  H      -1.476620      3.401474      6.243374
  H      -2.619312      4.421111      7.160783
  H      -1.060736      0.054072      7.478873
  H      -0.503912      1.632326      6.913858
  H      -3.265198      0.802450      7.934017
  H      -2.250821      2.156112      8.501886
  H      -6.571057      1.704312      6.931750
  H      -5.347030      0.776302      7.808419
  H      -5.086345      3.490208      6.421457
  H      -4.700231      3.096363      8.120453
  C      -3.486244      3.742830      2.705852
  C      -4.441534      4.953232      2.607037
  C      -5.798816      4.763065      3.264983
  O      -6.720899      4.184434      2.299549
  C      -7.670794      3.363354      2.743825
  N      -7.775333      3.064496      4.028156
  C      -8.703277      2.133066      4.373533
  N      -9.503262      1.451139      3.581986
  C      -9.424224      1.773810      2.250645
  C     -10.213127      1.083339      1.302969
  C     -10.124771      1.449171     -0.023467
  C      -9.275054      2.518371     -0.388081
  N      -8.497844      3.172785      0.464945
  C      -8.550783      2.784695      1.759685
  C      -0.566688      0.020854      4.876571
  C      -0.793473     -0.178142      3.391866
  C      -1.861231     -1.230941      3.127172
  O      -2.464670     -1.013067      1.844920
  C      -3.543785     -0.211912      1.757952
  N      -4.042952      0.492814      2.817892
  C      -5.302669      1.036239      2.570641
  N      -5.968090      1.093668      1.455842
  C      -5.357382      0.570706      0.336262
  C      -5.937770      0.694466     -0.929432
  C      -5.281882      0.126617     -2.021454
  C      -4.079746     -0.564357     -1.796910
  N      -3.497797     -0.714620     -0.606807
  C      -4.122026     -0.129972      0.459528
  C      -5.990282     -0.350034      5.370673
  C      -5.647913     -1.624122      6.158777
  C      -6.546228     -2.791439      5.785722
  O      -6.357454     -3.082159      4.370947
  C      -7.356758     -2.839874      3.517899
  N      -8.581566     -2.582483      3.938686
  C      -9.528018     -2.353500      2.992186
  N      -9.379970     -2.335322      1.683217
  C      -8.110590     -2.590780      1.232279
  C      -7.827310     -2.583806     -0.153351
  C      -6.541625     -2.854620     -0.567948
  C      -5.543064     -3.121621      0.397597
  N      -5.764221     -3.130804      1.705360
  C      -7.029496     -2.871127      2.115374
  H      -2.506480      4.071216      2.303395
  H      -3.838190      2.938338      2.048631
  H      -3.969577      5.833867      3.069187
  H      -4.581656      5.208096      1.545216
  H      -6.232669      5.722320      3.584808
  H      -5.737526      4.097554      4.135746
  H      -8.767741      1.920385      5.445801
  H     -10.858000      0.272124      1.641273
  H     -10.702993      0.930337     -0.789473
  H      -9.228342      2.845019     -1.431746
  H       0.310022      0.684466      5.026996
  H      -0.297304     -0.945665      5.354215
  H       0.147031     -0.452102      2.891517
  H      -1.126249      0.778441      2.954451
  H      -2.631709     -1.228729      3.910476
  H      -1.430472     -2.239725      3.068744
  H      -5.761104      1.496575      3.451845
  H      -6.883653      1.228164     -1.024891
  H      -5.688721      0.201962     -3.030522
  H      -3.558697     -1.028542     -2.641524
  H      -5.894517     -0.580367      4.300861
  H      -7.050857     -0.083072      5.553140
  H      -4.592872     -1.882338      5.970897
  H      -5.756434     -1.452053      7.242222
  H      -7.605893     -2.575269      5.969902
  H      -6.261656     -3.709331      6.317733
  H     -10.534799     -2.166236      3.378339
  H      -8.633553     -2.356414     -0.853009
  H      -6.276474     -2.848492     -1.625345
  H      -4.515230     -3.312151      0.078358
95
Coordinates from ORCA-job orca E -6422.378144726422
  N      -3.320220      3.195982      4.060405
  Mo     -3.448868      1.330384      4.775779
  N      -5.138634      0.780150      5.695751
  C      -5.497242      1.438137      6.947353
  C      -4.679810      2.713018      7.095990
  N      -3.286370      2.448001      6.657274
  C      -2.533287      3.684039      6.339159
  C      -3.031821      4.263377      5.025043
  C      -2.562244      1.578740      7.614654
  C      -1.381350      0.941893      6.906406
  N      -1.741053      0.587904      5.537858
  H      -2.256268      4.950086      4.632441
  H      -3.923542      4.894921      5.208607
  H      -1.478546      3.396408      6.240100
  H      -2.615764      4.418219      7.161549
  H      -1.060907      0.048888      7.478747
  H      -0.504849      1.625303      6.908518
  H      -3.263638      0.800719      7.940992
  H      -2.244523      2.153285      8.503423
  H      -6.571870      1.704931      6.953148
  H      -5.344574      0.775881      7.824178
  H      -5.087251      3.489233      6.434568
  H      -4.694568      3.095712      8.132094
  C      -3.500103      3.734549      2.709361
  C      -4.449672      4.948163      2.610383
  C      -5.809546      4.764836      3.263432
  O      -6.730568      4.194022      2.293137
  C      -7.681093      3.369588      2.728252
  N      -7.788106      3.058394      4.009241
  C      -8.717468      2.124100      4.343070
  N      -9.516448      1.450919      3.542985
  C      -9.434822      1.786679      2.214499
  C     -10.222801      1.107461      1.257688
  C     -10.130490      1.486981     -0.065019
  C      -9.276082      2.556207     -0.416964
  N      -8.500014      3.200406      0.444935
  C      -8.558534      2.800786      1.736101
  C      -0.579040      0.011656      4.874134
  C      -0.810548     -0.184415      3.389635
  C      -1.879264     -1.237566      3.126018
  O      -2.483281     -1.019277      1.843829
  C      -3.561653     -0.216995      1.757683
  N      -4.059876      0.486510      2.818786
  C      -5.321755      1.025997      2.575957
  N      -5.989490      1.082516      1.462543
  C      -5.379038      0.564238      0.340472
  C      -5.963044      0.687778     -0.923479
  C      -5.308501      0.122843     -2.017771
  C      -4.103379     -0.564430     -1.797025
  N      -3.517930     -0.714384     -0.608603
  C      -4.141310     -0.132726      0.459941
  C      -5.992649     -0.356730      5.392829
  C      -5.619776     -1.631789      6.164932
  C      -6.500016     -2.813331      5.795440
  O      -6.320209     -3.096655      4.377966
  C      -7.316049     -2.827043      3.528787
  N      -8.531759     -2.536609      3.954136
  C      -9.476795     -2.286657      3.011339
  N      -9.334996     -2.280909      1.701346
  C      -8.074094     -2.568260      1.246025
  C      -7.797990     -2.578256     -0.141027
  C      -6.519787     -2.877258     -0.560082
  C      -5.521626     -3.155828      0.402558
  N      -5.736923     -3.153818      1.711179
  C      -6.994955     -2.866970      2.125474
  H      -2.520372      4.058543      2.302496
  H      -3.858365      2.930664      2.055200
  H      -3.973613      5.825228      3.074951
  H      -4.586943      5.205209      1.548644
  H      -6.239042      5.727263      3.580558
  H      -5.756050      4.098281      4.133834
  H      -8.784736      1.900923      5.413012
  H     -10.869353      0.293520      1.585912
  H     -10.708684      0.978185     -0.837884
  H      -9.224079      2.892039     -1.457602
  H       0.299988      0.672668      5.023535
  H      -0.311865     -0.956526      5.349728
  H       0.128295     -0.456935      2.885392
  H      -1.144579      0.773244      2.956064
  H      -2.649044     -1.236491      3.910187
  H      -1.448691     -2.246179      3.066241
  H      -5.781896      1.478618      3.460251
  H      -6.910589      1.219149     -1.016129
  H      -5.718614      0.197347     -3.025545
  H      -3.583563     -1.027038     -2.643266
  H      -5.915703     -0.576465      4.319202
  H      -7.052598     -0.102995      5.596987
  H      -4.563094     -1.870676      5.961143
  H      -5.716791     -1.470210      7.251228
  H      -7.561362     -2.617420      5.992337
  H      -6.191443     -3.728360      6.318651
  H     -10.476025     -2.070061      3.402008
  H      -8.603377     -2.341536     -0.838417
  H      -6.260031     -2.883867     -1.618853
  H      -4.498487     -3.366036      0.079947
95
Coordinates from ORCA-job orca E -6422.378447380463
  N      -3.327328      3.192680      4.060753
  Mo     -3.454209      1.327922      4.777888
  N      -5.144627      0.780718      5.698093
  C      -5.500583      1.438597      6.950528
  C      -4.682592      2.713151      7.097480
  N      -3.289435      2.447564      6.657932
  C      -2.537073      3.683514      6.337513
  C      -3.038246      4.261200      5.023771
  C      -2.564247      1.579560      7.615704
  C      -1.384740      0.941230      6.906400
  N      -1.747540      0.583265      5.539545
  H      -2.264439      4.948651      4.629108
  H      -3.930388      4.891874      5.208627
  H      -1.482428      3.396079      6.236625
  H      -2.618199      4.418325      7.159454
  H      -1.062078      0.049965      7.480095
  H      -0.508860      1.625336      6.904455
  H      -3.265473      0.802181      7.944077
  H      -2.245268      2.155232      8.503261
  H      -6.575076      1.705704      6.957971
  H      -5.346570      0.776421      7.827258
  H      -5.090315      3.488916      6.435765
  H      -4.696246      3.096449      8.133366
  C      -3.508160      3.729786      2.708983
  C      -4.457829      4.943132      2.610360
  C      -5.819106      4.758129      3.260185
  O      -6.738593      4.191385      2.285943
  C      -7.687481      3.361549      2.714348
  N      -7.791941      3.036856      3.992232
  C      -8.723257      2.101604      4.318137
  N      -9.528335      1.441455      3.513424
  C      -9.449114      1.790870      2.188294
  C     -10.244399      1.127180      1.226777
  C     -10.153818      1.520235     -0.092132
  C      -9.292526      2.586413     -0.435788
  N      -8.509717      3.216512      0.430659
  C      -8.568298      2.804820      1.718170
  C      -0.588330      0.000659      4.875947
  C      -0.823276     -0.199560      3.392575
  C      -1.894164     -1.251565      3.134120
  O      -2.500057     -1.035499      1.852623
  C      -3.573164     -0.226423      1.766474
  N      -4.065319      0.481660      2.827136
  C      -5.324044      1.028585      2.585762
  N      -5.992032      1.090460      1.472776
  C      -5.386333      0.566930      0.350308
  C      -5.970797      0.693848     -0.913044
  C      -5.321244      0.123622     -2.007612
  C      -4.120472     -0.571370     -1.787721
  N      -3.535034     -0.724987     -0.599759
  C      -4.153638     -0.139132      0.469143
  C      -5.993452     -0.362219      5.401991
  C      -5.595920     -1.635647      6.163761
  C      -6.459591     -2.830956      5.798915
  O      -6.286612     -3.114580      4.380699
  C      -7.279265     -2.820227      3.535604
  N      -8.484427     -2.497746      3.967280
  C      -9.428615     -2.225509      3.029887
  N      -9.294608     -2.226745      1.719151
  C      -8.043605     -2.544916      1.257171
  C      -7.776124     -2.562732     -0.131441
  C      -6.506579     -2.887503     -0.557613
  C      -5.508302     -3.183256      0.399771
  N      -5.716375     -3.178165      1.709448
  C      -6.966275     -2.866918      2.130739
  H      -2.528543      4.052729      2.301142
  H      -3.867574      2.925796      2.055759
  H      -3.982318      5.819451      3.076857
  H      -4.593502      5.201592      1.548720
  H      -6.248841      5.720262      3.577860
  H      -5.767854      4.089825      4.129298
  H      -8.787472      1.865424      5.385465
  H     -10.894802      0.313713      1.548520
  H     -10.738540      1.024077     -0.868192
  H      -9.240760      2.931915     -1.473289
  H       0.293200      0.659054      5.021559
  H      -0.323884     -0.966706      5.354765
  H       0.113879     -0.475031      2.886844
  H      -1.156697      0.757540      2.957251
  H      -2.662379     -1.248251      3.919674
  H      -1.465464     -2.261075      3.075406
  H      -5.779480      1.485700      3.470082
  H      -6.914673      1.231852     -1.005115
  H      -5.731913      0.200168     -3.015003
  H      -3.604196     -1.037467     -2.634219
  H      -5.931309     -0.575349      4.325899
  H      -7.052474     -0.118441      5.621461
  H      -4.537861     -1.858003      5.948372
  H      -5.683497     -1.480303      7.251820
  H      -7.522483     -2.652516      6.003903
  H      -6.130663     -3.740874      6.318250
  H     -10.418662     -1.979916      3.426286
  H      -8.580597     -2.309997     -0.824347
  H      -6.253169     -2.899255     -1.617865
  H      -4.490665     -3.410459      0.071456
95
Coordinates from ORCA-job orca E -6422.378729137870
  N      -3.331017      3.194004      4.066397
  Mo     -3.455370      1.329788      4.783761
  N      -5.151365      0.789792      5.697763
  C      -5.503076      1.444458      6.953498
  C      -4.682661      2.717063      7.102228
  N      -3.289593      2.450007      6.662563
  C      -2.536909      3.685413      6.340847
  C      -3.040976      4.263035      5.028214
  C      -2.565160      1.581849      7.620651
  C      -1.386652      0.942215      6.911293
  N      -1.752380      0.580552      5.546019
  H      -2.268902      4.951485      4.631969
  H      -3.933104      4.893373      5.215410
  H      -1.482820      3.396821      6.236962
  H      -2.615136      4.420309      7.163015
  H      -1.061131      0.052920      7.486281
  H      -0.512057      1.627807      6.905017
  H      -3.267560      0.805427      7.948842
  H      -2.245877      2.157118      8.508380
  H      -6.576850      1.714245      6.963322
  H      -5.349290      0.779252      7.828052
  H      -5.089088      3.493668      6.440763
  H      -4.695840      3.099391      8.138477
  C      -3.513470      3.730264      2.714466
  C      -4.465135      4.941815      2.616510
  C      -5.826788      4.754262      3.264942
  O      -6.745957      4.188952      2.289214
  C      -7.695309      3.358529      2.715436
  N      -7.798345      3.028676      3.992291
  C      -8.734305      2.097776      4.316519
  N      -9.547233      1.447463      3.511517
  C      -9.468137      1.800672      2.187569
  C     -10.271666      1.147367      1.225829
  C     -10.181100      1.543915     -0.091892
  C      -9.310813      2.603314     -0.434211
  N      -8.520765      3.223646      0.432319
  C      -8.580227      2.808988      1.718980
  C      -0.594165     -0.002000      4.879437
  C      -0.834046     -0.207091      3.397197
  C      -1.902061     -1.263625      3.145629
  O      -2.513223     -1.054825      1.865485
  C      -3.581861     -0.240355      1.777327
  N      -4.068131      0.476769      2.833993
  C      -5.320896      1.035347      2.590002
  N      -5.989326      1.097617      1.477389
  C      -5.390187      0.559621      0.358153
  C      -5.975211      0.684568     -0.905097
  C      -5.331212      0.103450     -1.997267
  C      -4.135060     -0.598509     -1.775072
  N      -3.549701     -0.750741     -0.586705
  C      -4.163720     -0.156505      0.479786
  C      -5.998734     -0.354886      5.403316
  C      -5.580031     -1.630852      6.147778
  C      -6.427625     -2.837290      5.781940
  O      -6.258190     -3.117241      4.362460
  C      -7.246518     -2.803142      3.519292
  N      -8.440137     -2.443851      3.953680
  C      -9.382154     -2.156895      3.018106
  N      -9.255658     -2.178879      1.706735
  C      -8.015598     -2.533733      1.242300
  C      -7.756503     -2.573994     -0.147496
  C      -6.496131     -2.929160     -0.576668
  C      -5.498279     -3.231673      0.379216
  N      -5.699696     -3.210197      1.689473
  C      -6.941185     -2.870497      2.113705
  H      -2.534289      4.054020      2.306601
  H      -3.872444      2.925670      2.061729
  H      -3.990538      5.817686      3.084986
  H      -4.600230      5.201926      1.555223
  H      -6.257952      5.715629      3.583053
  H      -5.775045      4.085751      4.133838
  H      -8.797473      1.856233      5.382730
  H     -10.928543      0.339043      1.547609
  H     -10.773378      1.056141     -0.867399
  H      -9.258372      2.951210     -1.470995
  H       0.286957      0.657815      5.020608
  H      -0.327403     -0.967932      5.359955
  H       0.101984     -0.480615      2.888292
  H      -1.172535      0.747768      2.960892
  H      -2.667539     -1.261942      3.933489
  H      -1.469343     -2.271564      3.087676
  H      -5.769107      1.504671      3.471633
  H      -6.914615      1.230070     -0.998929
  H      -5.742484      0.177612     -3.004606
  H      -3.622153     -1.071771     -2.619661
  H      -5.954565     -0.555663      4.323763
  H      -7.056135     -0.120617      5.638228
  H      -4.521406     -1.838474      5.920467
  H      -5.657069     -1.486833      7.238389
  H      -7.491916     -2.676014      5.993935
  H      -6.080424     -3.743753      6.295203
  H     -10.361275     -1.875145      3.416673
  H      -8.559679     -2.312805     -0.838776
  H      -6.249075     -2.957562     -1.638120
  H      -4.486034     -3.477593      0.048177
95
Coordinates from ORCA-job orca E -6422.378850194666
  N      -3.338404      3.191184      4.069633
  Mo     -3.466178      1.326238      4.785754
  N      -5.159509      0.787277      5.705659
  C      -5.506921      1.442061      6.962058
  C      -4.683904      2.713065      7.108427
  N      -3.292190      2.444079      6.665386
  C      -2.538438      3.678687      6.342895
  C      -3.045694      4.258459      5.032460
  C      -2.566542      1.573086      7.620430
  C      -1.392103      0.931291      6.906093
  N      -1.763290      0.572815      5.541275
  H      -2.274624      4.947553      4.635546
  H      -3.937472      4.888423      5.222741
  H      -1.485127      3.388525      6.234959
  H      -2.612765      4.412657      7.166280
  H      -1.066498      0.039995      7.477957
  H      -0.515996      1.614834      6.897526
  H      -3.269567      0.797933      7.950380
  H      -2.242739      2.146478      8.507633
  H      -6.580300      1.713686      6.974898
  H      -5.351782      0.776496      7.835983
  H      -5.090809      3.489946      6.447579
  H      -4.694264      3.095573      8.144596
  C      -3.521032      3.729773      2.718339
  C      -4.470112      4.944288      2.623850
  C      -5.833580      4.751963      3.268357
  O      -6.752435      4.199591      2.284251
  C      -7.697587      3.359831      2.703183
  N      -7.792020      3.012708      3.976275
  C      -8.722198      2.073985      4.294345
  N      -9.538987      1.432712      3.486481
  C      -9.469293      1.803254      2.166873
  C     -10.277757      1.159804      1.202874
  C     -10.196923      1.572565     -0.110263
  C      -9.331015      2.637778     -0.445405
  N      -8.535894      3.249285      0.422984
  C      -8.586585      2.819474      1.705060
  C      -0.610044     -0.012726      4.869255
  C      -0.857166     -0.216373      3.387941
  C      -1.934453     -1.264373      3.139678
  O      -2.545156     -1.053373      1.859439
  C      -3.606027     -0.228800      1.768501
  N      -4.082014      0.502142      2.820629
  C      -5.331661      1.068045      2.576831
  N      -6.003013      1.127850      1.465865
  C      -5.412194      0.575568      0.348850
  C      -5.999833      0.695614     -0.913723
  C      -5.364920      0.098954     -2.003031
  C      -4.175592     -0.613372     -1.778411
  N      -3.587862     -0.760939     -0.590704
  C      -4.191873     -0.150725      0.472565
  C      -6.001129     -0.363096      5.419455
  C      -5.570171     -1.635533      6.163734
  C      -6.410713     -2.848863      5.802259
  O      -6.240051     -3.135837      4.384315
  C      -7.213183     -2.795501      3.533286
  N      -8.399089     -2.401064      3.957761
  C      -9.325849     -2.090516      3.014704
  N      -9.190768     -2.120219      1.704378
  C      -7.958690     -2.513541      1.249945
  C      -7.690949     -2.565918     -0.137898
  C      -6.439070     -2.960563     -0.556859
  C      -5.457529     -3.289821      0.407178
  N      -5.667366     -3.257467      1.715962
  C      -6.900827     -2.878824      2.130207
  H      -2.541296      4.050291      2.309935
  H      -3.883511      2.927070      2.065030
  H      -3.995567      5.817542      3.096972
  H      -4.602909      5.209266      1.563414
  H      -6.263210      5.710123      3.597044
  H      -5.784274      4.073078      4.129215
  H      -8.777131      1.817392      5.357506
  H     -10.930363      0.345853      1.519003
  H     -10.793652      1.093286     -0.887614
  H      -9.287086      2.998003     -1.477755
  H       0.273577      0.643980      5.006858
  H      -0.344343     -0.979657      5.348159
  H       0.075038     -0.497307      2.876452
  H      -1.189123      0.741133      2.952055
  H      -2.698978     -1.254669      3.928748
  H      -1.510355     -2.276051      3.083252
  H      -5.771267      1.551234      3.455524
  H      -6.934507      1.248823     -1.009329
  H      -5.778686      0.168610     -3.009659
  H      -3.669774     -1.098557     -2.620514
  H      -5.962583     -0.564930      4.339458
  H      -7.058822     -0.135449      5.660509
  H      -4.510470     -1.835263      5.933342
  H      -5.643699     -1.491065      7.254270
  H      -7.475941     -2.693702      6.014324
  H      -6.057375     -3.751238      6.318201
  H     -10.298753     -1.778769      3.405521
  H      -8.480784     -2.281104     -0.835399
  H      -6.185486     -2.999534     -1.616283
  H      -4.450327     -3.566453      0.084268
95
Coordinates from ORCA-job orca E -6422.378995315634
  N      -3.342168      3.204010      4.073706
  Mo     -3.469423      1.335203      4.780197
  N      -5.162493      0.792088      5.698824
  C      -5.509456      1.440932      6.958142
  C      -4.687866      2.711778      7.109933
  N      -3.296120      2.445242      6.665927
  C      -2.544448      3.682220      6.349410
  C      -3.052880      4.266853      5.041975
  C      -2.568987      1.572012      7.617945
  C      -1.395027      0.933578      6.899725
  N      -1.767784      0.576301      5.535042
  H      -2.283594      4.959852      4.648701
  H      -3.947128      4.892997      5.234867
  H      -1.490528      3.394762      6.240331
  H      -2.620772      4.411959      7.176482
  H      -1.067092      0.041800      7.469630
  H      -0.520188      1.618440      6.890667
  H      -3.270685      0.795079      7.946298
  H      -2.244938      2.143000      8.506525
  H      -6.583443      1.710486      6.973821
  H      -5.351637      0.771486      7.828408
  H      -5.095285      3.491756      6.453042
  H      -4.698213      3.089249      8.147975
  C      -3.524973      3.750283      2.726298
  C      -4.477465      4.963506      2.640568
  C      -5.841144      4.759275      3.282628
  O      -6.757864      4.215668      2.290871
  C      -7.702931      3.369261      2.698136
  N      -7.797527      3.004399      3.966275
  C      -8.730004      2.063593      4.271859
  N      -9.552062      1.439089      3.456518
  C      -9.483484      1.829020      2.142827
  C     -10.298585      1.204820      1.172247
  C     -10.214922      1.632250     -0.135778
  C      -9.339255      2.693053     -0.459393
  N      -8.539738      3.289485      0.416180
  C      -8.594763      2.845690      1.693316
  C      -0.616542     -0.014675      4.862784
  C      -0.867926     -0.224689      3.383372
  C      -1.940999     -1.277228      3.141761
  O      -2.558578     -1.072534      1.863885
  C      -3.628756     -0.259677      1.776127
  N      -4.114923      0.460821      2.831194
  C      -5.371995      1.011276      2.587350
  N      -6.043108      1.066889      1.475741
  C      -5.444804      0.525497      0.357489
  C      -6.032898      0.641479     -0.905323
  C      -5.388581      0.057100     -1.995805
  C      -4.190256     -0.639802     -1.772256
  N      -3.602285     -0.784038     -0.584267
  C      -4.215531     -0.185884      0.480345
  C      -5.996761     -0.365662      5.417801
  C      -5.546614     -1.633566      6.158840
  C      -6.373194     -2.859469      5.803828
  O      -6.205752     -3.157371      4.388077
  C      -7.171775     -2.795551      3.537338
  N      -8.344028     -2.364844      3.964775
  C      -9.263817     -2.027471      3.024516
  N      -9.133101     -2.060305      1.714321
  C      -7.914379     -2.489077      1.256096
  C      -7.651033     -2.543027     -0.132378
  C      -6.412917     -2.973589     -0.555702
  C      -5.439780     -3.336887      0.404712
  N      -5.645250     -3.302597      1.714307
  C      -6.865710     -2.887958      2.132998
  H      -2.545516      4.074920      2.321094
  H      -3.884723      2.950994      2.067234
  H      -4.007123      5.835271      3.120539
  H      -4.609776      5.236241      1.582058
  H      -6.273268      5.712261      3.622139
  H      -5.790742      4.070709      4.135800
  H      -8.780815      1.788205      5.330512
  H     -10.957234      0.392074      1.478592
  H     -10.814788      1.165963     -0.918709
  H      -9.290853      3.062089     -1.488235
  H       0.267677      0.642188      4.994593
  H      -0.349131     -0.979250      5.345257
  H       0.063673     -0.504706      2.870215
  H      -1.204939      0.729877      2.944384
  H      -2.702342     -1.269826      3.933892
  H      -1.511866     -2.286940      3.086284
  H      -5.817736      1.489891      3.465449
  H      -6.975023      1.181974     -1.000100
  H      -5.801632      0.125201     -3.002850
  H      -3.676544     -1.114388     -2.615608
  H      -5.966414     -0.566937      4.337455
  H      -7.053127     -0.145716      5.668943
  H      -4.485527     -1.818419      5.922025
  H      -5.614871     -1.489215      7.249738
  H      -7.439724     -2.717762      6.018458
  H      -6.005511     -3.753908      6.323265
  H     -10.225410     -1.685937      3.417995
  H      -8.432801     -2.229496     -0.826686
  H      -6.163522     -3.016684     -1.615955
  H      -4.443610     -3.646290      0.078140
95
Coordinates from ORCA-job orca E -6422.377825147178
  N      -3.351584      3.163030      4.063299
  Mo     -3.474780      1.302622      4.791945
  N      -5.166150      0.790737      5.729968
  C      -5.489688      1.447511      6.992799
  C      -4.656322      2.713986      7.127094
  N      -3.274163      2.431774      6.661617
  C      -2.518639      3.660298      6.322329
  C      -3.042073      4.236378      5.015716
  C      -2.542588      1.561507      7.610781
  C      -1.378277      0.906970      6.891596
  N      -1.768450      0.536531      5.534590
  H      -2.270852      4.917824      4.604680
  H      -3.927521      4.872143      5.212459
  H      -1.468759      3.363655      6.202317
  H      -2.578176      4.398643      7.142630
  H      -1.052265      0.021382      7.471343
  H      -0.497495      1.585199      6.866994
  H      -3.247759      0.793901      7.952916
  H      -2.204568      2.138566      8.490907
  H      -6.561105      1.724778      7.026736
  H      -5.321974      0.779691      7.863301
  H      -5.066217      3.496052      6.474038
  H      -4.647739      3.096284      8.163340
  C      -3.550687      3.693747      2.711044
  C      -4.489596      4.911020      2.614909
  C      -5.851918      4.750344      3.264201
  O      -6.774169      4.198138      2.286249
  C      -7.759496      3.402455      2.691514
  N      -7.925519      3.096421      3.966471
  C      -8.896748      2.192225      4.261874
  N      -9.687058      1.547230      3.429104
  C      -9.543300      1.880292      2.104100
  C     -10.315873      1.229773      1.114100
  C     -10.142943      1.594532     -0.205889
  C      -9.220107      2.616028     -0.523056
  N      -8.467852      3.240341      0.373448
  C      -8.610695      2.859347      1.663939
  C      -0.618934     -0.040276      4.851099
  C      -0.874570     -0.226622      3.368784
  C      -1.943123     -1.284324      3.114351
  O      -2.582280     -1.049002      1.850848
  C      -3.657437     -0.239059      1.807030
  N      -4.128456      0.440756      2.895886
  C      -5.389640      0.997388      2.694206
  N      -6.087452      1.069093      1.599852
  C      -5.505966      0.577084      0.452184
  C      -6.123135      0.730667     -0.792380
  C      -5.492861      0.199902     -1.917033
  C      -4.276054     -0.481439     -1.745056
  N      -3.661283     -0.662507     -0.575238
  C      -4.264898     -0.118718      0.523333
  C      -6.010912     -0.359936      5.456029
  C      -5.540300     -1.635653      6.168505
  C      -6.349002     -2.866031      5.803889
  O      -6.175036     -3.137222      4.383781
  C      -7.129659     -2.770210      3.523699
  N      -8.296173     -2.303574      3.932712
  C      -9.202032     -1.970866      2.975000
  N      -9.066782     -2.059114      1.666458
  C      -7.851233     -2.518144      1.230370
  C      -7.582657     -2.635943     -0.153199
  C      -6.345377     -3.092865     -0.552843
  C      -5.378641     -3.422573      0.425888
  N      -5.591527     -3.335018      1.731037
  C      -6.811449     -2.894323      2.125856
  H      -2.575078      4.012380      2.287068
  H      -3.923983      2.888026      2.067984
  H      -4.002114      5.780126      3.082666
  H      -4.625525      5.173072      1.554363
  H      -6.266365      5.724022      3.571739
  H      -5.816970      4.085173      4.137123
  H      -9.010703      1.968323      5.327695
  H     -11.010088      0.445614      1.415600
  H     -10.703150      1.104159     -1.004880
  H      -9.088386      2.928566     -1.565187
  H       0.266135      0.616672      4.991957
  H      -0.352292     -1.013419      5.316666
  H       0.056016     -0.488641      2.842755
  H      -1.222490      0.733015      2.953083
  H      -2.694402     -1.301365      3.916389
  H      -1.506126     -2.287721      3.028405
  H      -5.838571      1.411317      3.603174
  H      -7.074476      1.261152     -0.847218
  H      -5.928640      0.298439     -2.911874
  H      -3.775409     -0.918773     -2.615970
  H      -6.009395     -0.545860      4.374314
  H      -7.059936     -0.147195      5.737755
  H      -4.480800     -1.805383      5.916203
  H      -5.601178     -1.507873      7.263422
  H      -7.416001     -2.743417      6.027926
  H      -5.964051     -3.762322      6.308645
  H     -10.157134     -1.591098      3.352007
  H      -8.360587     -2.356104     -0.863628
  H      -6.093994     -3.189015     -1.609795
  H      -4.383723     -3.754667      0.119132
95
Coordinates from ORCA-job orca E -6422.378887276991
  N      -3.352814      3.183586      4.076119
  Mo     -3.469397      1.319527      4.797365
  N      -5.163501      0.786584      5.719368
  C      -5.503604      1.436224      6.981050
  C      -4.682149      2.709002      7.125305
  N      -3.291879      2.443499      6.673674
  C      -2.544408      3.680605      6.344580
  C      -3.061296      4.255371      5.035287
  C      -2.559209      1.577666      7.627558
  C      -1.385621      0.937004      6.911418
  N      -1.764097      0.568232      5.550713
  H      -2.295461      4.947691      4.633353
  H      -3.955356      4.880888      5.228128
  H      -1.490757      3.393910      6.231141
  H      -2.616747      4.415994      7.166739
  H      -1.052570      0.051284      7.487257
  H      -0.512668      1.624719      6.893191
  H      -3.258998      0.801857      7.962788
  H      -2.233124      2.154802      8.511661
  H      -6.577229      1.706173      7.002892
  H      -5.341123      0.767498      7.851527
  H      -5.093819      3.486254      6.467893
  H      -4.687925      3.090231      8.161924
  C      -3.546415      3.718772      2.724432
  C      -4.495196      4.932332      2.633350
  C      -5.857014      4.747355      3.282075
  O      -6.783667      4.210461      2.297331
  C      -7.751017      3.394508      2.710841
  N      -7.867060      3.054410      3.983665
  C      -8.824501      2.141307      4.294941
  N      -9.651346      1.521062      3.480323
  C      -9.558701      1.885585      2.160152
  C     -10.375262      1.262139      1.189389
  C     -10.265799      1.665432     -0.125048
  C      -9.362619      2.700828     -0.454648
  N      -8.562611      3.294645      0.421131
  C      -8.642626      2.874267      1.704918
  C      -0.609399     -0.010145      4.875000
  C      -0.861749     -0.225633      3.396201
  C      -1.927221     -1.289582      3.162327
  O      -2.552045     -1.095224      1.886185
  C      -3.614042     -0.272327      1.798477
  N      -4.069134      0.480795      2.844104
  C      -5.323932      1.040593      2.614050
  N      -6.022277      1.066195      1.518321
  C      -5.454709      0.490430      0.401504
  C      -6.072973      0.576789     -0.849205
  C      -5.458445     -0.039304     -1.939177
  C      -4.257039     -0.735123     -1.726740
  N      -3.641117     -0.852101     -0.549788
  C      -4.226986     -0.224365      0.513126
  C      -5.999992     -0.367036      5.431894
  C      -5.533255     -1.649227      6.136028
  C      -6.344208     -2.875679      5.754487
  O      -6.169115     -3.142217      4.333083
  C      -7.114525     -2.742419      3.476694
  N      -8.272614     -2.265611      3.894535
  C      -9.173727     -1.900056      2.945372
  N      -9.038700     -1.956814      1.635573
  C      -7.834623     -2.435675      1.189101
  C      -7.570903     -2.528346     -0.197455
  C      -6.347300     -3.009636     -0.609011
  C      -5.387862     -3.383481      0.361103
  N      -5.595705     -3.318474      1.668706
  C      -6.803310     -2.856316      2.075732
  H      -2.569953      4.041145      2.308282
  H      -3.912538      2.913805      2.075756
  H      -4.016360      5.803436      3.105987
  H      -4.631320      5.199224      1.573903
  H      -6.277095      5.708757      3.615344
  H      -5.811528      4.064161      4.139940
  H      -8.896210      1.888752      5.358056
  H     -11.056486      0.470580      1.501908
  H     -10.866310      1.199993     -0.908224
  H      -9.290885      3.050650     -1.489480
  H       0.269638      0.654942      5.005020
  H      -0.334134     -0.972565      5.357531
  H       0.070921     -0.498033      2.880514
  H      -1.208509      0.724757      2.957052
  H      -2.685892     -1.284451      3.957296
  H      -1.490388     -2.295747      3.109168
  H      -5.751279      1.533643      3.493481
  H      -7.014058      1.120554     -0.935430
  H      -5.896264      0.003930     -2.937078
  H      -3.767052     -1.235676     -2.569242
  H      -5.989052     -0.542974      4.347359
  H      -7.053697     -0.159699      5.703441
  H      -4.472094     -1.818084      5.888331
  H      -5.596469     -1.533654      7.231177
  H      -7.412285     -2.751215      5.973699
  H      -5.964929     -3.776944      6.253677
  H     -10.119795     -1.509239      3.330393
  H      -8.341610     -2.206564     -0.899705
  H      -6.098379     -3.084493     -1.667775
  H      -4.400873     -3.730685      0.043581
95
Coordinates from ORCA-job orca E -6422.372419809724
  N      -3.330443      3.186023      4.059866
  Mo     -3.483238      1.327658      4.789773
  N      -5.181260      0.811614      5.718945
  C      -5.522222      1.480874      6.967832
  C      -4.688817      2.744216      7.101092
  N      -3.297895      2.459511      6.665414
  C      -2.533513      3.685872      6.333453
  C      -3.033364      4.256376      5.016973
  C      -2.580278      1.589895      7.632552
  C      -1.416990      0.928352      6.916936
  N      -1.793255      0.561113      5.555655
  H      -2.259299      4.938925      4.616861
  H      -3.923981      4.891781      5.201096
  H      -1.481561      3.388082      6.228783
  H      -2.604479      4.427511      7.150889
  H      -1.095624      0.037787      7.493375
  H      -0.537029      1.604645      6.897641
  H      -3.289774      0.824252      7.971377
  H      -2.250137      2.167337      8.513854
  H      -6.593928      1.760181      6.976672
  H      -5.371659      0.823003      7.847371
  H      -5.088092      3.516536      6.430693
  H      -4.697437      3.136869      8.133461
  C      -3.501300      3.719115      2.705805
  C      -4.459627      4.932666      2.614879
  C      -5.824957      4.679942      3.244580
  O      -6.729472      4.144963      2.231661
  C      -7.618469      3.228452      2.623017
  N      -7.608773      2.761673      3.862399
  C      -8.481582      1.761223      4.156707
  N      -9.345278      1.174918      3.358737
  C      -9.387384      1.666830      2.081110
  C     -10.262882      1.094331      1.133986
  C     -10.310351      1.631522     -0.132646
  C      -9.503485      2.751403     -0.437136
  N      -8.638984      3.297488      0.411050
  C      -8.566190      2.746193      1.645455
  C      -0.645126     -0.041476      4.884035
  C      -0.887552     -0.228055      3.399839
  C      -1.972407     -1.254635      3.114692
  O      -2.546692     -1.008956      1.825607
  C      -3.612531     -0.192682      1.720157
  N      -4.166233      0.469050      2.779767
  C      -5.404930      1.038644      2.483964
  N      -5.992745      1.182874      1.333901
  C      -5.318368      0.702803      0.228391
  C      -5.802865      0.914687     -1.066222
  C      -5.078969      0.397977     -2.141630
  C      -3.910792     -0.331652     -1.875476
  N      -3.420413     -0.566982     -0.659023
  C      -4.108652     -0.035579      0.395137
  C      -6.027182     -0.345893      5.469005
  C      -5.576639     -1.604421      6.228530
  C      -6.411306     -2.837781      5.900776
  O      -6.266555     -3.185793      4.494767
  C      -7.250632     -2.832866      3.660885
  N      -8.411041     -2.404719      4.116766
  C      -9.361761     -2.088736      3.202300
  N      -9.272393     -2.136663      1.890308
  C      -8.069229     -2.573953      1.399588
  C      -7.855423     -2.654298      0.003863
  C      -6.631198     -3.086197     -0.453215
  C      -5.620750     -3.416428      0.480211
  N      -5.781224     -3.364638      1.795797
  C      -6.990036     -2.954338      2.248894
  H      -2.517934      4.029961      2.304985
  H      -3.861654      2.915914      2.050834
  H      -4.005972      5.807882      3.104283
  H      -4.585824      5.211450      1.557017
  H      -6.282276      5.605781      3.617132
  H      -5.755267      3.966347      4.075170
  H      -8.442436      1.398802      5.189331
  H     -10.871896      0.238572      1.427497
  H     -10.966882      1.212109     -0.893852
  H      -9.573376      3.212751     -1.425613
  H       0.244090      0.602691      5.024825
  H      -0.388211     -1.011917      5.360369
  H       0.046592     -0.514695      2.897317
  H      -1.200951      0.739655      2.968336
  H      -2.753436     -1.254531      3.886825
  H      -1.558776     -2.270626      3.043649
  H      -5.893444      1.487839      3.355386
  H      -6.728843      1.473880     -1.196655
  H      -5.409609      0.543395     -3.170733
  H      -3.333653     -0.749997     -2.707528
  H      -6.012511     -0.565926      4.390490
  H      -7.078930     -0.110040      5.729124
  H      -4.516461     -1.794536      5.988397
  H      -5.631937     -1.443134      7.316038
  H      -7.476683     -2.690512      6.120381
  H      -6.039566     -3.718973      6.437730
  H     -10.307328     -1.738233      3.620004
  H      -8.662690     -2.350780     -0.668446
  H      -6.417133     -3.142166     -1.519578
  H      -4.629733     -3.709365      0.123476
95
Coordinates from ORCA-job orca E -6422.378050124181
  N      -3.355074      3.155604      4.059531
  Mo     -3.475718      1.293435      4.787738
  N      -5.157014      0.755290      5.732245
  C      -5.496232      1.418077      6.985785
  C      -4.676585      2.692273      7.114253
  N      -3.287299      2.424429      6.662147
  C      -2.540676      3.660353      6.325437
  C      -3.061110      4.229038      5.015483
  C      -2.550620      1.561885      7.618638
  C      -1.383359      0.916647      6.895459
  N      -1.766249      0.547355      5.536166
  H      -2.298207      4.921316      4.609211
  H      -3.956510      4.853162      5.209186
  H      -1.486843      3.374368      6.209796
  H      -2.611586      4.398987      7.145061
  H      -1.048523      0.029801      7.469239
  H      -0.510139      1.602834      6.871902
  H      -3.248325      0.787598      7.961978
  H      -2.219189      2.142418      8.497916
  H      -6.570826      1.685081      7.005917
  H      -5.329937      0.759839      7.862855
  H      -5.091455      3.462042      6.450174
  H      -4.679691      3.083063      8.147306
  C      -3.547203      3.686828      2.706440
  C      -4.501407      4.900892      2.610113
  C      -5.872471      4.701915      3.243526
  O      -6.788388      4.174177      2.240448
  C      -7.776814      3.378308      2.651418
  N      -7.921568      3.071553      3.930614
  C      -8.907880      2.191894      4.250332
  N      -9.743732      1.579247      3.441528
  C      -9.622068      1.907593      2.115861
  C     -10.448716      1.286992      1.153655
  C     -10.321209      1.660324     -0.166615
  C      -9.391047      2.666851     -0.510797
  N      -8.573179      3.251471      0.355878
  C      -8.671460      2.857873      1.646647
  C      -0.614169     -0.038178      4.859351
  C      -0.860258     -0.238839      3.377938
  C      -1.931627     -1.287881      3.114641
  O      -2.531808     -1.060624      1.833129
  C      -3.605219     -0.252418      1.751098
  N      -4.118806      0.423755      2.821995
  C      -5.374253      0.974622      2.571076
  N      -6.013933      1.083578      1.445055
  C      -5.383081      0.594455      0.319690
  C      -5.928631      0.777640     -0.954586
  C      -5.248148      0.250172     -2.052348
  C      -4.059652     -0.461778     -1.826122
  N      -3.511164     -0.668742     -0.628974
  C      -4.157729     -0.124081      0.444802
  C      -5.985431     -0.411244      5.475617
  C      -5.522224     -1.674382      6.218457
  C      -6.351380     -2.901466      5.870079
  O      -6.191707     -3.212072      4.456560
  C      -7.137354     -2.804495      3.603282
  N      -8.285525     -2.313990      4.029610
  C      -9.187371     -1.932423      3.089316
  N      -9.061323     -1.979538      1.779168
  C      -7.871420     -2.482952      1.321494
  C      -7.619975     -2.571671     -0.067528
  C      -6.408836     -3.072733     -0.490169
  C      -5.447472     -3.464151      0.471138
  N      -5.644558     -3.405035      1.781096
  C      -6.841474     -2.927242      2.199415
  H      -2.569946      4.004485      2.292037
  H      -3.910554      2.879748      2.058605
  H      -4.033198      5.776812      3.083901
  H      -4.627182      5.165763      1.548759
  H      -6.297628      5.656301      3.585502
  H      -5.834358      4.008852      4.093435
  H      -9.000257      1.966670      5.317689
  H     -11.155505      0.522669      1.477766
  H     -10.931352      1.197176     -0.942510
  H      -9.314757      3.000605     -1.548359
  H       0.266734      0.621155      4.993930
  H      -0.341788     -1.003358      5.337677
  H       0.074700     -0.514197      2.869349
  H      -1.192488      0.719950      2.943356
  H      -2.701776     -1.290255      3.898513
  H      -1.503754     -2.297569      3.048288
  H      -5.837545      1.425382      3.454651
  H      -6.867105      1.323720     -1.052491
  H      -5.627391      0.372287     -3.067557
  H      -3.517311     -0.890776     -2.675965
  H      -5.968622     -0.619636      4.395819
  H      -7.039693     -0.195895      5.740523
  H      -4.461678     -1.855550      5.974777
  H      -5.581798     -1.528433      7.308883
  H      -7.417224     -2.756398      6.087892
  H      -5.983878     -3.794065      6.392151
  H     -10.121090     -1.523396      3.482711
  H      -8.387754     -2.222800     -0.761892
  H      -6.166962     -3.141156     -1.550472
  H      -4.465388     -3.817168      0.144250
95
Coordinates from ORCA-job orca E -6422.359736738671
  N      -3.336932      3.206897      4.092184
  Mo     -3.455813      1.337628      4.795463
  N      -5.149109      0.812190      5.718370
  C      -5.476907      1.451202      6.991467
  C      -4.639171      2.715299      7.148659
  N      -3.255875      2.441073      6.678883
  C      -2.506937      3.676836      6.356083
  C      -3.036297      4.269808      5.058970
  C      -2.517279      1.562514      7.611831
  C      -1.352500      0.916889      6.883129
  N      -1.750376      0.557860      5.525329
  H      -2.270121      4.963267      4.657636
  H      -3.926665      4.895661      5.265194
  H      -1.456335      3.386140      6.230956
  H      -2.568939      4.402948      7.186672
  H      -1.026690      0.026700      7.455145
  H      -0.470318      1.594373      6.861838
  H      -3.220001      0.790794      7.948200
  H      -2.176452      2.131654      8.496651
  H      -6.547232      1.732954      7.024836
  H      -5.316468      0.768594      7.852484
  H      -5.046987      3.507331      6.505857
  H      -4.632217      3.084337      8.189986
  C      -3.538815      3.750631      2.747259
  C      -4.488195      4.953754      2.658085
  C      -5.844723      4.781086      3.308684
  O      -6.766948      4.228363      2.334098
  C      -7.744691      3.422869      2.730311
  N      -7.918082      3.106312      4.000519
  C      -8.888034      2.197380      4.281072
  N      -9.669984      1.555846      3.435044
  C      -9.514917      1.899463      2.112869
  C     -10.277497      1.257830      1.107838
  C     -10.096481      1.640910     -0.207476
  C      -9.176834      2.671856     -0.503655
  N      -8.432133      3.283343      0.406839
  C      -8.581622      2.884531      1.691092
  C      -0.623270     -0.043549      4.827359
  C      -0.931105     -0.255979      3.357520
  C      -2.042592     -1.288466      3.189521
  O      -2.741726     -1.108799      1.946065
  C      -3.797257     -0.271052      1.895752
  N      -4.167018      0.536971      2.934809
  C      -5.428697      1.105113      2.773205
  N      -6.213381      1.071185      1.737269
  C      -5.741273      0.434199      0.613069
  C      -6.462786      0.459534     -0.582966
  C      -5.945568     -0.219313     -1.684552
  C      -4.731755     -0.913618     -1.535872
  N      -4.018576     -0.973090     -0.409435
  C      -4.512113     -0.283900      0.661436
  C      -5.991196     -0.330316      5.400653
  C      -5.551602     -1.626218      6.092599
  C      -6.358399     -2.840546      5.679543
  O      -6.126580     -3.101133      4.263521
  C      -7.019151     -2.698756      3.353256
  N      -8.190445     -2.187349      3.695992
  C      -9.016753     -1.796117      2.686828
  N      -8.794912     -1.862847      1.387986
  C      -7.577707     -2.375420      1.023290
  C      -7.222170     -2.476959     -0.341879
  C      -5.991097     -3.003071     -0.671664
  C      -5.113713     -3.412307      0.359333
  N      -5.404111     -3.329603      1.649517
  C      -6.620977     -2.824360      1.975348
  H      -2.565706      4.085590      2.326442
  H      -3.902968      2.946674      2.097113
  H      -4.011500      5.826482      3.130634
  H      -4.626393      5.215870      1.598226
  H      -6.262345      5.751004      3.630915
  H      -5.801945      4.106740      4.175086
  H      -9.006102      1.962547      5.344218
  H     -10.972339      0.468902      1.395345
  H     -10.648700      1.158403     -1.018523
  H      -9.041035      3.006050     -1.541855
  H       0.278159      0.601267      4.935515
  H      -0.363025     -1.014877      5.300524
  H      -0.028638     -0.563193      2.804684
  H      -1.265932      0.700076      2.926255
  H      -2.755834     -1.243414      4.023125
  H      -1.638474     -2.307634      3.137697
  H      -5.792763      1.634056      3.660221
  H      -7.405579      1.007464     -0.619044
  H      -6.465511     -0.225315     -2.643193
  H      -4.318897     -1.465263     -2.387779
  H      -5.961296     -0.491275      4.317730
  H      -7.044795     -0.120342      5.657475
  H      -4.488410     -1.803422      5.867076
  H      -5.643611     -1.519914      7.189743
  H      -7.430814     -2.706891      5.866461
  H      -6.004882     -3.747757      6.189490
  H      -9.980274     -1.382747      3.007235
  H      -7.930419     -2.134495     -1.093599
  H      -5.677971     -3.098644     -1.713441
  H      -4.130880     -3.817279      0.108288
95
Coordinates from ORCA-job orca E -6422.378646638437
  N      -3.352424      3.181200      4.077991
  Mo     -3.469940      1.315711      4.797765
  N      -5.159091      0.798490      5.743846
  C      -5.478955      1.450697      7.012633
  C      -4.644467      2.716679      7.152727
  N      -3.262856      2.439541      6.677534
  C      -2.515090      3.675402      6.339206
  C      -3.048371      4.253859      5.036320
  C      -2.519924      1.568236      7.620700
  C      -1.359701      0.916115      6.890063
  N      -1.759218      0.546482      5.533280
  H      -2.284041      4.943359      4.626096
  H      -3.938904      4.881250      5.238954
  H      -1.464051      3.385367      6.212903
  H      -2.575349      4.409742      7.163037
  H      -1.028707      0.029961      7.466240
  H      -0.480291      1.595562      6.859807
  H      -3.220740      0.798745      7.967155
  H      -2.176431      2.144538      8.499123
  H      -6.550206      1.728645      7.049955
  H      -5.310159      0.777812      7.878949
  H      -5.057611      3.502319      6.505907
  H      -4.631534      3.093654      8.190956
  C      -3.556911      3.716920      2.728706
  C      -4.512696      4.921236      2.638532
  C      -5.870716      4.730380      3.289175
  O      -6.789780      4.185801      2.302271
  C      -7.756836      3.361489      2.694520
  N      -7.894098      3.008272      3.960859
  C      -8.849542      2.083384      4.243280
  N      -9.651049      1.460599      3.404507
  C      -9.538686      1.842558      2.090438
  C     -10.332075      1.224757      1.096344
  C     -10.202009      1.645823     -0.211298
  C      -9.300229      2.691092     -0.512000
  N      -8.523510      3.281711      0.387340
  C      -8.624153      2.845457      1.664893
  C      -0.617873     -0.049857      4.846589
  C      -0.877496     -0.249833      3.365539
  C      -1.960092     -1.291224      3.104290
  O      -2.571422     -1.049980      1.827580
  C      -3.640445     -0.233526      1.757787
  N      -4.130750      0.453840      2.833429
  C      -5.392191      1.003092      2.608283
  N      -6.073463      1.065704      1.502717
  C      -5.470261      0.568887      0.368179
  C      -6.064671      0.716041     -0.888413
  C      -5.413054      0.181348     -1.998855
  C      -4.200106     -0.499678     -1.801805
  N      -3.607250     -0.676113     -0.620127
  C      -4.229811     -0.125945      0.464143
  C      -6.015848     -0.345324      5.470508
  C      -5.563078     -1.622410      6.191767
  C      -6.386553     -2.845811      5.835720
  O      -6.207592     -3.142071      4.422196
  C      -7.153847     -2.770565      3.555119
  N      -8.316003     -2.286599      3.956372
  C      -9.208731     -1.936266      2.992476
  N      -9.064163     -2.022154      1.685065
  C      -7.854970     -2.504731      1.257738
  C      -7.577660     -2.622189     -0.123886
  C      -6.347865     -3.105919     -0.514732
  C      -5.396319     -3.458350      0.470805
  N      -5.616213     -3.368471      1.774074
  C      -6.829920     -2.904202      2.160063
  H      -2.584527      4.047588      2.306904
  H      -3.920975      2.910512      2.081212
  H      -4.038397      5.794989      3.111395
  H      -4.654036      5.187515      1.579822
  H      -6.297792      5.690576      3.620831
  H      -5.821594      4.048116      4.148619
  H      -8.936920      1.818401      5.302100
  H     -11.013036      0.424140      1.386043
  H     -10.781488      1.183710     -1.013110
  H      -9.210133      3.053589     -1.543720
  H       0.272306      0.603221      4.973724
  H      -0.354542     -1.018913      5.322500
  H       0.050867     -0.532375      2.845747
  H      -1.207612      0.712194      2.940411
  H      -2.724271     -1.293887      3.892948
  H      -1.537005     -2.301922      3.031928
  H      -5.856618      1.421938      3.508259
  H      -7.015100      1.245076     -0.963246
  H      -5.829914      0.276617     -3.002122
  H      -3.682568     -0.938746     -2.661796
  H      -6.012106     -0.537739      4.390494
  H      -7.062708     -0.118727      5.746927
  H      -4.505528     -1.806175      5.942165
  H      -5.623768     -1.487402      7.286008
  H      -7.453596     -2.707037      6.049897
  H      -6.016805     -3.738577      6.357961
  H     -10.159718     -1.540524      3.362387
  H      -8.343070     -2.320245     -0.838848
  H      -6.090740     -3.207329     -1.570197
  H      -4.409992     -3.819100      0.171394
95
Coordinates from ORCA-job orca E -6422.378955775646
  N      -3.344815      3.177660      4.059041
  Mo     -3.465441      1.310382      4.774654
  N      -5.153083      0.767782      5.707444
  C      -5.499780      1.425264      6.963079
  C      -4.678313      2.697449      7.105398
  N      -3.286691      2.432738      6.657912
  C      -2.541132      3.672510      6.330861
  C      -3.059767      4.247416      5.022603
  C      -2.552321      1.567188      7.612885
  C      -1.380921      0.926566      6.892071
  N      -1.758118      0.562404      5.529640
  H      -2.299178      4.946182      4.623091
  H      -3.959362      4.865131      5.216691
  H      -1.486448      3.389094      6.216855
  H      -2.616503      4.406221      7.154364
  H      -1.048860      0.037492      7.463639
  H      -0.507947      1.613478      6.875541
  H      -3.250894      0.791081      7.950511
  H      -2.224730      2.145311      8.495199
  H      -6.573444      1.695873      6.975329
  H      -5.343175      0.761273      7.837606
  H      -5.088556      3.471605      6.443581
  H      -4.686584      3.082688      8.140400
  C      -3.538121      3.717273      2.710080
  C      -4.503072      4.921918      2.624461
  C      -5.863341      4.704383      3.272559
  O      -6.789639      4.184528      2.276185
  C      -7.754476      3.361113      2.684984
  N      -7.860292      3.007773      3.955724
  C      -8.821942      2.099120      4.268814
  N      -9.668592      1.500733      3.459773
  C      -9.583911      1.874106      2.142724
  C     -10.419107      1.267763      1.178284
  C     -10.323642      1.681077     -0.133205
  C      -9.416085      2.711966     -0.465521
  N      -8.593330      3.286215      0.402949
  C      -8.660350      2.854874      1.683567
  C      -0.607540     -0.034284      4.860753
  C      -0.853720     -0.244395      3.381290
  C      -1.941767     -1.278093      3.125816
  O      -2.539958     -1.049752      1.843444
  C      -3.604959     -0.230659      1.757719
  N      -4.092726      0.481402      2.817987
  C      -5.353135      1.025796      2.578396
  N      -6.016565      1.100804      1.463559
  C      -5.409672      0.579593      0.339897
  C      -5.983486      0.724899     -0.926797
  C      -5.327827      0.163745     -2.022842
  C      -4.135458     -0.543861     -1.801386
  N      -3.561940     -0.717323     -0.610510
  C      -4.183417     -0.137732      0.459613
  C      -5.991230     -0.388510      5.433921
  C      -5.560850     -1.653502      6.192666
  C      -6.404901     -2.871331      5.850039
  O      -6.230002     -3.206832      4.443810
  C      -7.155522     -2.796903      3.569631
  N      -8.309737     -2.297755      3.969910
  C      -9.189636     -1.914310      3.009097
  N      -9.033382     -1.962788      1.701953
  C      -7.838091     -2.477367      1.271880
  C      -7.555298     -2.567753     -0.111103
  C      -6.343062     -3.088337     -0.506311
  C      -5.411875     -3.498797      0.476152
  N      -5.635488     -3.431755      1.781391
  C      -6.833390     -2.932854      2.172784
  H      -2.563024      4.046637      2.298949
  H      -3.894609      2.911782      2.056288
  H      -4.039265      5.799739      3.099388
  H      -4.641821      5.190140      1.565660
  H      -6.291829      5.648842      3.638240
  H      -5.805666      3.997450      4.110247
  H      -8.882510      1.835171      5.329832
  H     -11.105188      0.481340      1.493560
  H     -10.940343      1.229692     -0.911193
  H      -9.362110      3.074537     -1.495390
  H       0.276852      0.621864      4.991157
  H      -0.342598     -0.997261      5.347235
  H       0.077219     -0.539953      2.876327
  H      -1.170058      0.715911      2.938861
  H      -2.711646     -1.264065      3.909790
  H      -1.530401     -2.294949      3.066855
  H      -5.799356      1.499828      3.458545
  H      -6.923031      1.269867     -1.020494
  H      -5.728414      0.257341     -3.032862
  H      -3.612154     -0.998611     -2.649737
  H      -5.950492     -0.601098      4.355805
  H      -7.049095     -0.158780      5.672034
  H      -4.501161     -1.855993      5.963367
  H      -5.630859     -1.496069      7.281164
  H      -7.471113     -2.706518      6.051307
  H      -6.059211     -3.760697      6.392495
  H     -10.129900     -1.499112      3.380719
  H      -8.300701     -2.206395     -0.822477
  H      -6.078311     -3.161474     -1.561010
  H      -4.431990     -3.876117      0.170776
95
Coordinates from ORCA-job orca E -6422.379468862478
  N      -3.344639      3.169006      4.065561
  Mo     -3.466251      1.304711      4.788135
  N      -5.154063      0.781454      5.731458
  C      -5.482821      1.438115      6.992967
  C      -4.652866      2.705848      7.129324
  N      -3.267418      2.433193      6.666209
  C      -2.520681      3.669206      6.328660
  C      -3.048212      4.241833      5.022714
  C      -2.527729      1.567937      7.616855
  C      -1.365922      0.917018      6.889326
  N      -1.759477      0.544334      5.533385
  H      -2.287073      4.935126      4.614518
  H      -3.943356      4.864592      5.221059
  H      -1.468167      3.381358      6.206942
  H      -2.586499      4.405799      7.150367
  H      -1.032518      0.031254      7.465106
  H      -0.489782      1.599549      6.858858
  H      -3.227566      0.797299      7.963952
  H      -2.188882      2.147987      8.493927
  H      -6.554972      1.713808      7.019439
  H      -5.318582      0.770891      7.863700
  H      -5.065428      3.484633      6.474337
  H      -4.647531      3.088461      8.165341
  C      -3.544455      3.704021      2.715730
  C      -4.508658      4.907111      2.628914
  C      -5.869229      4.691413      3.274411
  O      -6.791017      4.169843      2.275768
  C      -7.764094      3.352753      2.674719
  N      -7.886244      2.997618      3.943098
  C      -8.858291      2.095465      4.242491
  N      -9.699003      1.504069      3.421356
  C      -9.599085      1.882779      2.106594
  C     -10.430464      1.289067      1.130614
  C     -10.316230      1.706341     -0.178458
  C      -9.392305      2.726802     -0.497557
  N      -8.576490      3.292007      0.383157
  C      -8.663151      2.857875      1.661795
  C      -0.617797     -0.054670      4.851958
  C      -0.881354     -0.254989      3.373415
  C      -1.975555     -1.285226      3.126281
  O      -2.594561     -1.050684      1.853781
  C      -3.664356     -0.235515      1.782003
  N      -4.149091      0.469245      2.848744
  C      -5.409591      1.018468      2.616177
  N      -6.083845      1.086942      1.507158
  C      -5.483978      0.569143      0.379088
  C      -6.071068      0.710131     -0.881972
  C      -5.419285      0.158377     -1.984612
  C      -4.215805     -0.534467     -1.775379
  N      -3.630739     -0.705714     -0.589656
  C      -4.251002     -0.138038      0.487211
  C      -6.001272     -0.369536      5.461422
  C      -5.560673     -1.640929      6.202173
  C      -6.387882     -2.864462      5.842552
  O      -6.195343     -3.185849      4.435322
  C      -7.106633     -2.769587      3.549832
  N      -8.255114     -2.244559      3.934452
  C      -9.118711     -1.855674      2.960404
  N      -8.954295     -1.930362      1.655246
  C      -7.762380     -2.466013      1.242449
  C      -7.470425     -2.582959     -0.136651
  C      -6.259126     -3.118742     -0.514375
  C      -5.339243     -3.522251      0.481535
  N      -5.573241     -3.434330      1.783530
  C      -6.769929     -2.918413      2.157701
  H      -2.571384      4.034281      2.299579
  H      -3.902806      2.896024      2.066100
  H      -4.044896      5.784037      3.105891
  H      -4.646561      5.176528      1.570427
  H      -6.299190      5.637443      3.635653
  H      -5.814351      3.986212      4.114091
  H      -8.931273      1.827488      5.301695
  H     -11.128952      0.509505      1.435591
  H     -10.928114      1.263755     -0.965632
  H      -9.318373      3.088666     -1.527350
  H       0.272289      0.595484      4.977772
  H      -0.355176     -1.022450      5.330242
  H       0.042670     -0.548935      2.854358
  H      -1.201762      0.708284      2.941115
  H      -2.733580     -1.275191      3.921545
  H      -1.565504     -2.301780      3.055042
  H      -5.856674      1.480561      3.502292
  H      -7.016222      1.246961     -0.966383
  H      -5.829620      0.249810     -2.990920
  H      -3.695539     -0.982294     -2.629246
  H      -5.979335     -0.572312      4.381531
  H      -7.054288     -0.140374      5.717448
  H      -4.499329     -1.830817      5.970372
  H      -5.633179     -1.497452      7.293036
  H      -7.457342     -2.714350      6.037805
  H      -6.034304     -3.754603      6.378820
  H     -10.054268     -1.418328      3.318261
  H      -8.209179     -2.232284     -0.859566
  H      -5.988987     -3.215186     -1.566118
  H      -4.362710     -3.918574      0.189959
95
Coordinates from ORCA-job orca E -6422.379347848934
  N      -3.348388      3.179074      4.065933
  Mo     -3.483110      1.315202      4.787615
  N      -5.171316      0.809386      5.738630
  C      -5.489758      1.467582      7.002192
  C      -4.646029      2.726979      7.137996
  N      -3.266259      2.440672      6.665738
  C      -2.509341      3.669608      6.325963
  C      -3.037130      4.248800      5.022573
  C      -2.531407      1.566950      7.611028
  C      -1.377271      0.906646      6.879863
  N      -1.776845      0.539013      5.523709
  H      -2.270039      4.934147      4.611349
  H      -3.924818      4.880524      5.224545
  H      -1.460280      3.371606      6.200167
  H      -2.564846      4.406112      7.148349
  H      -1.050873      0.017787      7.454803
  H      -0.494426      1.580995      6.848843
  H      -3.237299      0.802512      7.959233
  H      -2.183577      2.142590      8.487892
  H      -6.559100      1.753792      7.033693
  H      -5.328728      0.797096      7.871296
  H      -5.053818      3.513189      6.488636
  H      -4.630723      3.105827      8.175382
  C      -3.555899      3.717234      2.718280
  C      -4.513029      4.923730      2.641600
  C      -5.861889      4.713919      3.308821
  O      -6.797603      4.189500      2.326741
  C      -7.756245      3.363094      2.737396
  N      -7.849707      2.992114      4.003184
  C      -8.798827      2.067577      4.307769
  N      -9.636722      1.464168      3.491499
  C      -9.566293      1.859997      2.179093
  C     -10.396080      1.256548      1.206907
  C     -10.307521      1.689376     -0.099780
  C      -9.410088      2.732723     -0.419972
  N      -8.598944      3.309425      0.457312
  C      -8.660069      2.861453      1.732690
  C      -0.630653     -0.047391      4.836873
  C      -0.878264     -0.234267      3.352372
  C      -1.946457     -1.288160      3.086607
  O      -2.572360     -1.051382      1.817136
  C      -3.656608     -0.255192      1.762751
  N      -4.127785      0.442152      2.839864
  C      -5.401892      0.972494      2.636236
  N      -6.107790      1.013184      1.545456
  C      -5.525993      0.505955      0.404037
  C      -6.151033      0.625694     -0.840815
  C      -5.515783      0.086325     -1.958493
  C      -4.287338     -0.571969     -1.780065
  N      -3.665819     -0.723355     -0.610434
  C      -4.272860     -0.168949      0.481138
  C      -6.040640     -0.320885      5.453793
  C      -5.647200     -1.605286      6.198252
  C      -6.491898     -2.806319      5.808928
  O      -6.252717     -3.132489      4.409729
  C      -7.119056     -2.710727      3.483465
  N      -8.265975     -2.144628      3.812201
  C      -9.076884     -1.748107      2.795912
  N      -8.865471     -1.861200      1.499740
  C      -7.675680     -2.441914      1.146241
  C      -7.338836     -2.611541     -0.217069
  C      -6.132452     -3.195997     -0.534292
  C      -5.261716     -3.596599      0.505836
  N      -5.538700     -3.460141      1.794905
  C      -6.731660     -2.896928      2.109495
  H      -2.585008      4.045192      2.293292
  H      -3.924406      2.911635      2.071541
  H      -4.038754      5.798417      3.112150
  H      -4.665816      5.192381      1.585039
  H      -6.285060      5.661347      3.676905
  H      -5.793421      4.008463      4.147748
  H      -8.848275      1.786569      5.365026
  H     -11.073933      0.458910      1.512355
  H     -10.917137      1.239806     -0.885331
  H      -9.352515      3.104088     -1.448683
  H       0.256254      0.605459      4.977398
  H      -0.365356     -1.019867      5.304450
  H       0.055954     -0.501634      2.836201
  H      -1.215993      0.726496      2.928893
  H      -2.705161     -1.305339      3.881118
  H      -1.512584     -2.293675      3.002788
  H      -5.844826      1.411028      3.536311
  H      -7.111782      1.137582     -0.901304
  H      -5.956220      0.161852     -2.953319
  H      -3.780460     -1.011556     -2.646201
  H      -6.004209     -0.522408      4.375613
  H      -7.092003     -0.068040      5.693258
  H      -4.585200     -1.819902      5.994181
  H      -5.748196     -1.464298      7.287800
  H      -7.563278     -2.627646      5.966035
  H      -6.182263     -3.705740      6.357226
  H     -10.013046     -1.276254      3.107263
  H      -8.041659     -2.266463     -0.976531
  H      -5.829650     -3.336943     -1.572375
  H      -4.291562     -4.038763      0.262364
95
Coordinates from ORCA-job orca E -6422.379891055048
  N      -3.351106      3.190276      4.088963
  Mo     -3.478527      1.321648      4.798290
  N      -5.159695      0.809902      5.757977
  C      -5.464958      1.456353      7.030090
  C      -4.621890      2.715120      7.167070
  N      -3.245716      2.433964      6.681804
  C      -2.494882      3.666527      6.343947
  C      -3.036786      4.253313      5.050540
  C      -2.500416      1.555395      7.614802
  C      -1.354269      0.899729      6.867001
  N      -1.770207      0.536139      5.515174
  H      -2.276848      4.945474      4.637823
  H      -3.925697      4.879573      5.265620
  H      -1.446317      3.372123      6.205351
  H      -2.544191      4.396857      7.172346
  H      -1.019162      0.009044      7.434224
  H      -0.473454      1.575874      6.827032
  H      -3.202141      0.788306      7.965776
  H      -2.144255      2.125752      8.491593
  H      -6.534496      1.740072      7.075260
  H      -5.292921      0.778926      7.891538
  H      -5.036412      3.504927      6.526494
  H      -4.597937      3.086478      8.207026
  C      -3.562054      3.737363      2.745971
  C      -4.530957      4.936424      2.677787
  C      -5.887539      4.700033      3.322219
  O      -6.803977      4.195796      2.310559
  C      -7.779554      3.369862      2.682730
  N      -7.910709      2.978851      3.939536
  C      -8.884246      2.067393      4.204911
  N      -9.718005      1.499199      3.359982
  C      -9.605521      1.912418      2.056568
  C     -10.425016      1.343347      1.055774
  C     -10.290189      1.787835     -0.242490
  C      -9.357596      2.810828     -0.526253
  N      -8.557105      3.357732      0.379476
  C      -8.664610      2.897582      1.647444
  C      -0.639851     -0.063366      4.813099
  C      -0.916525     -0.256433      3.334627
  C      -2.003070     -1.296906      3.095229
  O      -2.643796     -1.065888      1.832397
  C      -3.714045     -0.250970      1.779910
  N      -4.160316      0.470778      2.851262
  C      -5.421187      1.032641      2.648429
  N      -6.133659      1.080144      1.562449
  C      -5.576455      0.537264      0.425055
  C      -6.208262      0.655696     -0.816636
  C      -5.596153      0.083597     -1.931090
  C      -4.383510     -0.602644     -1.752707
  N      -3.756398     -0.752878     -0.585920
  C      -4.340956     -0.169786      0.502712
  C      -6.017969     -0.332021      5.486177
  C      -5.587264     -1.609662      6.221367
  C      -6.401368     -2.834280      5.836975
  O      -6.165507     -3.162983      4.437977
  C      -7.044989     -2.749095      3.520447
  N      -8.190283     -2.189791      3.864348
  C      -9.019116     -1.801793      2.859801
  N      -8.825999     -1.916345      1.561182
  C      -7.638051     -2.490788      1.191412
  C      -7.320179     -2.658589     -0.176694
  C      -6.113261     -3.231233     -0.511272
  C      -5.222296     -3.619487      0.516424
  N      -5.481843     -3.486774      1.809418
  C      -6.676314     -2.937006      2.141390
  H      -2.592785      4.075908      2.326847
  H      -3.921405      2.933964      2.091250
  H      -4.071461      5.808819      3.166760
  H      -4.673312      5.219945      1.623663
  H      -6.323241      5.634371      3.707520
  H      -5.825266      3.974670      4.144423
  H      -8.964307      1.767789      5.255165
  H     -11.132068      0.561172      1.334049
  H     -10.889693      1.362524     -1.048612
  H      -9.262455      3.190838     -1.548493
  H       0.254821      0.581917      4.934523
  H      -0.374951     -1.035532      5.281491
  H       0.005023     -0.539554      2.804577
  H      -1.249411      0.705669      2.909691
  H      -2.750020     -1.296354      3.900923
  H      -1.584470     -2.309303      3.014682
  H      -5.838771      1.508489      3.541460
  H      -7.156263      1.191001     -0.876840
  H      -6.042450      0.156071     -2.923551
  H      -3.893430     -1.065091     -2.616636
  H      -5.999952     -0.529970      4.406723
  H      -7.068592     -0.095779      5.743979
  H      -4.521996     -1.796340      6.006146
  H      -5.678696     -1.475286      7.312374
  H      -7.476401     -2.685827      6.001127
  H      -6.061470     -3.723216      6.383975
  H      -9.948559     -1.326673      3.184269
  H      -8.036539     -2.317883     -0.925746
  H      -5.823894     -3.367706     -1.553585
  H      -4.249384     -4.046448      0.258095
95
Coordinates from ORCA-job orca E -6422.379911709010
  N      -3.347674      3.145397      4.054631
  Mo     -3.473978      1.289020      4.795172
  N      -5.156636      0.782621      5.753376
  C      -5.475010      1.449084      7.010805
  C      -4.638779      2.714304      7.129658
  N      -3.257995      2.431019      6.660289
  C      -2.506377      3.659316      6.307154
  C      -3.040149      4.224085      5.000553
  C      -2.518541      1.568402      7.612327
  C      -1.363439      0.906832      6.884517
  N      -1.766701      0.526405      5.534093
  H      -2.279526      4.911576      4.581160
  H      -3.931353      4.851660      5.200265
  H      -1.456480      3.364344      6.180108
  H      -2.561940      4.403101      7.122937
  H      -1.030619      0.024085      7.465088
  H      -0.484305      1.585399      6.844259
  H      -3.220754      0.803790      7.968180
  H      -2.172035      2.152575      8.483717
  H      -6.545865      1.729317      7.041299
  H      -5.307882      0.788636      7.886447
  H      -5.051737      3.489305      6.470441
  H      -4.624856      3.105687      8.162353
  C      -3.560980      3.671033      2.702539
  C      -4.519581      4.877941      2.622608
  C      -5.872695      4.668539      3.283921
  O      -6.810273      4.173255      2.287925
  C      -7.791922      3.366411      2.684121
  N      -7.902444      2.985590      3.945701
  C      -8.886757      2.094138      4.237731
  N      -9.751102      1.539099      3.415486
  C      -9.661421      1.944112      2.107335
  C     -10.515861      1.387956      1.128709
  C     -10.405618      1.827597     -0.173862
  C      -9.461531      2.832084     -0.483274
  N      -8.626468      3.363607      0.400393
  C      -8.710720      2.908217      1.671847
  C      -0.631313     -0.072831      4.846712
  C      -0.905665     -0.267134      3.369850
  C      -2.009105     -1.291215      3.134420
  O      -2.640572     -1.054202      1.868668
  C      -3.713272     -0.242121      1.809247
  N      -4.183270      0.467158      2.879897
  C      -5.445779      1.017503      2.661919
  N      -6.138977      1.072221      1.564185
  C      -5.558608      0.544870      0.430525
  C      -6.171041      0.667819     -0.820444
  C      -5.536760      0.108885     -1.929380
  C      -4.322345     -0.569612     -1.736440
  N      -3.713559     -0.724230     -0.560643
  C      -4.319725     -0.153475      0.522877
  C      -6.013332     -0.359834      5.484002
  C      -5.585973     -1.637166      6.221734
  C      -6.397705     -2.859621      5.828282
  O      -6.154008     -3.178950      4.428498
  C      -7.015286     -2.735105      3.506846
  N      -8.152049     -2.156272      3.846084
  C      -8.965528     -1.742976      2.839113
  N      -8.766008     -1.853501      1.540895
  C      -7.587915     -2.450941      1.175968
  C      -7.266755     -2.622198     -0.191074
  C      -6.068767     -3.216164     -0.520728
  C      -5.189618     -3.621328      0.510618
  N      -5.453845     -3.488775      1.802587
  C      -6.640189     -2.919293      2.129715
  H      -2.591958      3.995480      2.271491
  H      -3.931871      2.859875      2.063907
  H      -4.045191      5.752577      3.092535
  H      -4.669263      5.145818      1.565299
  H      -6.288238      5.613419      3.665609
  H      -5.812536      3.949667      4.111905
  H      -8.949638      1.802499      5.291304
  H     -11.229877      0.619448      1.426537
  H     -11.034392      1.413637     -0.963387
  H      -9.385577      3.209238     -1.507672
  H       0.263181      0.571853      4.971368
  H      -0.372567     -1.044450      5.319588
  H       0.012995     -0.564698      2.843272
  H      -1.223685      0.698225      2.941463
  H      -2.758299     -1.275619      3.938477
  H      -1.606821     -2.310201      3.058322
  H      -5.881209      1.483410      3.551865
  H      -7.122671      1.194740     -0.892256
  H      -5.968177      0.184534     -2.928117
  H      -3.814893     -1.022147     -2.595593
  H      -5.991293     -0.559444      4.404413
  H      -7.065876     -0.123042      5.737644
  H      -4.519199     -1.823291      6.012597
  H      -5.684835     -1.506324      7.312151
  H      -7.473564     -2.710698      5.986634
  H      -6.061295     -3.751856      6.371921
  H      -9.887092     -1.250662      3.161363
  H      -7.972768     -2.266025     -0.942967
  H      -5.775667     -3.353827     -1.561663
  H      -4.220134     -4.059168      0.256020
95
Coordinates from ORCA-job orca E -6422.380156289785
  N      -3.348981      3.173917      4.077437
  Mo     -3.477747      1.311332      4.800944
  N      -5.156336      0.806001      5.766389
  C      -5.461082      1.461642      7.032902
  C      -4.616587      2.720604      7.158385
  N      -3.241274      2.434137      6.674935
  C      -2.487543      3.662099      6.327382
  C      -3.030877      4.241996      5.031530
  C      -2.497894      1.558985      7.612097
  C      -1.352335      0.898599      6.868110
  N      -1.769034      0.530197      5.518373
  H      -2.271296      4.931061      4.612883
  H      -3.918373      4.870641      5.245088
  H      -1.440139      3.363923      6.188137
  H      -2.532831      4.398024      7.150995
  H      -1.018258      0.009989      7.439085
  H      -0.470673      1.573618      6.825345
  H      -3.200759      0.794507      7.966527
  H      -2.141146      2.132983      8.486247
  H      -6.530211      1.747272      7.075171
  H      -5.290411      0.791260      7.900212
  H      -5.030379      3.504935      6.510755
  H      -4.592045      3.101167      8.195018
  C      -3.567532      3.712713      2.731972
  C      -4.532891      4.914846      2.665017
  C      -5.885710      4.685533      3.320479
  O      -6.815072      4.195516      2.313780
  C      -7.794105      3.375988      2.690349
  N      -7.912400      2.973769      3.944640
  C      -8.893788      2.071863      4.214004
  N      -9.748899      1.525950      3.375913
  C      -9.651408      1.953286      2.075733
  C     -10.498080      1.411794      1.082303
  C     -10.380198      1.873052     -0.212001
  C      -9.434956      2.883414     -0.498852
  N      -8.608505      3.403383      0.399636
  C      -8.701626      2.928336      1.663287
  C      -0.641037     -0.070666      4.816621
  C      -0.923333     -0.265219      3.340020
  C      -2.017681     -1.299687      3.108266
  O      -2.661214     -1.068154      1.847157
  C      -3.734079     -0.256327      1.798591
  N      -4.178597      0.464919      2.871226
  C      -5.440114      1.025174      2.672126
  N      -6.155158      1.073034      1.588025
  C      -5.602128      0.528203      0.449259
  C      -6.239705      0.641766     -0.789981
  C      -5.631717      0.067320     -1.905542
  C      -4.416795     -0.615468     -1.730717
  N      -3.784361     -0.761312     -0.566349
  C      -4.365815     -0.177516      0.523654
  C      -6.021912     -0.328764      5.492188
  C      -5.607013     -1.610865      6.228297
  C      -6.419402     -2.829794      5.824092
  O      -6.152122     -3.159519      4.430909
  C      -7.001235     -2.733682      3.489838
  N      -8.142863     -2.148670      3.802009
  C      -8.941156     -1.753848      2.775382
  N      -8.724258     -1.892114      1.482571
  C      -7.541825     -2.497679      1.146087
  C      -7.202935     -2.699516     -0.212582
  C      -6.000488     -3.299387     -0.513465
  C      -5.134459     -3.680799      0.537851
  N      -5.415545     -3.519951      1.822889
  C      -6.606482     -2.944206      2.121946
  H      -2.600544      4.045636      2.303034
  H      -3.935193      2.906318      2.085509
  H      -4.065700      5.787238      3.146357
  H      -4.682619      5.194263      1.610827
  H      -6.310897      5.620556      3.715715
  H      -5.820650      3.955045      4.137982
  H      -8.961589      1.760541      5.261639
  H     -11.214038      0.638541      1.363289
  H     -11.003644      1.471686     -1.012231
  H      -9.352247      3.276989     -1.516993
  H       0.254935      0.573268      4.935452
  H      -0.377632     -1.043060      5.285509
  H      -0.005114     -0.554841      2.807878
  H      -1.251827      0.697805      2.914065
  H      -2.761595     -1.292070      3.916933
  H      -1.605803     -2.314777      3.028922
  H      -5.853164      1.504768      3.565297
  H      -7.189665      1.173707     -0.847586
  H      -6.083127      0.135227     -2.895988
  H      -3.929393     -1.078955     -2.595628
  H      -6.000297     -0.525923      4.412811
  H      -7.072387     -0.084330      5.744615
  H      -4.539220     -1.801265      6.028872
  H      -5.715304     -1.482410      7.318344
  H      -7.497059     -2.675043      5.963322
  H      -6.097438     -3.721255      6.377842
  H      -9.865407     -1.252008      3.074657
  H      -7.899636     -2.362269     -0.981249
  H      -5.694877     -3.461937     -1.547334
  H      -4.163441     -4.127033      0.305537
95
Coordinates from ORCA-job orca E -6422.380196252157
  N      -3.341384      3.180865      4.084555
  Mo     -3.465414      1.317202      4.805071
  N      -5.140603      0.805253      5.772300
  C      -5.446308      1.459335      7.039187
  C      -4.603948      2.719571      7.165128
  N      -3.229039      2.435603      6.680109
  C      -2.477398      3.664902      6.333927
  C      -3.024315      4.247149      5.040694
  C      -2.483854      1.559093      7.614180
  C      -1.336946      0.903770      6.868107
  N      -1.753152      0.539431      5.517552
  H      -2.266874      4.938927      4.622552
  H      -3.912670      4.873603      5.257551
  H      -1.429921      3.368431      6.192037
  H      -2.522170      4.399031      7.159215
  H      -1.001270      0.014000      7.436387
  H      -0.456524      1.580661      6.827907
  H      -3.185012      0.792022      7.966121
  H      -2.128271      2.131078      8.490193
  H      -6.515881      1.743404      7.081620
  H      -5.274820      0.788777      7.906224
  H      -5.019557      3.503579      6.518271
  H      -4.579220      3.099753      8.201977
  C      -3.564211      3.722004      2.741206
  C      -4.536360      4.918845      2.677845
  C      -5.888570      4.679904      3.331171
  O      -6.815601      4.197039      2.318990
  C      -7.793316      3.371218      2.684067
  N      -7.910957      2.950074      3.931995
  C      -8.891035      2.042740      4.187474
  N      -9.747434      1.510505      3.341757
  C      -9.652902      1.960433      2.049056
  C     -10.507044      1.441874      1.049749
  C     -10.395356      1.928978     -0.235754
  C      -9.445915      2.939522     -0.508368
  N      -8.612481      3.438072      0.395799
  C      -8.702111      2.940396      1.650895
  C      -0.624322     -0.055455      4.812370
  C      -0.909400     -0.247931      3.336146
  C      -2.001233     -1.285073      3.105646
  O      -2.649253     -1.053631      1.846851
  C      -3.725958     -0.246526      1.804536
  N      -4.162461      0.478332      2.877996
  C      -5.425803      1.036743      2.687524
  N      -6.152041      1.076731      1.610617
  C      -5.610443      0.524649      0.470044
  C      -6.262851      0.626397     -0.762428
  C      -5.665853      0.045212     -1.880444
  C      -4.446254     -0.631443     -1.714637
  N      -3.800286     -0.766920     -0.556454
  C      -4.371772     -0.177884      0.535925
  C      -6.014130     -0.321321      5.489946
  C      -5.621673     -1.606683      6.232086
  C      -6.443799     -2.815411      5.818359
  O      -6.162452     -3.148060      4.428753
  C      -7.013155     -2.742823      3.480044
  N      -8.163991     -2.169966      3.781666
  C      -8.963014     -1.795925      2.747652
  N      -8.740121     -1.947630      1.457217
  C      -7.548802     -2.542014      1.132004
  C      -7.203512     -2.758477     -0.223003
  C      -5.990989     -3.343146     -0.512452
  C      -5.122206     -3.697220      0.546041
  N      -5.409332     -3.523469      1.828004
  C      -6.609786     -2.961707      2.116077
  H      -2.599491      4.061820      2.312450
  H      -3.927549      2.915154      2.092855
  H      -4.074163      5.792221      3.162256
  H      -4.687091      5.200889      1.624574
  H      -6.317007      5.609398      3.736015
  H      -5.821005      3.941984      4.141920
  H      -8.957107      1.714289      5.229945
  H     -11.226403      0.667848      1.320364
  H     -11.028329      1.549550     -1.039315
  H      -9.367220      3.353425     -1.518961
  H       0.269469      0.591869      4.930723
  H      -0.355966     -1.028032      5.278174
  H       0.008520     -0.534234      2.801492
  H      -1.241917      0.714750      2.912684
  H      -2.742931     -1.280274      3.916191
  H      -1.586535     -2.298881      3.024519
  H      -5.831400      1.519610      3.582387
  H      -7.215578      1.154245     -0.813137
  H      -6.128927      0.103910     -2.866082
  H      -3.967152     -1.099470     -2.581731
  H      -5.982997     -0.521138      4.411679
  H      -7.064625     -0.065883      5.731136
  H      -4.554060     -1.809443      6.044900
  H      -5.741827     -1.476888      7.320834
  H      -7.521234     -2.647137      5.942632
  H      -6.141209     -3.710146      6.378110
  H      -9.894610     -1.301871      3.038058
  H      -7.903036     -2.444172     -0.998302
  H      -5.680344     -3.516279     -1.543273
  H      -4.144925     -4.133482      0.322046
95
Coordinates from ORCA-job orca E -6422.380195021721
  N      -3.344142      3.171046      4.081756
  Mo     -3.468945      1.309480      4.805879
  N      -5.134590      0.798451      5.788928
  C      -5.432623      1.457989      7.053654
  C      -4.586602      2.716025      7.169001
  N      -3.216228      2.426410      6.676809
  C      -2.463003      3.652435      6.323959
  C      -3.019567      4.236027      5.035814
  C      -2.468559      1.547030      7.605976
  C      -1.328009      0.890102      6.852208
  N      -1.752654      0.529225      5.504192
  H      -2.265328      4.927971      4.612375
  H      -3.906024      4.862870      5.260405
  H      -1.417689      3.352861      6.172996
  H      -2.498687      4.387079      7.149392
  H      -0.991250     -0.001429      7.417297
  H      -0.446260      1.564929      6.808304
  H      -3.169364      0.781078      7.960899
  H      -2.106787      2.116985      8.480709
  H      -6.501363      1.744979      7.099609
  H      -5.258940      0.791339      7.923159
  H      -5.004029      3.497952      6.520902
  H      -4.554668      3.101003      8.203963
  C      -3.576157      3.711572      2.740466
  C      -4.553733      4.905477      2.681170
  C      -5.905084      4.658813      3.336199
  O      -6.829009      4.175084      2.321109
  C      -7.809401      3.350797      2.683059
  N      -7.936650      2.936234      3.932065
  C      -8.919783      2.031187      4.184890
  N      -9.775972      1.501456      3.337938
  C      -9.675041      1.948345      2.045078
  C     -10.535740      1.439409      1.047007
  C     -10.420220      1.925062     -0.238723
  C      -9.455154      2.920031     -0.514104
  N      -8.614862      3.409098      0.389453
  C      -8.714492      2.918809      1.646491
  C      -0.630286     -0.070180      4.792681
  C      -0.921797     -0.260653      3.317831
  C      -2.017489     -1.292721      3.086817
  O      -2.663241     -1.054020      1.828720
  C      -3.739956     -0.247106      1.795154
  N      -4.166507      0.475234      2.874241
  C      -5.423605      1.048084      2.690492
  N      -6.153047      1.102810      1.616529
  C      -5.624357      0.545766      0.472182
  C      -6.282396      0.656449     -0.756518
  C      -5.695707      0.073342     -1.879183
  C      -4.480667     -0.612912     -1.721766
  N      -3.830904     -0.758787     -0.567183
  C      -4.392785     -0.170473      0.530533
  C      -6.022387     -0.317205      5.509886
  C      -5.658968     -1.602742      6.265688
  C      -6.490655     -2.798438      5.834740
  O      -6.176736     -3.137939      4.454469
  C      -6.995903     -2.715762      3.485083
  N      -8.136460     -2.109944      3.759737
  C      -8.903076     -1.718881      2.707821
  N      -8.659115     -1.886028      1.423156
  C      -7.478171     -2.514928      1.125813
  C      -7.112018     -2.750896     -0.220754
  C      -5.905435     -3.359624     -0.481807
  C      -5.063487     -3.720742      0.595783
  N      -5.373202     -3.534848      1.870780
  C      -6.568586     -2.949080      2.131109
  H      -2.614800      4.053603      2.306775
  H      -3.939978      2.903420      2.093813
  H      -4.094247      5.782090      3.162137
  H      -4.708508      5.185201      1.627911
  H      -6.337642      5.584227      3.744937
  H      -5.833343      3.919208      4.145152
  H      -8.990561      1.704703      5.227566
  H     -11.265902      0.676024      1.319923
  H     -11.064145      1.558994     -1.039589
  H      -9.371007      3.330604     -1.524998
  H       0.265646      0.574522      4.906389
  H      -0.361549     -1.043494      5.256749
  H      -0.006333     -0.550247      2.781015
  H      -1.251632      0.703933      2.896045
  H      -2.759451     -1.286075      3.897096
  H      -1.607225     -2.308302      3.004167
  H      -5.817519      1.537399      3.586892
  H      -7.231512      1.191663     -0.801214
  H      -6.162960      0.139112     -2.862380
  H      -4.008733     -1.080095     -2.593228
  H      -5.986618     -0.528113      4.433780
  H      -7.070360     -0.041951      5.741364
  H      -4.590668     -1.819527      6.098840
  H      -5.798888     -1.470093      7.351452
  H      -7.568104     -2.610439      5.926254
  H      -6.220579     -3.696160      6.406325
  H      -9.823417     -1.192868      2.976830
  H      -7.789058     -2.429093     -1.012675
  H      -5.577723     -3.545840     -1.505040
  H      -4.089011     -4.173363      0.393371
95
Coordinates from ORCA-job orca E -6422.380270283799
  N      -3.347689      3.178857      4.083238
  Mo     -3.477156      1.314549      4.800510
  N      -5.143805      0.797674      5.778908
  C      -5.445969      1.454292      7.044547
  C      -4.600558      2.712652      7.165937
  N      -3.228572      2.424606      6.676211
  C      -2.473369      3.651860      6.330308
  C      -3.024676      4.240507      5.042068
  C      -2.483194      1.541277      7.603563
  C      -1.340890      0.886053      6.850117
  N      -1.762974      0.530529      5.499274
  H      -2.268025      4.932936      4.623537
  H      -3.911047      4.867575      5.265358
  H      -1.427793      3.352042      6.181853
  H      -2.511182      4.383436      7.158236
  H      -1.006731     -0.007971      7.412616
  H      -0.457903      1.559757      6.811142
  H      -3.185227      0.774387      7.954148
  H      -2.122928      2.107888      8.481138
  H      -6.515096      1.740035      7.088680
  H      -5.273849      0.785770      7.913049
  H      -5.016427      3.496618      6.519253
  H      -4.571491      3.094379      8.202157
  C      -3.574972      3.725545      2.742980
  C      -4.540022      4.928642      2.689861
  C      -5.892630      4.693523      3.344844
  O      -6.822866      4.224649      2.329319
  C      -7.804244      3.400886      2.688532
  N      -7.925017      2.973836      3.933874
  C      -8.907260      2.066533      4.182323
  N      -9.766413      1.544351      3.333588
  C      -9.671974      2.004273      2.044234
  C     -10.532406      1.500376      1.043168
  C     -10.419064      1.995734     -0.239319
  C      -9.458175      2.996004     -0.508013
  N      -8.617924      3.480407      0.398358
  C      -8.714139      2.979650      1.651661
  C      -0.641455     -0.068504      4.787614
  C      -0.935605     -0.255721      3.312783
  C      -2.035881     -1.284408      3.084129
  O      -2.685286     -1.044028      1.827650
  C      -3.766054     -0.241684      1.794683
  N      -4.195108      0.482571      2.871911
  C      -5.458997      1.041542      2.691267
  N      -6.193902      1.081583      1.620359
  C      -5.664584      0.524393      0.476330
  C      -6.330853      0.618799     -0.749164
  C      -5.745249      0.032531     -1.870695
  C      -4.522351     -0.640281     -1.715151
  N      -3.863913     -0.769604     -0.563557
  C      -4.424543     -0.176859      0.532501
  C      -6.020481     -0.327418      5.502413
  C      -5.640079     -1.607878      6.259406
  C      -6.457351     -2.815878      5.834590
  O      -6.141218     -3.160001      4.455703
  C      -6.956183     -2.740597      3.481493
  N      -8.095891     -2.130134      3.748579
  C      -8.860265     -1.747510      2.691991
  N      -8.613695     -1.925624      1.409151
  C      -7.432745     -2.557953      1.119611
  C      -7.064442     -2.806666     -0.223955
  C      -5.859893     -3.423309     -0.477189
  C      -5.021786     -3.778676      0.605212
  N      -5.333143     -3.579335      1.877847
  C      -6.526671     -2.986375      2.130525
  H      -2.611200      4.061175      2.308989
  H      -3.947503      2.923480      2.094042
  H      -4.070394      5.797595      3.174805
  H      -4.693527      5.215009      1.638071
  H      -6.314542      5.622766      3.756617
  H      -5.828782      3.949847      4.150718
  H      -8.972866      1.729405      5.222027
  H     -11.257365      0.730130      1.309844
  H     -11.060044      1.631381     -1.043495
  H      -9.374235      3.412174     -1.516862
  H       0.256145      0.573925      4.902572
  H      -0.376001     -1.043626      5.249757
  H      -0.022255     -0.547526      2.773493
  H      -1.263208      0.710472      2.893399
  H      -2.775235     -1.276571      3.896903
  H      -1.628818     -2.301028      2.999776
  H      -5.855513      1.529882      3.587294
  H      -7.285612      1.143675     -0.792528
  H      -6.219528      0.085005     -2.851302
  H      -4.051550     -1.110784     -2.585440
  H      -5.984224     -0.538481      4.426268
  H      -7.071137     -0.063636      5.736494
  H      -4.569573     -1.812215      6.091184
  H      -5.779563     -1.473955      7.345126
  H      -7.536687     -2.640162      5.927767
  H      -6.175085     -3.707767      6.409158
  H      -9.781263     -1.219531      2.955068
  H      -7.738805     -2.489584     -1.020137
  H      -5.530843     -3.619928     -1.498042
  H      -4.048887     -4.238197      0.409109
95
Coordinates from ORCA-job orca E -6422.380293940712
  N      -3.341435      3.181840      4.091204
  Mo     -3.464030      1.317547      4.808828
  N      -5.129978      0.798373      5.787667
  C      -5.430378      1.452573      7.055412
  C      -4.587660      2.712711      7.177012
  N      -3.216065      2.428394      6.684064
  C      -2.464964      3.657814      6.336806
  C      -3.020155      4.244738      5.049363
  C      -2.467091      1.547357      7.610641
  C      -1.323997      0.895444      6.855935
  N      -1.747097      0.537887      5.506012
  H      -2.266050      4.939235      4.629660
  H      -3.907812      4.869633      5.273919
  H      -1.418914      3.360700      6.186326
  H      -2.503188      4.389421      7.164728
  H      -0.985781      0.003036      7.418606
  H      -0.443552      1.572294      6.815025
  H      -3.166733      0.778491      7.961582
  H      -2.107734      2.114820      8.488048
  H      -6.499931      1.736344      7.102018
  H      -5.255515      0.782882      7.922399
  H      -5.006694      3.496393      6.532051
  H      -4.557302      3.093404      8.213564
  C      -3.572015      3.727451      2.751443
  C      -4.544559      4.924415      2.698049
  C      -5.898145      4.679292      3.347167
  O      -6.822929      4.212279      2.325826
  C      -7.803918      3.384051      2.675551
  N      -7.927461      2.945562      3.916715
  C      -8.909563      2.035309      4.154354
  N      -9.767263      1.521348      3.298954
  C      -9.670717      1.994174      2.014567
  C     -10.529754      1.500530      1.007231
  C     -10.412215      2.006271     -0.270703
  C      -9.450055      3.008486     -0.528064
  N      -8.612782      3.485190      0.384826
  C      -8.711695      2.972708      1.633033
  C      -0.622275     -0.051876      4.791072
  C      -0.916814     -0.236080      3.315805
  C      -2.009487     -1.271890      3.084698
  O      -2.663613     -1.030868      1.830805
  C      -3.750740     -0.237104      1.804466
  N      -4.179710      0.482826      2.884351
  C      -5.444706      1.040481      2.707377
  N      -6.184884      1.076363      1.639957
  C      -5.659432      0.518430      0.494678
  C      -6.333092      0.607154     -0.727171
  C      -5.749251      0.024444     -1.851399
  C      -4.520038     -0.638259     -1.702334
  N      -3.854906     -0.762784     -0.554022
  C      -4.415075     -0.175425      0.544965
  C      -6.014948     -0.319281      5.506049
  C      -5.643295     -1.605760      6.257045
  C      -6.466623     -2.808190      5.826565
  O      -6.154504     -3.148382      4.445453
  C      -6.980418     -2.740530      3.475480
  N      -8.124429     -2.140511      3.748129
  C      -8.900818     -1.771790      2.695235
  N      -8.662796     -1.955626      1.411650
  C      -7.477074     -2.575863      1.116277
  C      -7.116367     -2.826906     -0.228844
  C      -5.905357     -3.428144     -0.488489
  C      -5.054210     -3.766932      0.589054
  N      -5.358746     -3.566320      1.863186
  C      -6.558066     -2.987947      2.122275
  H      -2.610086      4.069668      2.318525
  H      -3.938674      2.923010      2.101745
  H      -4.082205      5.794736      3.187638
  H      -4.695860      5.213294      1.646634
  H      -6.325837      5.604261      3.762656
  H      -5.833908      3.931720      4.149450
  H      -8.976921      1.687630      5.190497
  H     -11.255977      0.728774      1.265807
  H     -11.050460      1.648266     -1.079846
  H      -9.361933      3.432030     -1.533559
  H       0.271268      0.596051      4.906899
  H      -0.349752     -1.026589      5.249892
  H      -0.002081     -0.519118      2.774116
  H      -1.252489      0.729049      2.900366
  H      -2.747381     -1.273206      3.898757
  H      -1.594697     -2.285012      2.995075
  H      -5.838329      1.530217      3.603855
  H      -7.291738      1.125082     -0.765649
  H      -6.229187      0.072842     -2.829489
  H      -4.049789     -1.104619     -2.575157
  H      -5.980777     -0.525773      4.429172
  H      -7.063684     -0.049337      5.740591
  H      -4.574039     -1.815848      6.088142
  H      -5.782220     -1.476141      7.343389
  H      -7.545013     -2.627770      5.921946
  H      -6.187959     -3.703805      6.397166
  H      -9.823747     -1.249304      2.962081
  H      -7.800966     -2.522705     -1.021395
  H      -5.581497     -3.625132     -1.510934
  H      -4.076642     -4.213875      0.387472
95
Coordinates from ORCA-job orca E -6422.380307676173
  N      -3.340447      3.172076      4.082840
  Mo     -3.470342      1.310276      4.804855
  N      -5.131991      0.796795      5.793548
  C      -5.427238      1.457955      7.058845
  C      -4.578014      2.714460      7.173420
  N      -3.209589      2.421988      6.676742
  C      -2.453025      3.646744      6.324485
  C      -3.010332      4.234662      5.038399
  C      -2.462127      1.537935      7.601681
  C      -1.324648      0.879904      6.843698
  N      -1.753026      0.525388      5.494767
  H      -2.254720      4.925249      4.614947
  H      -3.894081      4.864068      5.265718
  H      -1.409253      3.343741      6.170087
  H      -2.483922      4.379928      7.151314
  H      -0.989990     -0.014566      7.405270
  H      -0.440520      1.551853      6.800942
  H      -3.164352      0.772623      7.955172
  H      -2.097389      2.104190      8.477617
  H      -6.495350      1.747060      7.105673
  H      -5.254490      0.791469      7.928713
  H      -4.995361      3.497651      6.526769
  H      -4.542483      3.098977      8.208421
  C      -3.575261      3.716350      2.743406
  C      -4.543995      4.916530      2.692533
  C      -5.895480      4.675218      3.347912
  O      -6.825169      4.209637      2.330405
  C      -7.808059      3.385533      2.684655
  N      -7.930599      2.950987      3.927208
  C      -8.915097      2.044341      4.169022
  N      -9.778196      1.533137      3.317495
  C      -9.684319      2.004130      2.032278
  C     -10.552532      1.516879      1.029821
  C     -10.439010      2.022452     -0.248690
  C      -9.469808      3.016331     -0.511861
  N      -8.624043      3.486847      0.396510
  C      -8.720934      2.976412      1.645601
  C      -0.633012     -0.069129      4.776308
  C      -0.930155     -0.248828      3.300901
  C      -2.029577     -1.277114      3.067329
  O      -2.682002     -1.027376      1.814269
  C      -3.770740     -0.235939      1.794934
  N      -4.195356      0.478551      2.880058
  C      -5.456665      1.045195      2.707732
  N      -6.198374      1.091137      1.641858
  C      -5.679200      0.534396      0.493138
  C      -6.355634      0.631530     -0.726496
  C      -5.776882      0.051812     -1.854869
  C      -4.549724     -0.616132     -1.712110
  N      -3.882735     -0.749622     -0.566031
  C      -4.438323     -0.166333      0.537522
  C      -6.027747     -0.312294      5.513809
  C      -5.683592     -1.596326      6.281605
  C      -6.511931     -2.790307      5.838814
  O      -6.167638     -3.138534      4.467644
  C      -6.971477     -2.738456      3.476047
  N      -8.123458     -2.140470      3.717531
  C      -8.875866     -1.781189      2.644100
  N      -8.607952     -1.975019      1.367796
  C      -7.413134     -2.592408      1.104843
  C      -7.020176     -2.852823     -0.229504
  C      -5.798575     -3.445908     -0.456005
  C      -4.969623     -3.768434      0.643472
  N      -5.305631     -3.561421      1.908619
  C      -6.515229     -2.990979      2.135059
  H      -2.614261      4.053961      2.304856
  H      -3.948463      2.912187      2.096930
  H      -4.076974      5.786766      3.177635
  H      -4.699537      5.203175      1.641123
  H      -6.319296      5.601091      3.765287
  H      -5.829509      3.928018      4.150400
  H      -8.980359      1.698454      5.205868
  H     -11.283653      0.751193      1.293043
  H     -11.086673      1.671833     -1.053508
  H      -9.384442      3.439647     -1.517592
  H       0.263796      0.574294      4.891705
  H      -0.364191     -1.045979      5.232808
  H      -0.017519     -0.536632      2.758221
  H      -1.259606      0.719328      2.887504
  H      -2.767520     -1.275942      3.881329
  H      -1.621403     -2.292681      2.974742
  H      -5.846626      1.532075      3.607277
  H      -7.312589      1.153000     -0.760355
  H      -6.259184      0.106568     -2.831453
  H      -4.083102     -1.079297     -2.588570
  H      -5.982451     -0.531020      4.439863
  H      -7.075834     -0.026296      5.732841
  H      -4.613676     -1.819183      6.134978
  H      -5.843121     -1.459405      7.364094
  H      -7.589955     -2.594993      5.905122
  H      -6.260122     -3.686370      6.421176
  H      -9.806505     -1.259825      2.885520
  H      -7.688227     -2.560914     -1.040458
  H      -5.449154     -3.648048     -1.469037
  H      -3.983627     -4.207775      0.468028
95
Coordinates from ORCA-job orca E -6422.380312127804
  N      -3.343817      3.181666      4.093644
  Mo     -3.471017      1.316073      4.806354
  N      -5.129283      0.794062      5.796706
  C      -5.423643      1.449919      7.065136
  C      -4.576203      2.707117      7.183793
  N      -3.208298      2.418450      6.683420
  C      -2.454390      3.646307      6.336532
  C      -3.015300      4.239935      5.054720
  C      -2.457864      1.530757      7.602579
  C      -1.320867      0.878072      6.839094
  N      -1.751472      0.529654      5.489051
  H      -2.262098      4.934897      4.634154
  H      -3.900460      4.865665      5.286744
  H      -1.410398      3.345990      6.178533
  H      -2.485240      4.374863      7.167393
  H      -0.983981     -0.018696      7.395627
  H      -0.437651      1.551338      6.798026
  H      -3.158367      0.762676      7.953351
  H      -2.092360      2.093058      8.480738
  H      -6.492213      1.736959      7.114898
  H      -5.248371      0.780254      7.932039
  H      -4.995663      3.492516      6.541120
  H      -4.539447      3.087288      8.220361
  C      -3.579531      3.732912      2.757154
  C      -4.550088      4.931690      2.712614
  C      -5.903889      4.682510      3.360393
  O      -6.828394      4.226510      2.333816
  C      -7.809595      3.393475      2.671669
  N      -7.936560      2.939790      3.906822
  C      -8.918963      2.025931      4.129782
  N      -9.777941      1.526777      3.267014
  C      -9.681103      2.019395      1.990087
  C     -10.547919      1.550329      0.977810
  C     -10.430889      2.077190     -0.291904
  C      -9.458266      3.072246     -0.536916
  N      -8.614826      3.527485      0.381566
  C      -8.716942      2.998225      1.622365
  C      -0.632593     -0.061793      4.765984
  C      -0.932490     -0.236246      3.290484
  C      -2.031459     -1.264438      3.055515
  O      -2.686863     -1.011048      1.804465
  C      -3.778479     -0.223457      1.791343
  N      -4.194415      0.495633      2.876779
  C      -5.460753      1.054041      2.715887
  N      -6.215804      1.087635      1.658874
  C      -5.707839      0.525296      0.507928
  C      -6.401824      0.606303     -0.702939
  C      -5.834242      0.020633     -1.833922
  C      -4.599822     -0.636161     -1.702344
  N      -3.916645     -0.755218     -0.564263
  C      -4.461897     -0.166961      0.541760
  C      -6.021643     -0.318368      5.518753
  C      -5.670433     -1.600632      6.286166
  C      -6.494089     -2.798673      5.845508
  O      -6.149183     -3.151408      4.475786
  C      -6.944784     -2.741143      3.481583
  N      -8.083489     -2.116801      3.719319
  C      -8.829125     -1.749825      2.643801
  N      -8.568234     -1.962482      1.369033
  C      -7.386212     -2.605504      1.109802
  C      -7.001084     -2.886557     -0.222689
  C      -5.790789     -3.503677     -0.445711
  C      -4.965541     -3.830677      0.655084
  N      -5.295208     -3.605675      1.918922
  C      -6.493682     -3.010809      2.142139
  H      -2.619003      4.074392      2.320531
  H      -3.951421      2.931915      2.106121
  H      -4.086316      5.798925      3.206015
  H      -4.702614      5.226197      1.662942
  H      -6.330270      5.604248      3.784412
  H      -5.841086      3.927810      4.156104
  H      -8.986049      1.661816      5.160235
  H     -11.281068      0.781802      1.226854
  H     -11.078145      1.742107     -1.103787
  H      -9.369278      3.511219     -1.535591
  H       0.264189      0.581671      4.881804
  H      -0.362330     -1.040105      5.218426
  H      -0.020759     -0.521612      2.744926
  H      -1.263545      0.733164      2.881300
  H      -2.767816     -1.266491      3.870919
  H      -1.622838     -2.279499      2.959330
  H      -5.843443      1.544903      3.616417
  H      -7.363331      1.119936     -0.728375
  H      -6.330342      0.062953     -2.804181
  H      -4.141334     -1.102794     -2.581239
  H      -5.979125     -0.536934      4.444672
  H      -7.069856     -0.036051      5.741333
  H      -4.599703     -1.818519      6.137927
  H      -5.829098     -1.464162      7.368888
  H      -7.572707     -2.606465      5.911065
  H      -6.239275     -3.692327      6.430205
  H      -9.748877     -1.207871      2.882006
  H      -7.665279     -2.591035     -1.035217
  H      -5.447740     -3.722992     -1.457430
  H      -3.988995     -4.291454      0.482026
95
Coordinates from ORCA-job orca E -6422.380310843598
  N      -3.338366      3.189292      4.096715
  Mo     -3.463950      1.322002      4.804897
  N      -5.124866      0.793826      5.788198
  C      -5.424043      1.445791      7.057761
  C      -4.580669      2.705094      7.182245
  N      -3.210324      2.421676      6.685600
  C      -2.458575      3.652463      6.343843
  C      -3.015461      4.246692      5.060620
  C      -2.460236      1.535083      7.606302
  C      -1.319427      0.886437      6.845117
  N      -1.745239      0.538402      5.493435
  H      -2.262139      4.943746      4.643890
  H      -3.902805      4.870303      5.290148
  H      -1.413083      3.355314      6.189671
  H      -2.494963      4.379428      7.175851
  H      -0.981685     -0.010145      7.401433
  H      -0.438041      1.562122      6.807175
  H      -3.159748      0.764620      7.953937
  H      -2.099142      2.097344      8.486228
  H      -6.493506      1.729760      7.104931
  H      -5.249477      0.774222      7.923232
  H      -5.000454      3.490924      6.540325
  H      -4.548019      3.082503      8.219932
  C      -3.571111      3.742441      2.760612
  C      -4.543889      4.939736      2.715801
  C      -5.897670      4.689012      3.363341
  O      -6.820137      4.222920      2.339480
  C      -7.803294      3.395773      2.686474
  N      -7.935791      2.963381      3.928782
  C      -8.919441      2.053816      4.163094
  N      -9.774047      1.539199      3.305101
  C      -9.670621      2.008663      2.020115
  C     -10.528754      1.517442      1.011073
  C     -10.402394      2.017908     -0.268231
  C      -9.431667      3.011750     -0.525475
  N      -8.596372      3.487754      0.389964
  C      -8.705621      2.982010      1.639948
  C      -0.623368     -0.051497      4.773599
  C      -0.920105     -0.225438      3.297669
  C      -2.018764     -1.252953      3.060804
  O      -2.671149     -0.999352      1.808293
  C      -3.766960     -0.217477      1.790756
  N      -4.192852      0.500115      2.873315
  C      -5.460630      1.053068      2.703843
  N      -6.209738      1.081950      1.642448
  C      -5.693867      0.517933      0.495860
  C      -6.382965      0.590507     -0.718371
  C      -5.807205      0.003705     -1.844592
  C      -4.569437     -0.645067     -1.705350
  N      -3.890476     -0.755507     -0.563908
  C      -4.444180     -0.166807      0.537575
  C      -6.018662     -0.316551      5.504612
  C      -5.672564     -1.601661      6.269956
  C      -6.502502     -2.795917      5.828737
  O      -6.166146     -3.149181      4.456869
  C      -6.969586     -2.739871      3.468646
  N      -8.107724     -2.118488      3.715877
  C      -8.862348     -1.751530      2.646870
  N      -8.609049     -1.957878      1.369760
  C      -7.427594     -2.597591      1.100116
  C      -7.051090     -2.871755     -0.236094
  C      -5.842082     -3.487767     -0.469857
  C      -5.009754     -3.819839      0.623981
  N      -5.330723     -3.599819      1.891154
  C      -6.527813     -3.006349      2.125033
  H      -2.609981      4.086210      2.327364
  H      -3.939573      2.941912      2.107049
  H      -4.082113      5.807915      3.209489
  H      -4.695873      5.234025      1.665970
  H      -6.327535      5.611859      3.781160
  H      -5.833371      3.939618      4.163902
  H      -8.991464      1.707531      5.199356
  H     -11.261182      0.751522      1.269798
  H     -11.040027      1.661892     -1.078700
  H      -9.335660      3.429829     -1.532368
  H       0.272468      0.592684      4.891624
  H      -0.353312     -1.029562      5.226630
  H      -0.007307     -0.510848      2.753989
  H      -1.250434      0.743986      2.887754
  H      -2.756710     -1.255127      3.874678
  H      -1.610310     -2.268206      2.965147
  H      -5.847810      1.550780      3.598563
  H      -7.347131      1.098521     -0.749996
  H      -6.299371      0.039396     -2.817124
  H      -4.103998     -1.111659     -2.580596
  H      -5.973356     -0.532854      4.430097
  H      -7.066877     -0.031976      5.724560
  H      -4.602862     -1.824087      6.120807
  H      -5.829903     -1.465948      7.352869
  H      -7.579902     -2.598464      5.898533
  H      -6.249934     -3.691777      6.410907
  H      -9.781146     -1.211553      2.892691
  H      -7.720611     -2.571554     -1.042857
  H      -5.505370     -3.701645     -1.484780
  H      -4.034370     -4.280084      0.442290
95
Coordinates from ORCA-job orca E -6422.380315926845
  N      -3.341457      3.173533      4.088186
  Mo     -3.468526      1.310687      4.807952
  N      -5.128586      0.794427      5.798912
  C      -5.420730      1.452543      7.067060
  C      -4.573513      2.710390      7.182227
  N      -3.205673      2.421230      6.681348
  C      -2.452063      3.648193      6.329420
  C      -3.011760      4.236162      5.044267
  C      -2.454784      1.538052      7.604518
  C      -1.318385      0.881284      6.843817
  N      -1.749806      0.526422      5.495536
  H      -2.257672      4.928203      4.620491
  H      -3.896238      4.863944      5.272784
  H      -1.407971      3.347090      6.173316
  H      -2.483328      4.380317      7.157051
  H      -0.981260     -0.012874      7.404286
  H      -0.435191      1.554273      6.798586
  H      -3.155537      0.771913      7.959312
  H      -2.088841      2.104597      8.479705
  H      -6.489180      1.739686      7.117557
  H      -5.244262      0.784050      7.934577
  H      -4.993816      3.494308      6.538335
  H      -4.535779      3.092462      8.217976
  C      -3.577950      3.719067      2.749168
  C      -4.546004      4.919554      2.701386
  C      -5.899693      4.675795      3.350563
  O      -6.827334      4.220202      2.326954
  C      -7.812738      3.395524      2.672512
  N      -7.936409      2.948486      3.910512
  C      -8.921179      2.039477      4.141866
  N      -9.783972      1.537764      3.284238
  C      -9.688733      2.021744      2.003807
  C     -10.553669      1.542435      0.994632
  C     -10.433829      2.056090     -0.280101
  C      -9.463877      3.052014     -0.532078
  N      -8.622470      3.516794      0.383212
  C      -8.723823      2.996668      1.627975
  C      -0.629613     -0.064332      4.774284
  C      -0.927988     -0.239086      3.298562
  C      -2.026366     -1.268022      3.062518
  O      -2.682074     -1.011781      1.812074
  C      -3.778753     -0.231094      1.800102
  N      -4.204532      0.478226      2.888128
  C      -5.468705      1.039978      2.720157
  N      -6.215830      1.078950      1.657720
  C      -5.699168      0.523575      0.507294
  C      -6.383780      0.612165     -0.708464
  C      -5.805968      0.036679     -1.839320
  C      -4.570564     -0.617562     -1.703245
  N      -3.895680     -0.742829     -0.560946
  C      -4.451596     -0.165051      0.545288
  C      -6.024615     -0.314980      5.521008
  C      -5.673740     -1.600465      6.283662
  C      -6.497251     -2.798400      5.840957
  O      -6.156962     -3.146427      4.468567
  C      -6.958459     -2.740774      3.477401
  N      -8.105451     -2.133563      3.718887
  C      -8.858938     -1.775789      2.645698
  N      -8.596230     -1.979067      1.369796
  C      -7.405926     -2.604790      1.106603
  C      -7.019379     -2.875976     -0.227280
  C      -5.800703     -3.475618     -0.454304
  C      -4.969363     -3.794661      0.644177
  N      -5.300396     -3.578941      1.909386
  C      -6.506704     -3.002062      2.136367
  H      -2.617401      4.057126      2.309896
  H      -3.952305      2.915652      2.102315
  H      -4.080229      5.786262      3.193918
  H      -4.697815      5.213109      1.651293
  H      -6.322670      5.600334      3.771952
  H      -5.838871      3.923032      4.148300
  H      -8.987415      1.682314      5.174871
  H     -11.285657      0.774871      1.249463
  H     -11.075653      1.708569     -1.090955
  H      -9.372588      3.480355     -1.535198
  H       0.266736      0.579449      4.891019
  H      -0.359872     -1.042330      5.227614
  H      -0.015598     -0.523138      2.753521
  H      -1.259404      0.730086      2.889247
  H      -2.762497     -1.272302      3.878314
  H      -1.617162     -2.282564      2.963301
  H      -5.857802      1.527290      3.619892
  H      -7.345809      1.124195     -0.737735
  H      -6.294903      0.084665     -2.812961
  H      -4.103944     -1.076368     -2.581991
  H      -5.984166     -0.530120      4.446164
  H      -7.072320     -0.031650      5.745391
  H      -4.603245     -1.818675      6.133677
  H      -5.830755     -1.467039      7.366941
  H      -7.575864     -2.607843      5.912165
  H      -6.238371     -3.694029      6.420670
  H      -9.783102     -1.242754      2.886432
  H      -7.689148     -2.585669     -1.037485
  H      -5.455667     -3.685162     -1.467281
  H      -3.985115     -4.238449      0.468280
95
Coordinates from ORCA-job orca E -6422.380338123927
  N      -3.341135      3.179536      4.091385
  Mo     -3.468760      1.314537      4.805373
  N      -5.127704      0.793364      5.795652
  C      -5.421727      1.449840      7.064182
  C      -4.574773      2.707476      7.182361
  N      -3.206600      2.419214      6.682136
  C      -2.452908      3.647177      6.334399
  C      -3.012622      4.239104      5.051202
  C      -2.456049      1.533266      7.603003
  C      -1.319148      0.879182      6.840598
  N      -1.749572      0.529031      5.490804
  H      -2.258940      4.933153      4.630020
  H      -3.897707      4.865413      5.281691
  H      -1.408694      3.346871      6.177702
  H      -2.484755      4.376639      7.164374
  H      -0.982561     -0.016979      7.398239
  H      -0.435817      1.552188      6.798493
  H      -3.156661      0.765838      7.955118
  H      -2.090660      2.097236      8.480086
  H      -6.490346      1.736601      7.113680
  H      -5.246230      0.780323      7.931098
  H      -4.994527      3.492486      6.539404
  H      -4.537977      3.087821      8.218832
  C      -3.577019      3.729237      2.754125
  C      -4.547165      4.928226      2.708943
  C      -5.900635      4.679963      3.357378
  O      -6.825748      4.221490      2.332588
  C      -7.809043      3.393066      2.675681
  N      -7.936413      2.947493      3.913802
  C      -8.920280      2.036803      4.142739
  N      -9.779666      1.532975      3.283012
  C      -9.681552      2.016417      2.002670
  C     -10.545559      1.538171      0.992257
  C     -10.424943      2.053552     -0.281776
  C      -9.453691      3.048593     -0.532300
  N      -8.613086      3.512459      0.384347
  C      -8.716667      2.992211      1.628844
  C      -0.630068     -0.063211      4.769298
  C      -0.927552     -0.236152      3.293182
  C      -2.027973     -1.262184      3.055336
  O      -2.681261     -1.004502      1.803915
  C      -3.776984     -0.222615      1.791646
  N      -4.198351      0.491022      2.878530
  C      -5.464300      1.049572      2.714376
  N      -6.215735      1.084864      1.654841
  C      -5.703548      0.525842      0.504210
  C      -6.393695      0.608968     -0.708767
  C      -5.820903      0.028465     -1.839653
  C      -4.585054     -0.625450     -1.706183
  N      -3.905315     -0.746206     -0.566291
  C      -4.456056     -0.163276      0.539850
  C      -6.023152     -0.316368      5.516699
  C      -5.677808     -1.599635      6.285333
  C      -6.504141     -2.795608      5.843359
  O      -6.160362     -3.148248      4.473249
  C      -6.957757     -2.740835      3.479450
  N      -8.100917     -2.125086      3.717626
  C      -8.849051     -1.762428      2.642399
  N      -8.585889     -1.970738      1.367430
  C      -7.399188     -2.604759      1.107569
  C      -7.011670     -2.880405     -0.225179
  C      -5.796480     -3.488100     -0.448825
  C      -4.969251     -3.810659      0.651669
  N      -5.301162     -3.590592      1.915930
  C      -6.504229     -3.005622      2.139688
  H      -2.616497      4.069779      2.316770
  H      -3.949546      2.927470      2.104313
  H      -4.083379      5.795278      3.202672
  H      -4.699406      5.222939      1.659268
  H      -6.326808      5.602739      3.779398
  H      -5.837779      3.926999      4.154731
  H      -8.988269      1.679605      5.175577
  H     -11.278474      0.770998      1.245899
  H     -11.067662      1.708620     -1.093068
  H      -9.362168      3.478730     -1.534606
  H       0.267300      0.579030      4.887054
  H      -0.361850     -1.042034      5.221815
  H      -0.015251     -0.522265      2.748987
  H      -1.256250      0.734044      2.884024
  H      -2.765252     -1.264473      3.869960
  H      -1.621271     -2.277857      2.957236
  H      -5.850499      1.539114      3.614089
  H      -7.356193      1.120415     -0.735957
  H      -6.314114      0.072279     -2.811328
  H      -4.122292     -1.087835     -2.585081
  H      -5.978044     -0.535564      4.442865
  H      -7.071279     -0.030741      5.735949
  H      -4.607459     -1.821132      6.139607
  H      -5.838481     -1.462418      7.367615
  H      -7.582234     -2.600446      5.909395
  H      -6.251376     -3.690485      6.426999
  H      -9.772045     -1.226123      2.880694
  H      -7.677913     -2.587599     -1.037218
  H      -5.451134     -3.702254     -1.460819
  H      -3.988567     -4.262818      0.478302
95
Coordinates from ORCA-job orca E -6422.380339196543
  N      -3.340405      3.180587      4.092430
  Mo     -3.467499      1.315310      4.805588
  N      -5.126663      0.793647      5.795344
  C      -5.420572      1.449332      7.064315
  C      -4.574021      2.707121      7.183049
  N      -3.205731      2.419462      6.682827
  C      -2.452407      3.647766      6.335551
  C      -3.012224      4.239925      5.052535
  C      -2.455000      1.533613      7.603624
  C      -1.318000      0.879939      6.841078
  N      -1.748463      0.529713      5.491331
  H      -2.258785      4.934323      4.631536
  H      -3.897520      4.865888      5.283245
  H      -1.408093      3.347814      6.178810
  H      -2.484564      4.376920      7.165787
  H      -0.981042     -0.016164      7.398579
  H      -0.434946      1.553258      6.798836
  H      -3.155446      0.765978      7.955630
  H      -2.089796      2.097581      8.480771
  H      -6.489268      1.735757      7.114044
  H      -5.244754      0.779335      7.930764
  H      -4.993950      3.492274      6.540398
  H      -4.537345      3.086963      8.219703
  C      -3.576588      3.730673      2.755389
  C      -4.547443      4.929193      2.710857
  C      -5.901032      4.679796      3.358740
  O      -6.825600      4.221229      2.333457
  C      -7.809704      3.393622      2.676295
  N      -7.938111      2.948701      3.914553
  C      -8.922655      2.038687      4.143240
  N      -9.781951      1.535122      3.283266
  C      -9.682678      2.017804      2.002775
  C     -10.546257      1.539482      0.992059
  C     -10.424124      2.053642     -0.282296
  C      -9.451914      3.047767     -0.532814
  N      -8.611784      3.511824      0.384185
  C      -8.716817      2.992670      1.629030
  C      -0.628929     -0.062586      4.769889
  C      -0.926281     -0.234860      3.293737
  C      -2.026883     -1.260441      3.055361
  O      -2.680125     -1.001681      1.804121
  C      -3.777218     -0.221675      1.792364
  N      -4.199345      0.491662      2.879147
  C      -5.465803      1.049023      2.714804
  N      -6.217470      1.083034      1.655389
  C      -5.705250      0.523366      0.505111
  C      -6.396242      0.604158     -0.707561
  C      -5.823176      0.023386     -1.838164
  C      -4.586098     -0.628197     -1.704806
  N      -3.905557     -0.746755     -0.565167
  C      -4.456769     -0.163906      0.540746
  C      -6.022696     -0.315494      5.515776
  C      -5.677984     -1.599255      6.283824
  C      -6.504240     -2.795124      5.841094
  O      -6.160345     -3.148177      4.471130
  C      -6.957181     -2.740051      3.477191
  N      -8.099394     -2.122552      3.715272
  C      -8.847509     -1.759912      2.640037
  N      -8.584939     -1.969358      1.365152
  C      -7.399169     -2.605156      1.105348
  C      -7.012678     -2.882550     -0.227324
  C      -5.798218     -3.491718     -0.451001
  C      -4.970776     -3.814055      0.649372
  N      -5.301869     -3.592579      1.913630
  C      -6.504277     -3.006282      2.137449
  H      -2.616232      4.071832      2.318239
  H      -3.948656      2.928916      2.105280
  H      -4.084284      5.796061      3.205521
  H      -4.699437      5.224815      1.661410
  H      -6.327889      5.602154      3.780915
  H      -5.838001      3.926660      4.155926
  H      -8.991622      1.681984      5.176183
  H     -11.280031      0.773157      1.245795
  H     -11.066273      1.708319     -1.093851
  H      -9.359131      3.476841     -1.535442
  H       0.268580      0.579338      4.888006
  H      -0.361081     -1.041634      5.222134
  H      -0.013954     -0.520910      2.749570
  H      -1.254779      0.735543      2.884869
  H      -2.764106     -1.263145      3.870020
  H      -1.620451     -2.276164      2.956496
  H      -5.851645      1.540322      3.613684
  H      -7.359544      1.114070     -0.734769
  H      -6.317000      0.065422     -2.809605
  H      -4.122963     -1.090506     -2.583547
  H      -5.977718     -0.534105      4.441805
  H      -7.070700     -0.029431      5.734989
  H      -4.607584     -1.820878      6.138502
  H      -5.839075     -1.462570      7.366104
  H      -7.582326     -2.599807      5.906850
  H      -6.251690     -3.690087      6.424664
  H      -9.768990     -1.220975      2.878108
  H      -7.679053     -2.589697     -1.039261
  H      -5.453652     -3.707160     -1.462969
  H      -3.990527     -4.267161      0.475921
95
Coordinates from ORCA-job orca E -6422.380339870988
  N      -3.340505      3.180978      4.092588
  Mo     -3.467432      1.315490      4.805241
  N      -5.126620      0.793447      5.794878
  C      -5.420594      1.448911      7.063985
  C      -4.574308      2.706848      7.182911
  N      -3.205886      2.419462      6.682821
  C      -2.452656      3.647923      6.335821
  C      -3.012391      4.240230      5.052827
  C      -2.455155      1.533698      7.603693
  C      -1.318137      0.879966      6.841225
  N      -1.748517      0.529780      5.491398
  H      -2.258965      4.934691      4.631905
  H      -3.897720      4.866096      5.283576
  H      -1.408291      3.348091      6.179186
  H      -2.485021      4.376920      7.166176
  H      -0.981307     -0.016211      7.398666
  H      -0.435013      1.553201      6.799037
  H      -3.155601      0.766110      7.955817
  H      -2.089949      2.097805      8.480748
  H      -6.489353      1.735069      7.113773
  H      -5.244559      0.778778      7.930280
  H      -4.994285      3.492009      6.540305
  H      -4.537793      3.086521      8.219629
  C      -3.576784      3.731253      2.755540
  C      -4.547556      4.929791      2.711301
  C      -5.901321      4.680207      3.358625
  O      -6.825488      4.221820      2.332952
  C      -7.809641      3.394216      2.675580
  N      -7.938026      2.949124      3.913772
  C      -8.922241      2.038706      4.142207
  N      -9.781065      1.534750      3.281979
  C      -9.681786      2.017581      2.001519
  C     -10.544604      1.538577      0.990457
  C     -10.422259      2.052746     -0.283885
  C      -9.450756      3.047649     -0.534000
  N      -8.611310      3.512319      0.383308
  C      -8.716389      2.993028      1.628103
  C      -0.629105     -0.063456      4.770564
  C      -0.925582     -0.235425      3.294224
  C      -2.026908     -1.260050      3.054880
  O      -2.679157     -0.999832      1.803365
  C      -3.776988     -0.220862      1.791832
  N      -4.199401      0.492052      2.878799
  C      -5.465927      1.049279      2.714454
  N      -6.217549      1.083094      1.654993
  C      -5.705205      0.523678      0.504670
  C      -6.396265      0.604245     -0.707989
  C      -5.823072      0.023662     -1.838601
  C      -4.585752     -0.627533     -1.705308
  N      -3.905092     -0.745802     -0.565727
  C      -4.456450     -0.163077      0.540200
  C      -6.022145     -0.316145      5.515528
  C      -5.676664     -1.599563      6.283836
  C      -6.502481     -2.796079      5.842012
  O      -6.159993     -3.149008      4.471663
  C      -6.957438     -2.740429      3.478403
  N      -8.099792     -2.123581      3.717423
  C      -8.848811     -1.761006      2.642792
  N      -8.587138     -1.970238      1.367685
  C      -7.401202     -2.605319      1.106900
  C      -7.015623     -2.882428     -0.226081
  C      -5.800822     -3.490622     -0.450767
  C      -4.972209     -3.812250      0.648903
  N      -5.302495     -3.591153      1.913468
  C      -6.505220     -3.005926      2.138278
  H      -2.616450      4.072409      2.318331
  H      -3.948990      2.929556      2.105455
  H      -4.084548      5.796271      3.206789
  H      -4.699144      5.226170      1.662008
  H      -6.328338      5.602517      3.780772
  H      -5.838559      3.926904      4.155679
  H      -8.991316      1.681916      5.175116
  H     -11.277849      0.771657      1.243873
  H     -11.063622      1.706711     -1.095766
  H      -9.357843      3.476740     -1.536606
  H       0.268912      0.577645      4.889290
  H      -0.362448     -1.042750      5.222979
  H      -0.013070     -0.522094      2.750690
  H      -1.252983      0.735269      2.885195
  H      -2.764568     -1.262417      3.869172
  H      -1.621431     -2.276123      2.955726
  H      -5.852097      1.540244      3.613374
  H      -7.359721      1.113846     -0.735215
  H      -6.316984      0.065472     -2.810006
  H      -4.122540     -1.089747     -2.584059
  H      -5.976935     -0.534898      4.441583
  H      -7.070356     -0.030645      5.734638
  H      -4.606196     -1.820728      6.138270
  H      -5.837522     -1.462606      7.366116
  H      -7.580625     -2.601554      5.909130
  H      -6.248463     -3.690850      6.425228
  H      -9.770435     -1.222619      2.881601
  H      -7.682973     -2.590026     -1.037388
  H      -5.456933     -3.705733     -1.463033
  H      -3.991590     -4.264321      0.474690
95
Coordinates from ORCA-job orca E -6422.380340168699
  N      -3.339882      3.180940      4.092519
  Mo     -3.466707      1.315179      4.804348
  N      -5.125732      0.793246      5.794474
  C      -5.419231      1.448772      7.063704
  C      -4.572719      2.706516      7.182484
  N      -3.204356      2.418798      6.682340
  C      -2.450858      3.647095      6.335384
  C      -3.010957      4.239890      5.052769
  C      -2.453776      1.532928      7.603203
  C      -1.317315      0.878537      6.840505
  N      -1.748083      0.528580      5.490702
  H      -2.257560      4.934176      4.631521
  H      -3.895981      4.865949      5.284170
  H      -1.406637      3.346958      6.178365
  H      -2.482797      4.375876      7.165950
  H      -0.980904     -0.017910      7.397752
  H      -0.433825      1.551265      6.798099
  H      -3.154433      0.765788      7.955853
  H      -2.088030      2.097217      8.479915
  H      -6.487953      1.735037      7.113709
  H      -5.243014      0.778505      7.929836
  H      -4.992530      3.491735      6.539859
  H      -4.536032      3.086133      8.219223
  C      -3.577152      3.731541      2.755686
  C      -4.548442      4.929648      2.712539
  C      -5.902213      4.678528      3.359200
  O      -6.825715      4.220691      2.332680
  C      -7.810619      3.393625      2.674500
  N      -7.939612      2.947822      3.912374
  C      -8.924501      2.037928      4.139925
  N      -9.783493      1.535197      3.279127
  C      -9.683764      2.019050      1.999104
  C     -10.546888      1.541582      0.987573
  C     -10.424146      2.056862     -0.286283
  C      -9.451996      3.051406     -0.535409
  N      -8.612213      3.514581      0.382335
  C      -8.717597      2.994095      1.626612
  C      -0.629247     -0.066742      4.770604
  C      -0.924022     -0.236835      3.293735
  C      -2.027302     -1.258674      3.051531
  O      -2.677790     -0.994093      1.799894
  C      -3.777865     -0.218305      1.790172
  N      -4.200199      0.493174      2.878131
  C      -5.467364      1.049376      2.715204
  N      -6.220138      1.082592      1.656537
  C      -5.708666      0.523838      0.505578
  C      -6.401345      0.603624     -0.706232
  C      -5.828729      0.024072     -1.837623
  C      -4.590300     -0.625424     -1.705999
  N      -3.908097     -0.742996     -0.567298
  C      -4.458960     -0.161285      0.539428
  C      -6.021847     -0.315817      5.515129
  C      -5.679257     -1.598425      6.286030
  C      -6.505325     -2.794803      5.844328
  O      -6.161252     -3.149305      4.474833
  C      -6.956910     -2.741046      3.480038
  N      -8.099978     -2.124669      3.716809
  C      -8.847151     -1.762685      2.640679
  N      -8.583304     -1.972716      1.366144
  C      -7.396574     -2.607292      1.107718
  C      -7.008667     -2.885108     -0.224431
  C      -5.792743     -3.491978     -0.446733
  C      -4.965354     -3.811461      0.654431
  N      -5.297972     -3.589987      1.918359
  C      -6.501894     -3.006387      2.140825
  H      -2.617172      4.073086      2.318053
  H      -3.949463      2.929755      2.105762
  H      -4.086135      5.795592      3.209635
  H      -4.699696      5.227648      1.663667
  H      -6.329937      5.600055      3.782341
  H      -5.839080      3.924395      4.155454
  H      -8.994044      1.680314      5.172520
  H     -11.280767      0.775041      1.240310
  H     -11.065706      1.711965     -1.098491
  H      -9.358828      3.481476     -1.537577
  H       0.270070      0.572221      4.890976
  H      -0.365330     -1.046982      5.222600
  H      -0.011240     -0.524856      2.751347
  H      -1.248695      0.734900      2.885024
  H      -2.765676     -1.260794      3.865188
  H      -1.624203     -2.275547      2.950778
  H      -5.853316      1.539580      3.614620
  H      -7.365554      1.111847     -0.732293
  H      -6.323914      0.065299     -2.808405
  H      -4.127542     -1.086812     -2.585422
  H      -5.974501     -0.536224      4.441638
  H      -7.070276     -0.029024      5.731587
  H      -4.608680     -1.820827      6.143185
  H      -5.842454     -1.459867      7.367761
  H      -7.583429     -2.599516      5.909970
  H      -6.252528     -3.689127      6.428761
  H      -9.769266     -1.224256      2.877528
  H      -7.675256     -2.594108     -1.036867
  H      -5.447127     -3.707555     -1.458317
  H      -3.983724     -4.262069      0.482166
95
Coordinates from ORCA-job orca E -6422.380339977066
  N      -3.340030      3.181273      4.092531
  Mo     -3.466707      1.315419      4.804148
  N      -5.126076      0.793735      5.793789
  C      -5.419773      1.449211      7.062982
  C      -4.573197      2.706876      7.181951
  N      -3.204714      2.418994      6.682226
  C      -2.451014      3.647185      6.335399
  C      -3.010998      4.240137      5.052808
  C      -2.454486      1.533091      7.603313
  C      -1.317969      0.878465      6.840928
  N      -1.748479      0.528376      5.491064
  H      -2.257513      4.934345      4.631585
  H      -3.895924      4.866314      5.284274
  H      -1.406825      3.346907      6.178430
  H      -2.482890      4.375925      7.166008
  H      -0.981784     -0.017969      7.398328
  H      -0.434380      1.551072      6.798650
  H      -3.155325      0.766106      7.955931
  H      -2.088819      2.097425      8.480034
  H      -6.488491      1.735523      7.112842
  H      -5.243715      0.778904      7.929120
  H      -4.992741      3.492111      6.539180
  H      -4.536795      3.086524      8.218690
  C      -3.577383      3.731952      2.755725
  C      -4.548726      4.929984      2.712743
  C      -5.902475      4.678727      3.359372
  O      -6.825733      4.220267      2.332922
  C      -7.810619      3.393239      2.674887
  N      -7.939744      2.947772      3.912872
  C      -8.924538      2.037803      4.140538
  N      -9.783320      1.534687      3.279751
  C      -9.683448      2.018177      1.999601
  C     -10.546498      1.540485      0.988109
  C     -10.423843      2.055666     -0.285799
  C      -9.451679      3.050156     -0.535080
  N      -8.611954      3.513514      0.382616
  C      -8.717385      2.993278      1.626995
  C      -0.629682     -0.067920      4.771697
  C      -0.923532     -0.237839      3.294638
  C      -2.027346     -1.258875      3.051524
  O      -2.676842     -0.993355      1.799556
  C      -3.777147     -0.217924      1.789664
  N      -4.199474      0.493784      2.877480
  C      -5.466704      1.049807      2.714493
  N      -6.219421      1.082933      1.655784
  C      -5.707950      0.523983      0.504934
  C      -6.400559      0.603677     -0.706922
  C      -5.827963      0.023881     -1.838201
  C      -4.589651     -0.625798     -1.706403
  N      -3.907515     -0.743293     -0.567649
  C      -4.458330     -0.161299      0.538956
  C      -6.021733     -0.315709      5.514503
  C      -5.678259     -1.598098      6.285328
  C      -6.503728     -2.795041      5.844127
  O      -6.160354     -3.149290      4.474401
  C      -6.956370     -2.740511      3.480098
  N      -8.099144     -2.123852      3.717595
  C      -8.846853     -1.761591      2.641924
  N      -8.583856     -1.971703      1.367220
  C      -7.397406     -2.606510      1.108066
  C      -7.010388     -2.884475     -0.224324
  C      -5.794693     -3.491493     -0.447388
  C      -4.966609     -3.810969      0.653260
  N      -5.298426     -3.589483      1.917382
  C      -6.502155     -3.005746      2.140606
  H      -2.617443      4.073605      2.318078
  H      -3.949663      2.930156      2.105818
  H      -4.086448      5.795833      3.210037
  H      -4.699966      5.228209      1.663933
  H      -6.330522      5.600258      3.782187
  H      -5.839114      3.924891      4.155885
  H      -8.994275      1.680565      5.173248
  H     -11.280336      0.773933      1.240949
  H     -11.065517      1.710759     -1.097915
  H      -9.358588      3.480172     -1.537278
  H       0.270082      0.570304      4.892643
  H      -0.366883     -1.048362      5.223918
  H      -0.010529     -0.526449      2.752932
  H      -1.247282      0.734115      2.885724
  H      -2.766210     -1.260682      3.864743
  H      -1.624940     -2.276020      2.950740
  H      -5.852576      1.540208      3.613814
  H      -7.364689      1.112057     -0.733119
  H      -6.323075      0.065045     -2.809024
  H      -4.126958     -1.087463     -2.585716
  H      -5.974500     -0.536032      4.440983
  H      -7.070269     -0.029471      5.731147
  H      -4.607600     -1.819903      6.142171
  H      -5.841200     -1.459544      7.367109
  H      -7.581941     -2.600656      5.910567
  H      -6.249749     -3.689165      6.428353
  H      -9.768657     -1.222897      2.879354
  H      -7.677507     -2.593509     -1.036321
  H      -5.449812     -3.707236     -1.459188
  H      -3.985133     -4.261647      0.480384
95
Coordinates from ORCA-job orca E -6422.380340543255
  N      -3.340105      3.181636      4.092529
  Mo     -3.466504      1.315663      4.803977
  N      -5.125982      0.793924      5.793319
  C      -5.420062      1.449432      7.062366
  C      -4.573464      2.707066      7.181517
  N      -3.204887      2.419093      6.682131
  C      -2.451027      3.647205      6.335433
  C      -3.010938      4.240355      5.052897
  C      -2.454940      1.533092      7.603327
  C      -1.318328      0.878387      6.841167
  N      -1.748508      0.528339      5.491178
  H      -2.257351      4.934501      4.631747
  H      -3.895749      4.866667      5.284453
  H      -1.406871      3.346815      6.178451
  H      -2.482798      4.375885      7.166105
  H      -0.982367     -0.018094      7.398633
  H      -0.434650      1.550894      6.799173
  H      -3.155899      0.766160      7.955807
  H      -2.089376      2.097355      8.480141
  H      -6.488789      1.735767      7.111974
  H      -5.244251      0.779181      7.928602
  H      -4.992827      3.492306      6.538642
  H      -4.537333      3.086770      8.218246
  C      -3.577523      3.732455      2.755798
  C      -4.548910      4.930467      2.712941
  C      -5.902671      4.679083      3.359496
  O      -6.825757      4.220355      2.333018
  C      -7.810634      3.393333      2.675032
  N      -7.939830      2.948044      3.913074
  C      -8.924510      2.037971      4.140820
  N      -9.783067      1.534499      3.280021
  C      -9.683199      2.017872      1.999828
  C     -10.546156      1.539968      0.988360
  C     -10.423696      2.055200     -0.285543
  C      -9.451742      3.049888     -0.534871
  N      -8.612028      3.513368      0.382775
  C      -8.717329      2.993150      1.627165
  C      -0.629678     -0.068564      4.772360
  C      -0.922841     -0.238277      3.295144
  C      -2.027064     -1.258701      3.051342
  O      -2.675961     -0.992463      1.799220
  C      -3.776595     -0.217511      1.789355
  N      -4.199008      0.494225      2.877135
  C      -5.466363      1.049989      2.714154
  N      -6.219132      1.082930      1.655478
  C      -5.707651      0.523897      0.504672
  C      -6.400329      0.603362     -0.707153
  C      -5.827800      0.023360     -1.838372
  C      -4.589520     -0.626348     -1.706501
  N      -3.907282     -0.743572     -0.567777
  C      -4.457966     -0.161284      0.538746
  C      -6.021241     -0.315818      5.513925
  C      -5.677661     -1.598049      6.284985
  C      -6.503197     -2.795049      5.844069
  O      -6.160071     -3.149343      4.474283
  C      -6.956467     -2.740761      3.480185
  N      -8.099293     -2.124297      3.718018
  C      -8.847224     -1.761893      2.642558
  N      -8.584386     -1.971592      1.367751
  C      -7.397931     -2.606241      1.108256
  C      -7.011047     -2.883775     -0.224282
  C      -5.795514     -3.490944     -0.447677
  C      -4.967378     -3.810981      0.652790
  N      -5.298961     -3.589718      1.916999
  C      -6.502560     -3.005793      2.140556
  H      -2.617628      4.074258      2.318167
  H      -3.949728      2.930689      2.105818
  H      -4.086646      5.796290      3.210293
  H      -4.700141      5.228788      1.664155
  H      -6.330926      5.600541      3.782254
  H      -5.839176      3.925312      4.156062
  H      -8.994275      1.680930      5.173593
  H     -11.279793      0.773222      1.241211
  H     -11.065439      1.710273     -1.097599
  H      -9.358828      3.479970     -1.537055
  H       0.270362      0.569180      4.893767
  H      -0.367619     -1.049165      5.224669
  H      -0.009690     -0.527329      2.753928
  H      -1.245915      0.733864      2.886141
  H      -2.766225     -1.260334      3.864291
  H      -1.625131     -2.276028      2.950474
  H      -5.852143      1.540459      3.613464
  H      -7.364487      1.111697     -0.733358
  H      -6.322946      0.064377     -2.809183
  H      -4.126921     -1.088250     -2.585741
  H      -5.973698     -0.536309      4.440456
  H      -7.069883     -0.029807      5.730339
  H      -4.607003     -1.819835      6.141824
  H      -5.840567     -1.459271      7.366744
  H      -7.581418     -2.600792      5.910697
  H      -6.249089     -3.689084      6.428384
  H      -9.769210     -1.223641      2.880304
  H      -7.678180     -2.592452     -1.036140
  H      -5.450781     -3.706449     -1.459577
  H      -3.986077     -4.261924      0.479641
