98
Coordinates from ORCA-job orca E -6652.276430956035
  N      -2.407235      3.252236      5.889948
  Mo     -2.668902      1.418142      5.083082
  N      -3.173405      0.380114      6.685714
  C      -2.203678      0.069266      7.718746
  C      -1.207800      1.209383      7.898610
  N      -0.575864      1.580259      6.630962
  C      -0.103499      2.959137      6.639984
  C      -1.081936      3.809732      5.794561
  C       0.433527      0.630776      6.170825
  C       0.111598      0.365895      4.686990
  N      -1.290406      0.059210      4.667310
  H      -0.752128      3.789390      4.750520
  H      -1.044772      4.849726      6.135980
  H       0.895539      3.034935      6.208737
  H      -0.066114      3.348390      7.661829
  H       0.730635     -0.442413      4.282772
  H       0.305535      1.278952      4.107584
  H       0.338900     -0.309299      6.718853
  H       1.449428      1.013329      6.300299
  H      -2.691412     -0.105257      8.686227
  H      -1.678245     -0.862664      7.447490
  H      -1.768118      2.074647      8.262491
  H      -0.451552      0.931760      8.645317
  C      -3.304953      4.084298      6.648592
  C      -3.634949      5.439212      5.956933
  O      -4.789723      5.334207      5.124228
  C      -4.629962      5.179204      3.791816
  O      -3.544908      5.275441      3.231829
  C      -5.914825      4.919573      3.121740
  N      -6.746118      4.077165      3.739609
  C      -7.913478      3.859977      3.144330
  N      -8.360992      4.387261      2.037108
  C      -7.548486      5.265163      1.396037
  C      -7.992780      5.878189      0.213774
  C      -7.177156      6.767094     -0.439666
  C      -5.903615      7.069489      0.060764
  C      -5.444340      6.484750      1.214371
  C      -6.252990      5.568061      1.906666
  C      -1.613876     -1.326708      4.483880
  C      -1.982344     -1.608896      2.999854
  O      -2.344185     -0.409134      2.323098
  C      -3.367406      0.331533      2.853293
  O      -4.034545     -0.124666      3.816356
  C      -3.894557      1.297755      1.878319
  N      -5.168922      1.645341      2.101815
  C      -5.731815      2.522968      1.280895
  N      -5.182125      3.111950      0.259285
  C      -3.896412      2.778620     -0.019276
  C      -3.280093      3.396343     -1.121685
  C      -1.993305      3.071886     -1.461250
  C      -1.288406      2.122403     -0.712447
  C      -1.864738      1.509120      0.371903
  C      -3.184372      1.816991      0.759142
  C      -4.350632     -0.436160      6.837303
  C      -5.341897      0.064006      7.908976
  O      -5.828421      1.370047      7.624747
  C      -6.794506      1.491464      6.695105
  O      -7.208005      0.546123      6.031285
  C      -7.309861      2.865281      6.654123
  N      -6.467516      3.797966      7.097715
  C      -6.927713      5.044366      7.146095
  N      -8.110004      5.471964      6.802379
  C      -8.996043      4.549524      6.360035
  C     -10.293673      4.958907      6.005077
  C     -11.216894      4.030002      5.599554
  C     -10.880140      2.670563      5.536436
  C      -9.618057      2.242575      5.865689
  C      -8.643497      3.170177      6.275391
  H      -2.864634      4.336156      7.626867
  H      -4.255548      3.570868      6.815626
  H      -2.800399      5.788813      5.339194
  H      -3.887667      6.194706      6.702575
  H      -8.562346      3.144863      3.636378
  H      -8.977015      5.628943     -0.148397
  H      -7.515724      7.241806     -1.347072
  H      -5.277017      7.770966     -0.467450
  H      -4.458779      6.706999      1.595215
  H      -2.480195     -1.577825      5.106879
  H      -0.774241     -1.976288      4.758780
  H      -2.809157     -2.324784      2.937922
  H      -1.126683     -1.976213      2.430646
  H      -6.758220      2.750527      1.492200
  H      -3.858395      4.115602     -1.679158
  H      -1.521473      3.542704     -2.309329
  H      -0.277058      1.871054     -0.990986
  H      -1.303252      0.777943      0.927582
  H      -4.891599     -0.465076      5.887238
  H      -4.084642     -1.467208      7.120839
  H      -6.184622     -0.633695      7.955925
  H      -4.872409      0.159278      8.889167
  H      -6.235085      5.785323      7.524262
  H     -10.530233      6.008349      6.075364
  H     -12.215015      4.340228      5.333581
  H     -11.622603      1.952216      5.225753
  H      -9.355350      1.197008      5.809384
  N      -2.466932      2.263566      3.138509
  H      -1.735834      2.033753      2.456338
  H      -3.084075      2.970384      2.723515
98
Coordinates from ORCA-job orca E -6652.311164200019
  N      -2.406451      3.260472      5.980284
  Mo     -2.634324      1.434425      5.151102
  N      -3.147455      0.359548      6.732374
  C      -2.175767      0.045542      7.769938
  C      -1.194996      1.197692      7.978713
  N      -0.551882      1.601115      6.721306
  C      -0.100231      2.989944      6.752224
  C      -1.084211      3.835921      5.905048
  C       0.476551      0.671342      6.252728
  C       0.167851      0.428801      4.762113
  N      -1.232996      0.098148      4.721181
  H      -0.741153      3.831320      4.860623
  H      -1.066100      4.875779      6.257443
  H       0.904624      3.084634      6.330359
  H      -0.076460      3.367410      7.782301
  H       0.802286     -0.365453      4.346633
  H       0.356147      1.357012      4.199966
  H       0.390909     -0.281828      6.785130
  H       1.489654      1.067517      6.399403
  H      -2.670319     -0.152370      8.732673
  H      -1.632947     -0.877057      7.488635
  H      -1.770956      2.051344      8.351852
  H      -0.440115      0.917709      8.731264
  C      -3.338205      4.065117      6.736316
  C      -3.674110      5.425738      6.060040
  O      -4.809097      5.338353      5.188153
  C      -4.600005      5.212985      3.859412
  O      -3.496925      5.302587      3.335615
  C      -5.868829      4.976905      3.130172
  N      -6.729447      4.137206      3.707799
  C      -7.884114      3.924281      3.063013
  N      -8.285713      4.464905      1.934848
  C      -7.435347      5.341273      1.332968
  C      -7.825731      5.959248      0.128429
  C      -6.974711      6.841997     -0.494601
  C      -5.715544      7.136883      0.059771
  C      -5.307563      6.552452      1.236409
  C      -6.153826      5.636178      1.900413
  C      -1.542752     -1.292096      4.511910
  C      -1.909351     -1.585467      3.029234
  O      -2.301677     -0.404253      2.326803
  C      -3.333900      0.324898      2.851691
  O      -3.969715     -0.108690      3.846724
  C      -3.926608      1.224155      1.818360
  N      -5.209119      1.493420      2.099262
  C      -5.890349      2.295217      1.277867
  N      -5.448228      2.882436      0.196690
  C      -4.156232      2.623556     -0.150237
  C      -3.663952      3.244117     -1.316114
  C      -2.379481      2.999911     -1.741243
  C      -1.554128      2.128015     -1.012618
  C      -2.007559      1.515177      0.137081
  C      -3.320607      1.743318      0.615262
  C      -4.329262     -0.469045      6.841369
  C      -5.347495     -0.010092      7.904986
  O      -5.839997      1.308808      7.659086
  C      -6.782620      1.466619      6.705228
  O      -7.168804      0.553154      5.985098
  C      -7.303020      2.852355      6.699368
  N      -6.488169      3.772464      7.217576
  C      -6.953313      5.025324      7.292575
  N      -8.127353      5.466867      6.907245
  C      -8.986379      4.551477      6.386404
  C     -10.271011      4.969499      5.979255
  C     -11.169927      4.051088      5.488673
  C     -10.820721      2.691516      5.388878
  C      -9.570774      2.254386      5.767153
  C      -8.620867      3.171678      6.266399
  H      -2.922924      4.310036      7.731095
  H      -4.284116      3.529858      6.877880
  H      -2.825106      5.795683      5.472397
  H      -3.956285      6.164538      6.817269
  H      -8.560333      3.208331      3.532221
  H      -8.800637      5.715053     -0.276974
  H      -7.273454      7.319053     -1.421613
  H      -5.059250      7.836268     -0.446408
  H      -4.333029      6.775578      1.653379
  H      -2.407577     -1.561353      5.130820
  H      -0.691692     -1.930956      4.787848
  H      -2.724782     -2.318925      2.978706
  H      -1.047170     -1.944757      2.459817
  H      -6.925629      2.461225      1.552004
  H      -4.339790      3.904650     -1.851730
  H      -2.002413      3.474037     -2.640963
  H      -0.543605      1.937000     -1.357213
  H      -1.350507      0.845935      0.675110
  H      -4.850147     -0.473818      5.878397
  H      -4.063137     -1.509573      7.100250
  H      -6.185983     -0.718520      7.908173
  H      -4.900972      0.054839      8.901641
  H      -6.273553      5.755651      7.730500
  H     -10.518257      6.020177      6.077510
  H     -12.159859      4.370228      5.181567
  H     -11.545257      1.979494      5.009176
  H      -9.298246      1.209085      5.681630
  N      -2.378048      2.347259      3.269778
  H      -1.627121      2.149947      2.605344
  H      -2.979581      3.067099      2.873776
98
Coordinates from ORCA-job orca E -6652.330320057641
  N      -2.334634      3.267158      5.985131
  Mo     -2.584286      1.451903      5.155632
  N      -3.141735      0.378444      6.737800
  C      -2.166905      0.042799      7.775029
  C      -1.158975      1.171236      7.992725
  N      -0.495294      1.572829      6.739886
  C      -0.029767      2.963492      6.769913
  C      -1.001671      3.824563      5.913860
  C       0.517170      0.625110      6.257468
  C       0.203555      0.407406      4.762163
  N      -1.205778      0.092411      4.703421
  H      -0.654287      3.815418      4.865598
  H      -0.972583      4.868372      6.264925
  H       0.982049      3.043364      6.351872
  H      -0.002559      3.339722      7.804401
  H       0.825798     -0.393817      4.333042
  H       0.414580      1.342213      4.213292
  H       0.414151     -0.335034      6.781313
  H       1.541026      1.003401      6.413028
  H      -2.667204     -0.147482      8.740482
  H      -1.642664     -0.895003      7.494134
  H      -1.717064      2.039560      8.366496
  H      -0.412709      0.872587      8.752858
  C      -3.286607      4.058318      6.739441
  C      -3.650639      5.413980      6.084534
  O      -4.793831      5.317489      5.210199
  C      -4.598476      5.209913      3.879856
  O      -3.509951      5.290407      3.327160
  C      -5.894733      4.983536      3.168171
  N      -6.751716      4.158725      3.764984
  C      -7.928822      3.940945      3.135586
  N      -8.347557      4.481266      2.004366
  C      -7.488465      5.340485      1.383322
  C      -7.886238      5.946952      0.169116
  C      -7.028632      6.807264     -0.483214
  C      -5.752281      7.094030      0.052777
  C      -5.336804      6.524906      1.239038
  C      -6.190935      5.629079      1.931397
  C      -1.550113     -1.292372      4.472305
  C      -1.930866     -1.576524      2.992092
  O      -2.319765     -0.395158      2.269980
  C      -3.337989      0.348195      2.795636
  O      -3.948921     -0.037452      3.826104
  C      -3.930458      1.254219      1.754837
  N      -5.197914      1.570127      2.045050
  C      -5.856432      2.400231      1.213942
  N      -5.390339      2.977989      0.123858
  C      -4.102559      2.663325     -0.218340
  C      -3.565869      3.269219     -1.379244
  C      -2.282329      2.971878     -1.793434
  C      -1.499399      2.060906     -1.055540
  C      -1.994602      1.465097      0.091791
  C      -3.305589      1.748255      0.551360
  C      -4.351257     -0.426959      6.846219
  C      -5.356140      0.029144      7.920853
  O      -5.862491      1.357131      7.706314
  C      -6.837383      1.494084      6.775632
  O      -7.236751      0.568629      6.082022
  C      -7.375844      2.888355      6.746028
  N      -6.571404      3.840566      7.220226
  C      -7.046240      5.101616      7.240488
  N      -8.234491      5.519382      6.842358
  C      -9.084738      4.563033      6.366894
  C     -10.378358      4.948156      5.939843
  C     -11.269332      3.997854      5.483584
  C     -10.901964      2.634659      5.437490
  C      -9.643052      2.226946      5.835180
  C      -8.701709      3.178421      6.303180
  H      -2.880976      4.297446      7.744129
  H      -4.226284      3.504991      6.876321
  H      -2.806232      5.813843      5.507560
  H      -3.955662      6.132664      6.858411
  H      -8.606845      3.236477      3.630205
  H      -8.874719      5.707135     -0.222685
  H      -7.334067      7.273541     -1.421156
  H      -5.088518      7.778355     -0.477373
  H      -4.349324      6.745250      1.640553
  H      -2.415915     -1.555483      5.094255
  H      -0.706318     -1.948608      4.744109
  H      -2.756943     -2.303292      2.950464
  H      -1.074732     -1.952788      2.418950
  H      -6.890867      2.621194      1.498950
  H      -4.208354      3.967306     -1.918780
  H      -1.872325      3.437157     -2.691239
  H      -0.487078      1.827094     -1.388841
  H      -1.370414      0.765335      0.644653
  H      -4.875959     -0.423336      5.884200
  H      -4.097253     -1.476177      7.097487
  H      -6.198222     -0.679722      7.927757
  H      -4.895060      0.077141      8.915737
  H      -6.357542      5.860557      7.631363
  H     -10.639078      6.005434      5.993144
  H     -12.267550      4.295962      5.159417
  H     -11.620538      1.895346      5.081219
  H      -9.355847      1.178568      5.787986
  N      -2.274073      2.372804      3.303058
  H      -1.524990      2.157736      2.643121
  H      -2.847885      3.119175      2.912514
98
Coordinates from ORCA-job orca E -6652.339476192321
  N      -2.360582      3.259073      5.985391
  Mo     -2.563111      1.449928      5.154230
  N      -3.144838      0.363412      6.734830
  C      -2.168654      0.033183      7.777633
  C      -1.173897      1.169934      8.014353
  N      -0.491675      1.593224      6.776585
  C      -0.061459      2.998441      6.811327
  C      -1.038601      3.842558      5.937405
  C       0.536697      0.662764      6.289868
  C       0.243344      0.457230      4.787083
  N      -1.159509      0.114624      4.695912
  H      -0.676020      3.841027      4.893071
  H      -1.038768      4.889070      6.287487
  H       0.956739      3.097682      6.409772
  H      -0.055836      3.371470      7.848399
  H       0.882712     -0.330441      4.354710
  H       0.451711      1.401387      4.252171
  H       0.440524     -0.304048      6.804885
  H       1.554206      1.054146      6.463994
  H      -2.675271     -0.164868      8.739880
  H      -1.633724     -0.901453      7.501254
  H      -1.744606      2.032878      8.383862
  H      -0.436728      0.876278      8.787165
  C      -3.363179      4.005317      6.721977
  C      -3.761739      5.348010      6.078257
  O      -4.888743      5.226210      5.176162
  C      -4.667001      5.137548      3.851246
  O      -3.574674      5.221245      3.308969
  C      -5.967251      4.947949      3.112060
  N      -6.850417      4.136616      3.682016
  C      -8.023436      3.944043      3.026444
  N      -8.412741      4.506759      1.892916
  C      -7.519988      5.351448      1.299385
  C      -7.880046      5.971515      0.077573
  C      -6.991570      6.813659     -0.556630
  C      -5.718737      7.072462      0.007329
  C      -5.340102      6.493560      1.202088
  C      -6.227024      5.610879      1.874577
  C      -1.490262     -1.274318      4.447966
  C      -1.860324     -1.566301      2.968738
  O      -2.276374     -0.402025      2.218871
  C      -3.311510      0.325143      2.725128
  O      -3.892721     -0.029623      3.783882
  C      -3.932203      1.215406      1.690132
  N      -5.196850      1.521712      1.993356
  C      -5.868217      2.341945      1.156826
  N      -5.413711      2.921512      0.056738
  C      -4.121250      2.614463     -0.284476
  C      -3.583007      3.224016     -1.444235
  C      -2.293461      2.937232     -1.854787
  C      -1.504003      2.032897     -1.112507
  C      -1.999590      1.434811      0.035955
  C      -3.315035      1.709263      0.486870
  C      -4.356646     -0.444297      6.828885
  C      -5.350133     -0.024472      7.921200
  O      -5.858091      1.319037      7.778903
  C      -6.830743      1.502127      6.853176
  O      -7.220202      0.627016      6.095928
  C      -7.366385      2.905250      6.900309
  N      -6.581476      3.818158      7.466185
  C      -7.049928      5.083430      7.539847
  N      -8.219306      5.536812      7.117362
  C      -9.049731      4.612774      6.547169
  C     -10.318919      5.035154      6.080239
  C     -11.190824      4.124732      5.515800
  C     -10.826731      2.763310      5.397551
  C      -9.591043      2.319794      5.832460
  C      -8.670489      3.231475      6.414138
  H      -2.991496      4.245066      7.740800
  H      -4.283942      3.412770      6.836596
  H      -2.917774      5.789954      5.530736
  H      -4.113660      6.041101      6.855944
  H      -8.723811      3.249753      3.505700
  H      -8.866360      5.752237     -0.335651
  H      -7.268183      7.287590     -1.501477
  H      -5.029170      7.744810     -0.508263
  H      -4.356561      6.697983      1.622760
  H      -2.351954     -1.555494      5.068538
  H      -0.637197     -1.918841      4.724957
  H      -2.670075     -2.312599      2.927937
  H      -0.993370     -1.931625      2.403504
  H      -6.904536      2.559050      1.447892
  H      -4.229415      3.920238     -1.984451
  H      -1.883698      3.407242     -2.752180
  H      -0.486680      1.806855     -1.441363
  H      -1.373316      0.742170      0.596613
  H      -4.878175     -0.421450      5.864580
  H      -4.102535     -1.500807      7.054061
  H      -6.193068     -0.732872      7.909091
  H      -4.880709     -0.018822      8.914521
  H      -6.371931      5.811130      8.002344
  H     -10.575955      6.090913      6.187383
  H     -12.169680      4.453892      5.159042
  H     -11.528936      2.054295      4.953196
  H      -9.305541      1.274679      5.727195
  N      -2.225295      2.375811      3.324403
  H      -1.469302      2.164063      2.670907
  H      -2.793856      3.127761      2.934842
98
Coordinates from ORCA-job orca E -6652.346409106867
  N      -2.280839      3.267781      6.003762
  Mo     -2.510134      1.475173      5.175463
  N      -3.128333      0.399452      6.761949
  C      -2.151166      0.053719      7.797241
  C      -1.132005      1.166366      8.029831
  N      -0.437522      1.578515      6.795582
  C       0.007366      2.978718      6.822872
  C      -0.957680      3.835083      5.950131
  C       0.565029      0.630946      6.293218
  C       0.265889      0.440577      4.790052
  N      -1.138225      0.119853      4.691531
  H      -0.602582      3.828758      4.904028
  H      -0.945462      4.882380      6.299518
  H       1.027322      3.060673      6.421519
  H       0.021079      3.350271      7.859935
  H       0.889605     -0.356127      4.350677
  H       0.493810      1.382894      4.260939
  H       0.450061     -0.335180      6.805255
  H       1.590226      1.000636      6.468165
  H      -2.654800     -0.132277      8.763664
  H      -1.637589     -0.893460      7.523137
  H      -1.679730      2.044540      8.398243
  H      -0.403669      0.857577      8.805064
  C      -3.281485      3.999277      6.754523
  C      -3.687785      5.346537      6.142550
  O      -4.829539      5.237194      5.254173
  C      -4.619459      5.166570      3.930822
  O      -3.534270      5.225494      3.374387
  C      -5.939051      5.012266      3.204954
  N      -6.836937      4.231657      3.787785
  C      -8.018373      4.060772      3.140338
  N      -8.400348      4.622131      2.004425
  C      -7.487460      5.434932      1.398151
  C      -7.836279      6.045615      0.167614
  C      -6.929756      6.851726     -0.484721
  C      -5.648036      7.086133      0.070392
  C      -5.280738      6.518228      1.272785
  C      -6.187133      5.669397      1.962315
  C      -1.507811     -1.259164      4.442277
  C      -1.902717     -1.553945      2.974221
  O      -2.318476     -0.399033      2.200582
  C      -3.335727      0.350237      2.699726
  O      -3.871760      0.055943      3.801302
  C      -3.976236      1.235558      1.682256
  N      -5.221868      1.576481      2.028336
  C      -5.900266      2.397228      1.199649
  N      -5.471991      2.951892      0.074763
  C      -4.196737      2.613171     -0.300855
  C      -3.678788      3.200146     -1.480540
  C      -2.407378      2.885404     -1.924820
  C      -1.614269      1.974241     -1.196742
  C      -2.088178      1.397283     -0.027982
  C      -3.384906      1.701676      0.455908
  C      -4.353435     -0.384518      6.860723
  C      -5.339278      0.048990      7.946688
  O      -5.861287      1.389175      7.781775
  C      -6.852749      1.504412      6.864974
  O      -7.248265      0.580820      6.174522
  C      -7.416353      2.902145      6.833044
  N      -6.644953      3.868321      7.317866
  C      -7.136920      5.127964      7.289864
  N      -8.316365      5.526590      6.843502
  C      -9.132486      4.543563      6.357287
  C     -10.410314      4.907397      5.866567
  C     -11.269114      3.943388      5.378340
  C     -10.881692      2.583697      5.363663
  C      -9.637149      2.195921      5.824432
  C      -8.729750      3.164681      6.330347
  H      -2.902499      4.220929      7.774469
  H      -4.195224      3.398552      6.877717
  H      -2.851307      5.804680      5.596756
  H      -4.035555      6.021466      6.935771
  H      -8.731144      3.392559      3.633357
  H      -8.829268      5.844758     -0.237564
  H      -7.197470      7.315563     -1.436369
  H      -4.943557      7.730977     -0.458744
  H      -4.291614      6.707230      1.684881
  H      -2.362357     -1.523474      5.080318
  H      -0.664513     -1.920446      4.711033
  H      -2.721139     -2.290991      2.951615
  H      -1.048823     -1.939423      2.403220
  H      -6.920453      2.643052      1.519588
  H      -4.325257      3.905443     -2.007873
  H      -2.015175      3.339868     -2.837210
  H      -0.611507      1.725895     -1.551417
  H      -1.461239      0.701113      0.523175
  H      -4.868953     -0.368980      5.892462
  H      -4.110137     -1.442370      7.094442
  H      -6.180892     -0.660342      7.951498
  H      -4.866881      0.070104      8.938250
  H      -6.469009      5.901895      7.681956
  H     -10.683493      5.963686      5.892111
  H     -12.253435      4.228829      5.001586
  H     -11.572141      1.831199      4.977594
  H      -9.334315      1.151740      5.796433
  N      -2.146179      2.386712      3.359703
  H      -1.404112      2.149637      2.699880
  H      -2.688477      3.163684      2.980820
98
Coordinates from ORCA-job orca E -6652.351706062140
  N      -2.294922      3.264144      5.992333
  Mo     -2.485399      1.485188      5.157156
  N      -3.147883      0.400566      6.727060
  C      -2.185195      0.048487      7.768466
  C      -1.177747      1.162414      8.029853
  N      -0.457290      1.591667      6.818406
  C      -0.031932      2.996682      6.856220
  C      -0.982549      3.847133      5.967781
  C       0.554035      0.656366      6.320099
  C       0.290646      0.479704      4.811118
  N      -1.102958      0.149908      4.674495
  H      -0.609449      3.848615      4.928681
  H      -0.989235      4.892888      6.321709
  H       0.996845      3.088286      6.480417
  H      -0.043697      3.362318      7.894921
  H       0.930425     -0.308379      4.379080
  H       0.525498      1.427265      4.295286
  H       0.432237     -0.314163      6.821484
  H       1.573471      1.027801      6.520379
  H      -2.699392     -0.148555      8.727313
  H      -1.664261     -0.895152      7.496119
  H      -1.733821      2.036287      8.395324
  H      -0.466733      0.849924      8.819410
  C      -3.325350      3.959226      6.735153
  C      -3.757432      5.303563      6.139688
  O      -4.886282      5.176402      5.237367
  C      -4.658637      5.131059      3.918178
  O      -3.568582      5.208049      3.375312
  C      -5.971461      4.969899      3.178437
  N      -6.872393      4.189913      3.755618
  C      -8.043643      4.008676      3.094881
  N      -8.411091      4.558502      1.950420
  C      -7.492937      5.369700      1.349050
  C      -7.825431      5.965612      0.106945
  C      -6.912629      6.767224     -0.540977
  C      -5.641294      7.013837      0.031637
  C      -5.291350      6.461208      1.245310
  C      -6.203745      5.616269      1.928484
  C      -1.469131     -1.226484      4.414788
  C      -1.844963     -1.526274      2.946735
  O      -2.268308     -0.387351      2.152538
  C      -3.300150      0.354365      2.624583
  O      -3.806347      0.104557      3.754616
  C      -3.946339      1.225382      1.614491
  N      -5.194224      1.578016      1.960059
  C      -5.866081      2.385693      1.118199
  N      -5.435772      2.927252     -0.012944
  C      -4.158306      2.589722     -0.380437
  C      -3.633840      3.170824     -1.559528
  C      -2.358857      2.859128     -1.993106
  C      -1.567721      1.957088     -1.254982
  C      -2.047235      1.385127     -0.086265
  C      -3.348511      1.685867      0.387103
  C      -4.374508     -0.377540      6.801198
  C      -5.350038      0.018353      7.907699
  O      -5.870369      1.369015      7.805787
  C      -6.877842      1.523594      6.912341
  O      -7.289007      0.632776      6.189310
  C      -7.438275      2.924517      6.952957
  N      -6.666069      3.858279      7.494493
  C      -7.148602      5.121781      7.521935
  N      -8.319160      5.549408      7.086175
  C      -9.137380      4.598508      6.543224
  C     -10.404961      5.000523      6.056897
  C     -11.264045      4.073871      5.504410
  C     -10.885887      2.714815      5.419266
  C      -9.651929      2.291310      5.874652
  C      -8.744487      3.221021      6.447581
  H      -2.968111      4.172443      7.765158
  H      -4.220966      3.330221      6.844011
  H      -2.928693      5.797349      5.614452
  H      -4.136702      5.953757      6.938400
  H      -8.757434      3.338700      3.582833
  H      -8.810795      5.755084     -0.310383
  H      -7.166755      7.217706     -1.502085
  H      -4.931603      7.655408     -0.493358
  H      -4.310734      6.661183      1.672017
  H      -2.323860     -1.496990      5.050080
  H      -0.625773     -1.885465      4.690035
  H      -2.652020     -2.275006      2.917093
  H      -0.980701     -1.904818      2.387379
  H      -6.888189      2.632313      1.425369
  H      -4.276717      3.871682     -2.095500
  H      -1.962755      3.310516     -2.904732
  H      -0.561900      1.711103     -1.600920
  H      -1.421135      0.696777      0.474385
  H      -4.886273     -0.335903      5.831365
  H      -4.134142     -1.443448      7.001854
  H      -6.195451     -0.685498      7.897737
  H      -4.868376     -0.002919      8.894519
  H      -6.479168      5.871538      7.955779
  H     -10.668348      6.056101      6.135523
  H     -12.239259      4.388822      5.129275
  H     -11.574879      1.991183      4.980551
  H      -9.357270      1.248502      5.790161
  N      -2.082612      2.399918      3.363021
  H      -1.341161      2.153799      2.707319
  H      -2.607650      3.192271      2.989675
98
Coordinates from ORCA-job orca E -6652.355064355567
  N      -2.285163      3.258996      5.991600
  Mo     -2.453035      1.479751      5.175545
  N      -3.123027      0.402897      6.751118
  C      -2.156566      0.061352      7.790371
  C      -1.156788      1.182320      8.047264
  N      -0.435242      1.611736      6.836478
  C      -0.025540      3.022501      6.859467
  C      -0.979782      3.857837      5.964361
  C       0.575778      0.680644      6.335083
  C       0.318477      0.497587      4.826379
  N      -1.070343      0.160185      4.684008
  H      -0.607906      3.853840      4.925146
  H      -0.997458      4.906102      6.310055
  H       1.004424      3.118848      6.488057
  H      -0.041881      3.395339      7.895418
  H       0.966825     -0.287452      4.401400
  H       0.549882      1.443726      4.306452
  H       0.457116     -0.288233      6.840268
  H       1.593968      1.054861      6.534747
  H      -2.662884     -0.136906      8.753368
  H      -1.629302     -0.880381      7.522623
  H      -1.715613      2.055374      8.409760
  H      -0.446897      0.877053      8.840745
  C      -3.323507      3.934385      6.741317
  C      -3.769228      5.278058      6.151588
  O      -4.898622      5.147006      5.250625
  C      -4.672312      5.107575      3.928876
  O      -3.578514      5.172926      3.391361
  C      -5.989237      5.019384      3.184749
  N      -6.930128      4.281127      3.756395
  C      -8.108570      4.167935      3.096583
  N      -8.447683      4.747530      1.959645
  C      -7.490420      5.515644      1.361932
  C      -7.794415      6.137733      0.125991
  C      -6.842878      6.896042     -0.517951
  C      -5.560565      7.073167      0.053921
  C      -5.237144      6.493541      1.262285
  C      -6.189177      5.689941      1.940582
  C      -1.436356     -1.219101      4.437437
  C      -1.824829     -1.536254      2.976408
  O      -2.273908     -0.420159      2.166059
  C      -3.312318      0.316809      2.630510
  O      -3.762949      0.121699      3.799182
  C      -3.984585      1.172292      1.646041
  N      -5.220560      1.541902      2.037601
  C      -5.915998      2.342374      1.215723
  N      -5.525412      2.873523      0.065019
  C      -4.261555      2.535706     -0.345244
  C      -3.777577      3.115951     -1.541137
  C      -2.516091      2.808444     -2.014780
  C      -1.698643      1.912019     -1.300816
  C      -2.138619      1.339394     -0.116780
  C      -3.425211      1.633706      0.397834
  C      -4.344242     -0.379948      6.823514
  C      -5.322804      0.003595      7.930687
  O      -5.860364      1.348034      7.818920
  C      -6.871760      1.481797      6.926567
  O      -7.272002      0.578315      6.212369
  C      -7.438126      2.880106      6.939483
  N      -6.681092      3.821687      7.489677
  C      -7.164071      5.085563      7.481750
  N      -8.318965      5.504115      7.003241
  C      -9.122003      4.546644      6.450231
  C     -10.372311      4.944362      5.918196
  C     -11.214096      4.011567      5.351192
  C     -10.835161      2.651319      5.298632
  C      -9.618402      2.232387      5.800130
  C      -8.728083      3.167958      6.388722
  H      -2.966280      4.146415      7.772079
  H      -4.208097      3.290796      6.856162
  H      -2.947384      5.785467      5.628942
  H      -4.151640      5.919920      6.954816
  H      -8.856140      3.531471      3.579764
  H      -8.789948      5.980785     -0.290220
  H      -7.074668      7.365373     -1.475395
  H      -4.820099      7.681536     -0.467559
  H      -4.247737      6.641545      1.688978
  H      -2.278093     -1.490441      5.089220
  H      -0.586909     -1.873625      4.706233
  H      -2.619085     -2.299122      2.963856
  H      -0.961516     -1.910297      2.412539
  H      -6.927073      2.593120      1.554039
  H      -4.438280      3.814754     -2.057679
  H      -2.151365      3.260358     -2.938971
  H      -0.703328      1.669726     -1.677798
  H      -1.490868      0.655696      0.425275
  H      -4.852632     -0.342575      5.851538
  H      -4.098126     -1.445921      7.020729
  H      -6.159934     -0.709397      7.926529
  H      -4.841463     -0.007315      8.917596
  H      -6.511228      5.843386      7.926856
  H     -10.634961      6.001350      5.972824
  H     -12.175331      4.322314      4.939043
  H     -11.509638      1.922267      4.847087
  H      -9.323759      1.188063      5.738829
  N      -2.050289      2.382650      3.381748
  H      -1.326948      2.118197      2.713509
  H      -2.565074      3.185729      3.018857
98
Coordinates from ORCA-job orca E -6652.357874466257
  N      -2.271923      3.267904      5.997107
  Mo     -2.436713      1.487887      5.178182
  N      -3.118034      0.411807      6.757265
  C      -2.150581      0.067480      7.803506
  C      -1.145122      1.185262      8.074721
  N      -0.410364      1.621276      6.870921
  C      -0.009339      3.037937      6.891599
  C      -0.959638      3.875634      5.989579
  C       0.592767      0.687132      6.358144
  C       0.341852      0.507255      4.843140
  N      -1.052304      0.176347      4.680242
  H      -0.578993      3.875772      4.953892
  H      -0.983943      4.922174      6.338938
  H       1.024248      3.137661      6.531699
  H      -0.034377      3.409019      7.927850
  H       0.994233     -0.277714      4.424505
  H       0.581472      1.452765      4.325797
  H       0.467212     -0.282617      6.859685
  H       1.613421      1.051622      6.560442
  H      -2.655271     -0.136365      8.766243
  H      -1.623075     -0.874347      7.535730
  H      -1.700817      2.058749      8.439953
  H      -0.444480      0.872235      8.873257
  C      -3.307298      3.938709      6.763170
  C      -3.750987      5.289022      6.182186
  O      -4.883463      5.164264      5.287053
  C      -4.662829      5.132292      3.960533
  O      -3.565225      5.190526      3.428065
  C      -5.978029      5.065028      3.217781
  N      -6.935277      4.350615      3.798135
  C      -8.113559      4.254498      3.139772
  N      -8.439561      4.826717      1.996586
  C      -7.469434      5.570471      1.388309
  C      -7.761738      6.183117      0.145938
  C      -6.796013      6.917108     -0.505566
  C      -5.512510      7.079244      0.065660
  C      -5.199959      6.506853      1.280458
  C      -6.165371      5.727278      1.966404
  C      -1.418321     -1.208789      4.430975
  C      -1.815797     -1.531936      2.969866
  O      -2.288217     -0.436194      2.147852
  C      -3.338485      0.296807      2.597671
  O      -3.745970      0.152429      3.795151
  C      -4.016999      1.143936      1.635993
  N      -5.243074      1.540254      2.056191
  C      -5.944870      2.338435      1.246217
  N      -5.576081      2.855453      0.081439
  C      -4.324083      2.509272     -0.354894
  C      -3.862088      3.083103     -1.561840
  C      -2.610683      2.770555     -2.058249
  C      -1.782810      1.875464     -1.356839
  C      -2.202659      1.306750     -0.163658
  C      -3.477832      1.604041      0.375164
  C      -4.338435     -0.374081      6.827148
  C      -5.317829      0.000894      7.937013
  O      -5.865647      1.339530      7.809084
  C      -6.888133      1.455756      6.927418
  O      -7.297705      0.534688      6.239741
  C      -7.454747      2.851202      6.916260
  N      -6.696492      3.800712      7.453312
  C      -7.175505      5.065399      7.416978
  N      -8.324573      5.475317      6.922537
  C      -9.129237      4.512629      6.383069
  C     -10.374467      4.906583      5.836911
  C     -11.215565      3.966890      5.281554
  C     -10.840835      2.604931      5.256687
  C      -9.629814      2.190237      5.773487
  C      -8.739544      3.131836      6.350507
  H      -2.943709      4.141632      7.793800
  H      -4.190452      3.293995      6.884215
  H      -2.932040      5.799675      5.658499
  H      -4.126148      5.926920      6.991367
  H      -8.874122      3.637203      3.628627
  H      -8.759339      6.038796     -0.268882
  H      -7.018066      7.378489     -1.468694
  H      -4.761498      7.668618     -0.461646
  H      -4.209908      6.643318      1.708662
  H      -2.250293     -1.486554      5.092022
  H      -0.565220     -1.862636      4.690812
  H      -2.595602     -2.309837      2.967790
  H      -0.951477     -1.897541      2.401985
  H      -6.947585      2.598954      1.601057
  H      -4.528765      3.782191     -2.069490
  H      -2.262766      3.218547     -2.990437
  H      -0.795611      1.629259     -1.751261
  H      -1.545217      0.623316      0.367981
  H      -4.846312     -0.336802      5.854857
  H      -4.090451     -1.441286      7.018436
  H      -6.149023     -0.718181      7.940644
  H      -4.836422      0.001543      8.923543
  H      -6.527234      5.831159      7.854863
  H     -10.632151      5.965184      5.870699
  H     -12.172285      4.273069      4.856777
  H     -11.513975      1.870242      4.813294
  H      -9.339784      1.143739      5.732172
  N      -2.021280      2.394287      3.387388
  H      -1.315054      2.113853      2.706563
  H      -2.520036      3.214137      3.038131
98
Coordinates from ORCA-job orca E -6652.360287770514
  N      -2.276869      3.285149      5.984879
  Mo     -2.423131      1.517330      5.133852
  N      -3.157426      0.425748      6.678505
  C      -2.218979      0.054113      7.741470
  C      -1.216250      1.161589      8.060047
  N      -0.446459      1.614838      6.885462
  C      -0.041803      3.029302      6.936912
  C      -0.961864      3.887524      6.023777
  C       0.562671      0.682930      6.382504
  C       0.357221      0.527768      4.858901
  N      -1.033834      0.211149      4.647220
  H      -0.554919      3.902715      4.998441
  H      -0.992429      4.927274      6.391699
  H       1.003105      3.129144      6.610386
  H      -0.095002      3.383856      7.978132
  H       1.017989     -0.255597      4.450822
  H       0.617491      1.478861      4.362466
  H       0.416075     -0.294344      6.863793
  H       1.581031      1.034487      6.618680
  H      -2.747331     -0.166965      8.687659
  H      -1.689156     -0.884611      7.467814
  H      -1.776564      2.031670      8.426945
  H      -0.539634      0.829406      8.871583
  C      -3.318716      3.937652      6.759819
  C      -3.772543      5.289477      6.197901
  O      -4.898598      5.160932      5.299563
  C      -4.670713      5.150883      3.974097
  O      -3.571243      5.235799      3.449317
  C      -5.974176      5.004596      3.228051
  N      -6.908907      4.274830      3.824692
  C      -8.074581      4.106461      3.156118
  N      -8.405874      4.615669      1.983355
  C      -7.457882      5.374741      1.360213
  C      -7.752959      5.925587      0.089751
  C      -6.807060      6.676959     -0.572624
  C      -5.542698      6.919148      0.014831
  C      -5.228268      6.406042      1.255606
  C      -6.171780      5.610531      1.952546
  C      -1.401220     -1.170053      4.375449
  C      -1.770843     -1.475752      2.903412
  O      -2.232556     -0.377517      2.081255
  C      -3.296241      0.350621      2.510740
  O      -3.703285      0.225773      3.714431
  C      -3.948522      1.196504      1.536112
  N      -5.178686      1.620459      1.919787
  C      -5.847799      2.410351      1.073835
  N      -5.444287      2.900458     -0.094092
  C      -4.184646      2.532862     -0.487903
  C      -3.679568      3.075387     -1.693034
  C      -2.417058      2.738273     -2.145707
  C      -1.621649      1.847687     -1.401972
  C      -2.086341      1.307323     -0.211825
  C      -3.372255      1.631433      0.282748
  C      -4.386199     -0.349803      6.706154
  C      -5.364262      0.003703      7.824303
  O      -5.897526      1.351192      7.738156
  C      -6.949832      1.507884      6.900588
  O      -7.414919      0.608790      6.219886
  C      -7.507194      2.905847      6.975222
  N      -6.715711      3.824955      7.515407
  C      -7.188466      5.091878      7.570250
  N      -8.363247      5.529030      7.165645
  C      -9.202477      4.596669      6.626691
  C     -10.479041      5.018846      6.182559
  C     -11.356630      4.109105      5.632757
  C     -10.987611      2.750145      5.510587
  C      -9.747369      2.308461      5.927290
  C      -8.819640      3.218465      6.497188
  H      -2.960942      4.124883      7.794954
  H      -4.198174      3.285226      6.865517
  H      -2.956156      5.814307      5.683729
  H      -4.158951      5.912749      7.014369
  H      -8.815513      3.476229      3.657392
  H      -8.735672      5.722249     -0.336499
  H      -7.030674      7.091135     -1.556983
  H      -4.808323      7.521897     -0.521331
  H      -4.254629      6.602201      1.699507
  H      -2.246268     -1.452470      5.017706
  H      -0.555860     -1.830732      4.642157
  H      -2.543877     -2.260668      2.881402
  H      -0.893180     -1.831879      2.349742
  H      -6.858939      2.684626      1.391960
  H      -4.321625      3.770119     -2.236720
  H      -2.036429      3.162743     -3.076485
  H      -0.625964      1.580939     -1.761028
  H      -1.454379      0.625765      0.352448
  H      -4.885307     -0.273702      5.731433
  H      -4.154319     -1.426199      6.863299
  H      -6.201828     -0.708222      7.811800
  H      -4.880155     -0.025991      8.809170
  H      -6.511194      5.832100      8.007834
  H     -10.730658      6.074357      6.288961
  H     -12.337630      4.436859      5.285878
  H     -11.689471      2.039763      5.071427
  H      -9.464478      1.265279      5.813363
  N      -1.946544      2.456937      3.375105
  H      -1.255973      2.158399      2.686720
  H      -2.409082      3.307487      3.045470
98
Coordinates from ORCA-job orca E -6652.362759993783
  N      -2.280050      3.291014      5.979120
  Mo     -2.412820      1.517356      5.135658
  N      -3.145829      0.427413      6.681591
  C      -2.208545      0.056930      7.743889
  C      -1.213927      1.168421      8.066735
  N      -0.443589      1.626427      6.895935
  C      -0.048937      3.042434      6.945644
  C      -0.966656      3.894888      6.026064
  C       0.568329      0.699344      6.393010
  C       0.371345      0.543257      4.869607
  N      -1.016470      0.222997      4.647011
  H      -0.554314      3.907599      5.003289
  H      -1.003982      4.934962      6.391670
  H       0.998066      3.146332      6.626564
  H      -0.110162      3.398736      7.985956
  H       1.037878     -0.237803      4.466968
  H       0.629226      1.495004      4.373675
  H       0.423740     -0.279021      6.872976
  H       1.585970      1.052442      6.631578
  H      -2.736396     -0.171951      8.688438
  H      -1.672505     -0.876842      7.466672
  H      -1.778815      2.035366      8.434350
  H      -0.538117      0.837022      8.879324
  C      -3.319181      3.933760      6.765203
  C      -3.780508      5.285823      6.211001
  O      -4.902424      5.154308      5.308392
  C      -4.668862      5.154086      3.982821
  O      -3.567785      5.250488      3.464313
  C      -5.970775      5.037221      3.229769
  N      -6.926593      4.335282      3.825992
  C      -8.096924      4.199937      3.157309
  N      -8.413491      4.715498      1.982851
  C      -7.444342      5.446665      1.359989
  C      -7.724427      6.004575      0.089141
  C      -6.759128      6.730667     -0.573193
  C      -5.488835      6.939436      0.014168
  C      -5.187076      6.417334      1.254596
  C      -6.151466      5.647043      1.952852
  C      -1.377946     -1.161040      4.381402
  C      -1.752755     -1.471649      2.911749
  O      -2.236209     -0.384011      2.090253
  C      -3.310343      0.329598      2.520404
  O      -3.688018      0.230556      3.737528
  C      -3.976205      1.168544      1.551527
  N      -5.201580      1.594772      1.951486
  C      -5.887855      2.371783      1.107638
  N      -5.505430      2.854938     -0.071481
  C      -4.247681      2.493956     -0.477203
  C      -3.761513      3.032539     -1.691934
  C      -2.501185      2.703886     -2.157831
  C      -1.688949      1.825229     -1.417631
  C      -2.136273      1.287148     -0.219240
  C      -3.419153      1.602568      0.288311
  C      -4.370646     -0.354403      6.706562
  C      -5.345591     -0.014345      7.831443
  O      -5.890682      1.327821      7.750573
  C      -6.955735      1.472375      6.929239
  O      -7.414120      0.570991      6.248045
  C      -7.510106      2.874210      6.987842
  N      -6.727194      3.792642      7.538900
  C      -7.195687      5.062251      7.578571
  N      -8.360223      5.502530      7.146916
  C      -9.190922      4.570514      6.595730
  C     -10.456626      4.994619      6.122596
  C     -11.324925      4.084851      5.558376
  C     -10.957655      2.723746      5.449428
  C      -9.728333      2.279634      5.894839
  C      -8.810119      3.189888      6.480722
  H      -2.956600      4.115731      7.799184
  H      -4.195776      3.277905      6.869137
  H      -2.965071      5.817164      5.701898
  H      -4.171151      5.903202      7.030768
  H      -8.855953      3.592101      3.658268
  H      -8.712254      5.827463     -0.337374
  H      -6.971668      7.149880     -1.558122
  H      -4.738570      7.522244     -0.522450
  H      -4.208528      6.586880      1.697976
  H      -2.217832     -1.447187      5.029083
  H      -0.527434     -1.816496      4.642786
  H      -2.510224     -2.272124      2.897740
  H      -0.871562     -1.814334      2.354941
  H      -6.897443      2.640375      1.435571
  H      -4.416528      3.717491     -2.233098
  H      -2.135668      3.125805     -3.096030
  H      -0.694689      1.565191     -1.786024
  H      -1.491577      0.615155      0.341227
  H      -4.874889     -0.268293      5.735001
  H      -4.134728     -1.431702      6.849151
  H      -6.176548     -0.734354      7.821360
  H      -4.855495     -0.040481      8.813522
  H      -6.523109      5.801813      8.024402
  H     -10.707026      6.051595      6.218875
  H     -12.297559      4.413848      5.189157
  H     -11.652228      2.013750      4.997765
  H      -9.446272      1.235049      5.791438
  N      -1.936604      2.465379      3.382150
  H      -1.289142      2.140635      2.665138
  H      -2.379176      3.333733      3.074269
98
Coordinates from ORCA-job orca E -6652.364934448663
  N      -2.284334      3.302928      5.982350
  Mo     -2.404231      1.522011      5.141377
  N      -3.133248      0.424813      6.680439
  C      -2.200258      0.050235      7.743242
  C      -1.216773      1.166347      8.076272
  N      -0.447061      1.633493      6.910101
  C      -0.058706      3.050546      6.964306
  C      -0.969883      3.902457      6.038005
  C       0.570362      0.713100      6.407135
  C       0.384084      0.561606      4.883583
  N      -1.000879      0.238804      4.649122
  H      -0.549473      3.911176      5.018978
  H      -1.009962      4.943045      6.402117
  H       0.990833      3.157432      6.654301
  H      -0.128920      3.406142      8.004453
  H       1.056288     -0.216118      4.484228
  H       0.638203      1.516198      4.391046
  H       0.428228     -0.268324      6.881934
  H       1.586730      1.067618      6.650933
  H      -2.730275     -0.192797      8.682757
  H      -1.655219     -0.875610      7.457906
  H      -1.788579      2.027240      8.447371
  H      -0.540857      0.833847      8.888591
  C      -3.317188      3.938413      6.782068
  C      -3.784697      5.292468      6.236677
  O      -4.903756      5.161117      5.330696
  C      -4.665996      5.172633      4.004280
  O      -3.562094      5.268461      3.492074
  C      -5.966329      5.079509      3.244045
  N      -6.944951      4.413150      3.845563
  C      -8.118271      4.304588      3.177032
  N      -8.417767      4.811276      1.993714
  C      -7.426984      5.506010      1.364683
  C      -7.691423      6.056582      0.087059
  C      -6.709008      6.753242     -0.580955
  C      -5.435406      6.938408      0.006464
  C      -5.146129      6.420272      1.251708
  C      -6.129236      5.679346      1.958360
  C      -1.356564     -1.147506      4.385791
  C      -1.735930     -1.454911      2.916211
  O      -2.240296     -0.371416      2.106307
  C      -3.324431      0.326525      2.542279
  O      -3.674266      0.250153      3.768675
  C      -4.002281      1.161175      1.576487
  N      -5.216543      1.598968      1.997914
  C      -5.921059      2.365229      1.158457
  N      -5.566083      2.830541     -0.037407
  C      -4.316621      2.462129     -0.463158
  C      -3.856775      2.982373     -1.696314
  C      -2.605771      2.649640     -2.184341
  C      -1.775858      1.784053     -1.447957
  C      -2.198615      1.261696     -0.233308
  C      -3.471521      1.581623      0.296374
  C      -4.355657     -0.362692      6.696368
  C      -5.330612     -0.039144      7.826186
  O      -5.877240      1.300881      7.749361
  C      -6.946533      1.439373      6.935862
  O      -7.410223      0.532948      6.266048
  C      -7.502779      2.843647      6.986977
  N      -6.730761      3.762412      7.549516
  C      -7.197855      5.033160      7.577288
  N      -8.353767      5.474294      7.121390
  C      -9.172914      4.541457      6.556452
  C     -10.427946      4.964277      6.053760
  C     -11.283500      4.052751      5.473816
  C     -10.915192      2.690374      5.376964
  C      -9.696863      2.246560      5.851321
  C      -8.791255      3.159576      6.454066
  H      -2.946509      4.114110      7.813724
  H      -4.194013      3.282228      6.882489
  H      -2.968954      5.828063      5.732125
  H      -4.176203      5.904506      7.060229
  H      -8.897207      3.727628      3.683059
  H      -8.682669      5.899368     -0.339421
  H      -6.910680      7.167301     -1.570482
  H      -4.671160      7.498735     -0.534598
  H      -4.164960      6.571582      1.694372
  H      -2.193062     -1.439335      5.035720
  H      -0.501630     -1.799601      4.638907
  H      -2.476757     -2.271245      2.905385
  H      -0.850640     -1.779521      2.354691
  H      -6.922610      2.642087      1.504473
  H      -4.525628      3.655832     -2.235155
  H      -2.261719      3.057862     -3.136706
  H      -0.788510      1.520625     -1.832359
  H      -1.540781      0.598651      0.321462
  H      -4.864728     -0.256438      5.729160
  H      -4.117948     -1.441727      6.815919
  H      -6.157815     -0.763214      7.808281
  H      -4.840682     -0.068361      8.808318
  H      -6.532785      5.771936      8.034858
  H     -10.679994      6.021772      6.140715
  H     -12.247899      4.380533      5.082184
  H     -11.600318      1.979850      4.911731
  H      -9.412338      1.201855      5.757324
  N      -1.924579      2.495880      3.402449
  H      -1.318618      2.153948      2.657608
  H      -2.349076      3.381291      3.121530
98
Coordinates from ORCA-job orca E -6652.366583719086
  N      -2.287506      3.314122      5.982526
  Mo     -2.395176      1.528963      5.134477
  N      -3.129889      0.423062      6.663660
  C      -2.205765      0.041806      7.734152
  C      -1.229459      1.159673      8.084362
  N      -0.453148      1.636819      6.926285
  C      -0.069797      3.055797      6.991656
  C      -0.970110      3.910870      6.055762
  C       0.572538      0.722336      6.426559
  C       0.401817      0.577841      4.899922
  N      -0.981886      0.252854      4.646372
  H      -0.536173      3.919930      5.042664
  H      -1.013011      4.950900      6.421597
  H       0.983537      3.167088      6.696516
  H      -0.154982      3.406700      8.032220
  H       1.080564     -0.195903      4.504053
  H       0.656156      1.536077      4.414378
  H       0.430176     -0.262378      6.894404
  H       1.585675      1.078211      6.681481
  H      -2.743728     -0.212631      8.665777
  H      -1.653773     -0.878590      7.444703
  H      -1.807882      2.015556      8.456510
  H      -0.558450      0.824269      8.899609
  C      -3.317689      3.941530      6.793197
  C      -3.792214      5.297151      6.256287
  O      -4.906706      5.162431      5.346373
  C      -4.664137      5.188628      4.020190
  O      -3.558660      5.303104      3.514909
  C      -5.960061      5.097315      3.252936
  N      -6.950271      4.448457      3.856177
  C      -8.120187      4.344613      3.182641
  N      -8.406980      4.838299      1.990479
  C      -7.404990      5.514038      1.358843
  C      -7.655949      6.050289      0.072417
  C      -6.663322      6.729842     -0.597944
  C      -5.391948      6.910054     -0.004782
  C      -5.114917      6.403747      1.248024
  C      -6.109243      5.681769      1.958490
  C      -1.329013     -1.135971      4.374447
  C      -1.702211     -1.432812      2.900142
  O      -2.220783     -0.348293      2.104124
  C      -3.314971      0.335030      2.542547
  O      -3.651946      0.270125      3.773448
  C      -4.001256      1.161564      1.578074
  N      -5.212484      1.599810      2.008883
  C      -5.931493      2.350877      1.168909
  N      -5.595161      2.800601     -0.038388
  C      -4.348692      2.433214     -0.474521
  C      -3.908035      2.938365     -1.720985
  C      -2.661383      2.607570     -2.220638
  C      -1.816172      1.758448     -1.482816
  C      -2.220560      1.249989     -0.256149
  C      -3.488647      1.568597      0.285695
  C      -4.353871     -0.364932      6.668937
  C      -5.330148     -0.050597      7.801167
  O      -5.878322      1.288787      7.726856
  C      -6.958105      1.426814      6.928038
  O      -7.429671      0.520910      6.262785
  C      -7.513103      2.832953      6.986537
  N      -6.740327      3.744758      7.558908
  C      -7.205324      5.015515      7.602076
  N      -8.361104      5.462867      7.152453
  C      -9.181090      4.538111      6.576720
  C     -10.436555      4.968389      6.080874
  C     -11.293562      4.065167      5.491271
  C     -10.926987      2.703671      5.376640
  C      -9.708973      2.252313      5.843970
  C      -8.801159      3.156883      6.456854
  H      -2.942404      4.111423      7.823896
  H      -4.193612      3.283448      6.889716
  H      -2.977733      5.840400      5.757703
  H      -4.189370      5.901606      7.082509
  H      -8.909796      3.784444      3.690669
  H      -8.645690      5.896733     -0.358571
  H      -6.855025      7.133277     -1.593704
  H      -4.618945      7.456356     -0.547583
  H      -4.134940      6.549402      1.695167
  H      -2.166704     -1.436867      5.018704
  H      -0.471583     -1.785895      4.624006
  H      -2.428433     -2.262199      2.880482
  H      -0.810268     -1.737104      2.337644
  H      -6.929588      2.628147      1.523585
  H      -4.588778      3.598177     -2.261488
  H      -2.332913      3.004350     -3.183166
  H      -0.831778      1.496611     -1.875413
  H      -1.550671      0.598803      0.298191
  H      -4.864153     -0.242323      5.704446
  H      -4.117658     -1.445671      6.771674
  H      -6.154940     -0.776804      7.778523
  H      -4.840992     -0.082340      8.783482
  H      -6.539007      5.747709      8.068114
  H     -10.687403      6.024867      6.181208
  H     -12.258156      4.398428      5.105034
  H     -11.613736      2.000301      4.903302
  H      -9.425900      1.208753      5.737427
  N      -1.905147      2.528886      3.410701
  H      -1.348496      2.168337      2.636134
  H      -2.306866      3.433388      3.156266
98
Coordinates from ORCA-job orca E -6652.367989763045
  N      -2.291982      3.325534      5.991220
  Mo     -2.387085      1.538503      5.131302
  N      -3.125352      0.416566      6.648728
  C      -2.208807      0.027248      7.726209
  C      -1.241891      1.146919      8.098916
  N      -0.459575      1.640296      6.951151
  C      -0.084553      3.061984      7.033402
  C      -0.972329      3.920728      6.087029
  C       0.575992      0.735523      6.450742
  C       0.419976      0.602276      4.920280
  N      -0.961291      0.271814      4.645133
  H      -0.522097      3.932494      5.081571
  H      -1.019206      4.959830      6.455576
  H       0.972926      3.180836      6.756553
  H      -0.188981      3.404081      8.074939
  H       1.106630     -0.164607      4.524860
  H       0.672461      1.566032      4.444721
  H       0.435617     -0.253858      6.909158
  H       1.584599      1.094767      6.717962
  H      -2.754585     -0.242798      8.648464
  H      -1.648112     -0.885510      7.429865
  H      -1.828669      1.995285      8.474968
  H      -0.575557      0.806954      8.915980
  C      -3.322755      3.941684      6.810654
  C      -3.800032      5.301628      6.286112
  O      -4.906093      5.169647      5.365956
  C      -4.654191      5.218349      4.041611
  O      -3.544202      5.341227      3.547754
  C      -5.943773      5.124495      3.262717
  N      -6.947287      4.499467      3.870591
  C      -8.113810      4.399294      3.193054
  N      -8.386369      4.872833      1.989574
  C      -7.371889      5.523576      1.351718
  C      -7.609976      6.039278      0.054428
  C      -6.607418      6.697326     -0.622132
  C      -5.337954      6.874726     -0.024519
  C      -5.072715      6.386515      1.237915
  C      -6.077754      5.687235      1.956175
  C      -1.297160     -1.118995      4.359557
  C      -1.663766     -1.401650      2.880183
  O      -2.201078     -0.316296      2.099648
  C      -3.305921      0.350051      2.540487
  O      -3.625720      0.298346      3.779354
  C      -4.006206      1.164157      1.580487
  N      -5.211331      1.606340      2.028199
  C      -5.948718      2.341534      1.191884
  N      -5.638961      2.770588     -0.029877
  C      -4.399673      2.401111     -0.484913
  C      -3.988159      2.885659     -1.749366
  C      -2.750063      2.554331     -2.268786
  C      -1.884213      1.724523     -1.533388
  C      -2.260518      1.234708     -0.290356
  C      -3.519472      1.554102      0.272030
  C      -4.350546     -0.372037      6.643824
  C      -5.328835     -0.067029      7.776869
  O      -5.876870      1.273344      7.705025
  C      -6.964119      1.413095      6.916998
  O      -7.445764      0.508444      6.257208
  C      -7.518044      2.820540      6.984262
  N      -6.746981      3.725233      7.569889
  C      -7.211939      4.995363      7.627826
  N      -8.366424      5.447408      7.181174
  C      -9.183630      4.530687      6.589473
  C     -10.437712      4.967907      6.095517
  C     -11.292231      4.073242      5.490449
  C     -10.924674      2.713576      5.357389
  C      -9.708814      2.255620      5.822854
  C      -8.803418      3.151299      6.452148
  H      -2.946547      4.101938      7.842469
  H      -4.197970      3.281268      6.899037
  H      -2.984409      5.854988      5.800625
  H      -4.206850      5.894497      7.115854
  H      -8.914977      3.860112      3.705924
  H      -8.598877      5.888047     -0.379253
  H      -6.789621      7.085420     -1.625681
  H      -4.556239      7.403953     -0.571713
  H      -4.093901      6.529064      1.687771
  H      -2.134899     -1.432210      4.997992
  H      -0.436000     -1.765590      4.604457
  H      -2.373023     -2.245446      2.847846
  H      -0.764985     -1.680964      2.315474
  H      -6.940419      2.621898      1.561498
  H      -4.684898      3.529838     -2.288358
  H      -2.444598      2.935661     -3.245015
  H      -0.905998      1.462338     -1.940785
  H      -1.574667      0.596952      0.260384
  H      -4.860794     -0.234149      5.681491
  H      -4.115033     -1.454095      6.730333
  H      -6.152666     -0.793750      7.747949
  H      -4.842674     -0.102670      8.760370
  H      -6.547933      5.721527      8.106514
  H     -10.688976      6.022822      6.209821
  H     -12.255560      4.411492      5.105497
  H     -11.609651      2.017335      4.871223
  H      -9.424905      1.213607      5.703296
  N      -1.892006      2.570698      3.427132
  H      -1.384468      2.200184      2.623614
  H      -2.276748      3.489862      3.201247
98
Coordinates from ORCA-job orca E -6652.369187861225
  N      -2.292677      3.335341      6.001789
  Mo     -2.375440      1.548827      5.130251
  N      -3.119380      0.410194      6.633845
  C      -2.211325      0.011762      7.715808
  C      -1.255060      1.132122      8.111016
  N      -0.467622      1.642225      6.974272
  C      -0.100121      3.065190      7.075115
  C      -0.973158      3.927532      6.118394
  C       0.578042      0.748193      6.473908
  C       0.437443      0.628356      4.941077
  N      -0.938620      0.292001      4.645198
  H      -0.507434      3.941118      5.120461
  H      -1.022655      4.966061      6.488612
  H       0.961567      3.190901      6.817996
  H      -0.225348      3.397766      8.117183
  H       1.132217     -0.130738      4.544867
  H       0.687792      1.598190      4.477030
  H       0.439800     -0.246145      6.922035
  H       1.581517      1.111398      6.754249
  H      -2.765091     -0.274196      8.628149
  H      -1.642166     -0.892957      7.411854
  H      -1.850361      1.972481      8.491616
  H      -0.592880      0.787132      8.929177
  C      -3.326529      3.939242      6.826070
  C      -3.810410      5.300245      6.311192
  O      -4.908515      5.165650      5.381840
  C      -4.649014      5.233529      4.060382
  O      -3.537921      5.381668      3.575961
  C      -5.934045      5.142396      3.271647
  N      -6.949811      4.538078      3.879948
  C      -8.112721      4.443607      3.196664
  N      -8.370674      4.902306      1.984274
  C      -7.343037      5.529649      1.344335
  C      -7.565967      6.028057      0.037499
  C      -6.551385      6.663738     -0.642160
  C      -5.283822      6.834024     -0.038154
  C      -5.033160      6.361632      1.233127
  C      -6.051371      5.686592      1.955678
  C      -1.264250     -1.097435      4.342978
  C      -1.621987     -1.363965      2.858570
  O      -2.177995     -0.277825      2.092622
  C      -3.292353      0.369752      2.537048
  O      -3.597052      0.325974      3.782541
  C      -4.010458      1.169125      1.581008
  N      -5.209359      1.615327      2.043989
  C      -5.963702      2.335011      1.210052
  N      -5.678534      2.743336     -0.024756
  C      -4.446959      2.369874     -0.496922
  C      -4.061897      2.833442     -1.777522
  C      -2.832541      2.498725     -2.314690
  C      -1.948947      1.686193     -1.581383
  C      -2.299335      1.216404     -0.323239
  C      -3.548945      1.539511      0.257493
  C      -4.346148     -0.376331      6.617667
  C      -5.327102     -0.078145      7.749695
  O      -5.874632      1.263564      7.681373
  C      -6.969286      1.405115      6.904262
  O      -7.459217      0.502577      6.247933
  C      -7.521841      2.813664      6.981194
  N      -6.752535      3.710854      7.580220
  C      -7.218866      4.979624      7.655785
  N      -8.373321      5.436227      7.214852
  C      -9.187695      4.527622      6.607061
  C     -10.441622      4.971386      6.118128
  C     -11.294212      4.085703      5.497774
  C     -10.924547      2.728759      5.343500
  C      -9.709270      2.264719      5.803892
  C      -8.805892      3.150966      6.449289
  H      -2.951321      4.093440      7.859150
  H      -4.198746      3.274092      6.907910
  H      -2.995718      5.864801      5.837204
  H      -4.228909      5.882318      7.142856
  H      -8.925116      3.923473      3.711441
  H      -8.553626      5.881409     -0.400512
  H      -6.722015      7.038682     -1.652670
  H      -4.491588      7.345133     -0.587436
  H      -4.055586      6.497957      1.687498
  H      -2.102941     -1.422756      4.974374
  H      -0.400301     -1.741533      4.583949
  H      -2.314398     -2.221042      2.810519
  H      -0.716296     -1.617277      2.292557
  H      -6.948414      2.620673      1.593796
  H      -4.771978      3.464433     -2.314543
  H      -2.547745      2.864157     -3.303149
  H      -0.977043      1.421645     -2.002049
  H      -1.599847      0.591363      0.224974
  H      -4.853795     -0.225090      5.655929
  H      -4.112918     -1.459594      6.691274
  H      -6.150985     -0.804443      7.714921
  H      -4.844565     -0.117523      8.734737
  H      -6.556817      5.699430      8.146692
  H     -10.694033      6.024131      6.248605
  H     -12.257273      4.428816      5.116552
  H     -11.607914      2.039907      4.844753
  H      -9.423819      1.225017      5.669109
  N      -1.878800      2.611866      3.446378
  H      -1.422625      2.235841      2.614769
  H      -2.244375      3.545765      3.251193
98
Coordinates from ORCA-job orca E -6652.370261666737
  N      -2.291789      3.342846      6.017935
  Mo     -2.364932      1.558436      5.133671
  N      -3.111460      0.402258      6.625038
  C      -2.209240     -0.004853      7.708805
  C      -1.263584      1.115592      8.125351
  N      -0.473036      1.643579      6.999015
  C      -0.114070      3.067757      7.119693
  C      -0.973521      3.933018      6.153142
  C       0.582964      0.761353      6.496990
  C       0.454076      0.655617      4.962498
  N      -0.916588      0.311686      4.649310
  H      -0.493574      3.948765      5.162185
  H      -1.025249      4.971353      6.524165
  H       0.951367      3.201644      6.882864
  H      -0.261402      3.390030      8.161856
  H       1.157199     -0.094379      4.563432
  H       0.700779      1.631917      4.510068
  H       0.448844     -0.238150      6.934685
  H       1.581294      1.129699      6.788449
  H      -2.769013     -0.307343      8.611964
  H      -1.631735     -0.900958      7.395774
  H      -1.867357      1.947194      8.511884
  H      -0.603915      0.765371      8.943180
  C      -3.330254      3.933450      6.845319
  C      -3.817047      5.298310      6.343612
  O      -4.904284      5.168129      5.400012
  C      -4.634017      5.262138      4.082931
  O      -3.518775      5.420843      3.611199
  C      -5.911966      5.170337      3.279705
  N      -6.940462      4.589026      3.888384
  C      -8.099780      4.499762      3.199014
  N      -8.343013      4.942759      1.978127
  C      -7.302090      5.544374      1.335560
  C      -7.510975      6.024251      0.019427
  C      -6.484528      6.634748     -0.664818
  C      -5.217932      6.796231     -0.056226
  C      -4.980639      6.341399      1.223999
  C      -6.011971      5.693382      1.953019
  C      -1.230880     -1.075209      4.327774
  C      -1.578144     -1.323594      2.838489
  O      -2.154131     -0.235963      2.088174
  C      -3.277200      0.390400      2.538354
  O      -3.570602      0.347552      3.788176
  C      -4.020003      1.172529      1.588308
  N      -5.213660      1.613441      2.070978
  C      -5.993308      2.313205      1.244004
  N      -5.740367      2.703588     -0.003175
  C      -4.516892      2.334461     -0.498119
  C      -4.168743      2.779317     -1.795744
  C      -2.949352      2.448476     -2.356987
  C      -2.039187      1.658700     -1.631360
  C      -2.353140      1.207160     -0.357141
  C      -3.591842      1.526549      0.248764
  C      -4.339559     -0.382134      6.600989
  C      -5.323462     -0.087475      7.730725
  O      -5.870613      1.255054      7.663417
  C      -6.969904      1.396489      6.892770
  O      -7.463333      0.494166      6.238693
  C      -7.523235      2.804447      6.975352
  N      -6.760334      3.696531      7.590359
  C      -7.230486      4.963132      7.677638
  N      -8.383327      5.421696      7.235084
  C      -9.190239      4.518751      6.608699
  C     -10.441442      4.966123      6.116088
  C     -11.286604      4.087199      5.476029
  C     -10.911141      2.733931      5.304750
  C      -9.698446      2.266729      5.768750
  C      -8.803296      3.145508      6.435310
  H      -2.958567      4.078556      7.881078
  H      -4.200222      3.264383      6.918169
  H      -3.001283      5.874789      5.886203
  H      -4.249206      5.866718      7.177880
  H      -8.923260      4.000053      3.716242
  H      -8.498204      5.883279     -0.421317
  H      -6.644293      6.995598     -1.682163
  H      -4.415251      7.286775     -0.609060
  H      -4.003582      6.470762      1.680768
  H      -2.070659     -1.414213      4.950963
  H      -0.363951     -1.716852      4.564447
  H      -2.253132     -2.193232      2.771364
  H      -0.665722     -1.548236      2.271087
  H      -6.970625      2.598042      1.647027
  H      -4.899063      3.392718     -2.325875
  H      -2.692829      2.799332     -3.358349
  H      -1.074700      1.397534     -2.070697
  H      -1.633467      0.599576      0.184115
  H      -4.844395     -0.222931      5.638929
  H      -4.108361     -1.466162      6.667400
  H      -6.147995     -0.812810      7.691740
  H      -4.844904     -0.128434      8.717638
  H      -6.573648      5.678863      8.181510
  H     -10.697585      6.016291      6.259278
  H     -12.247448      4.433044      5.091779
  H     -11.588045      2.050682      4.789775
  H      -9.408581      1.229952      5.621786
  N      -1.879599      2.650634      3.466170
  H      -1.478956      2.273859      2.606149
  H      -2.227266      3.597107      3.303001
98
Coordinates from ORCA-job orca E -6652.371271307507
  N      -2.283793      3.348248      6.038975
  Mo     -2.350217      1.569619      5.139940
  N      -3.102799      0.396279      6.617915
  C      -2.205898     -0.020942      7.701908
  C      -1.268847      1.097146      8.140667
  N      -0.473708      1.643326      7.026135
  C      -0.122720      3.067704      7.167630
  C      -0.967695      3.936676      6.192273
  C       0.591010      0.772498      6.520604
  C       0.472846      0.682793      4.984623
  N      -0.892304      0.333221      4.654723
  H      -0.474363      3.955205      5.208005
  H      -1.021095      4.974798      6.564299
  H       0.946515      3.209195      6.953094
  H      -0.293467      3.379190      8.209305
  H       1.183973     -0.057903      4.581883
  H       0.717328      1.665478      4.544671
  H       0.460144     -0.232407      6.946768
  H       1.584830      1.144281      6.822802
  H      -2.770824     -0.339956      8.596178
  H      -1.621352     -0.909016      7.379241
  H      -1.879438      1.920554      8.534143
  H      -0.612606      0.739372      8.957958
  C      -3.329551      3.926176      6.865514
  C      -3.823921      5.290214      6.370622
  O      -4.902551      5.157529      5.416810
  C      -4.624902      5.269489      4.103873
  O      -3.508454      5.450271      3.642544
  C      -5.898012      5.184973      3.289733
  N      -6.939941      4.626862      3.896613
  C      -8.096060      4.548367      3.200280
  N      -8.323377      4.981113      1.972875
  C      -7.267568      5.555714      1.330110
  C      -7.459781      6.021563      0.006320
  C      -6.418553      6.604630     -0.679346
  C      -5.153057      6.751223     -0.064284
  C      -4.932159      6.310388      1.223757
  C      -5.979345      5.691229      1.955213
  C      -1.197380     -1.048977      4.309482
  C      -1.532411     -1.277326      2.815413
  O      -2.128711     -0.189212      2.078889
  C      -3.260187      0.414387      2.535362
  O      -3.541876      0.370201      3.789687
  C      -4.030227      1.176653      1.592408
  N      -5.216573      1.616164      2.095710
  C      -6.018909      2.299121      1.276941
  N      -5.797639      2.671022      0.018242
  C      -4.584361      2.302202     -0.500340
  C      -4.271235      2.728344     -1.813122
  C      -3.063253      2.396972     -2.398193
  C      -2.129835      1.626276     -1.681756
  C      -2.408849      1.193901     -0.392902
  C      -3.635267      1.513480      0.237695
  C      -4.333060     -0.383463      6.583945
  C      -5.321099     -0.089810      7.709456
  O      -5.866206      1.254057      7.641030
  C      -6.968932      1.396007      6.874875
  O      -7.467231      0.492179      6.226335
  C      -7.524022      2.802349      6.963150
  N      -6.767348      3.690873      7.591460
  C      -7.242736      4.954827      7.689409
  N      -8.395896      5.413352      7.247884
  C      -9.195833      4.514451      6.606334
  C     -10.446339      4.963033      6.113396
  C     -11.284191      4.089221      5.456404
  C     -10.900867      2.740509      5.268111
  C      -9.688807      2.272330      5.733136
  C      -8.801760      3.145208      6.417744
  H      -2.962926      4.068006      7.903821
  H      -4.194651      3.250332      6.933249
  H      -3.010008      5.877732      5.924181
  H      -4.269124      5.848392      7.204990
  H      -8.931235      4.068752      3.717718
  H      -8.446572      5.890901     -0.438535
  H      -6.565059      6.954521     -1.702505
  H      -4.337924      7.219609     -0.618167
  H      -3.956090      6.429209      1.685472
  H      -2.038825     -1.402236      4.922846
  H      -0.328554     -1.690037      4.541429
  H      -2.189640     -2.158623      2.727343
  H      -0.613453     -1.472540      2.247585
  H      -6.987351      2.586201      1.699632
  H      -5.018554      3.328157     -2.334910
  H      -2.833297      2.733064     -3.411022
  H      -1.173993      1.365200     -2.139692
  H      -1.671340      0.601541      0.141220
  H      -4.832252     -0.218521      5.619736
  H      -4.106251     -1.468690      6.646774
  H      -6.147133     -0.813197      7.666690
  H      -4.847463     -0.131822      8.698800
  H      -6.590986      5.667887      8.203778
  H     -10.707556      6.010177      6.269087
  H     -12.244339      4.436120      5.071372
  H     -11.571123      2.061440      4.739072
  H      -9.393469      1.238919      5.573913
  N      -1.882134      2.689024      3.488183
  H      -1.534527      2.317677      2.602918
  H      -2.210761      3.647383      3.357865
98
Coordinates from ORCA-job orca E -6652.372263282939
  N      -2.272247      3.352576      6.066323
  Mo     -2.334872      1.582583      5.151167
  N      -3.093544      0.391542      6.614348
  C      -2.200443     -0.037708      7.695173
  C      -1.270948      1.076091      8.155699
  N      -0.472441      1.641120      7.053378
  C      -0.128398      3.064400      7.217266
  C      -0.958974      3.938445      6.235114
  C       0.599745      0.782246      6.542080
  C       0.490197      0.711796      5.005369
  N      -0.869455      0.358227      4.661639
  H      -0.453841      3.960040      5.256833
  H      -1.012902      4.976349      6.608433
  H       0.944399      3.212920      7.026093
  H      -0.322871      3.364647      8.257980
  H       1.208751     -0.018867      4.597002
  H       0.732398      1.701184      4.578993
  H       0.472264     -0.228721      6.954763
  H       1.589835      1.156000      6.854044
  H      -2.768467     -0.374409      8.581132
  H      -1.609736     -0.917349      7.360596
  H      -1.887055      1.891132      8.558111
  H      -0.617303      0.708840      8.970883
  C      -3.325956      3.916458      6.891337
  C      -3.825138      5.283048      6.408761
  O      -4.891676      5.156202      5.439405
  C      -4.603304      5.298016      4.132246
  O      -3.482945      5.493554      3.685685
  C      -5.867191      5.211266      3.301635
  N      -6.921773      4.676139      3.906934
  C      -8.072760      4.599732      3.201322
  N      -8.283432      5.013474      1.964877
  C      -7.214403      5.561296      1.321294
  C      -7.390175      6.002750     -0.013169
  C      -6.336353      6.558066     -0.702133
  C      -5.074199      6.700323     -0.079538
  C      -4.869032      6.283687      1.219306
  C      -5.929641      5.692972      1.955941
  C      -1.166977     -1.017091      4.289469
  C      -1.488640     -1.222088      2.790427
  O      -2.107592     -0.133632      2.069149
  C      -3.247988      0.442480      2.535383
  O      -3.517077      0.392019      3.792669
  C      -4.051935      1.181893      1.602784
  N      -5.232913      1.609012      2.129659
  C      -6.065850      2.268735      1.322703
  N      -5.882881      2.625241      0.053550
  C      -4.678068      2.268085     -0.491412
  C      -4.407134      2.678749     -1.818357
  C      -3.209606      2.357412     -2.430239
  C      -2.244882      1.613462     -1.727006
  C      -2.481919      1.197427     -0.424396
  C      -3.696589      1.506612      0.233667
  C      -4.325311     -0.383519      6.570711
  C      -5.316147     -0.090584      7.693454
  O      -5.862111      1.252871      7.624851
  C      -6.969996      1.391529      6.865052
  O      -7.465474      0.486143      6.216254
  C      -7.526114      2.796563      6.951108
  N      -6.779502      3.682696      7.594901
  C      -7.259791      4.944501      7.696482
  N      -8.410345      5.402719      7.247349
  C      -9.199657      4.506558      6.588626
  C     -10.446247      4.955121      6.086375
  C     -11.272452      4.084948      5.409401
  C     -10.880003      2.740599      5.209766
  C      -9.671609      2.272351      5.684785
  C      -8.797405      3.140753      6.391136
  H      -2.966436      4.050026      7.933431
  H      -4.187197      3.234835      6.949781
  H      -3.010924      5.882886      5.979568
  H      -4.285440      5.826345      7.244867
  H      -8.918261      4.140110      3.719575
  H      -8.375202      5.874893     -0.462729
  H      -6.469767      6.889041     -1.733383
  H      -4.248411      7.146440     -0.636092
  H      -3.895638      6.401035      1.685905
  H      -2.010322     -1.385449      4.891490
  H      -0.296873     -1.659118      4.514922
  H      -2.126286     -2.115096      2.679378
  H      -0.563274     -1.384824      2.222699
  H      -7.026608      2.548562      1.767562
  H      -5.177668      3.258772     -2.328581
  H      -3.011577      2.680969     -3.453866
  H      -1.297157      1.360748     -2.206098
  H      -1.720555      0.626995      0.100007
  H      -4.819428     -0.214715      5.604426
  H      -4.103056     -1.469907      6.631664
  H      -6.142599     -0.813393      7.649554
  H      -4.844343     -0.132241      8.683855
  H      -6.615242      5.655961      8.222126
  H     -10.713603      5.999500      6.250134
  H     -12.229400      4.432128      5.016699
  H     -11.539887      2.064599      4.663980
  H      -9.370041      1.242021      5.517723
  N      -1.895368      2.729808      3.515406
  H      -1.601836      2.369517      2.606247
  H      -2.210845      3.695925      3.418528
98
Coordinates from ORCA-job orca E -6652.373246062815
  N      -2.261487      3.355319      6.096220
  Mo     -2.320911      1.595901      5.161675
  N      -3.086410      0.387447      6.608000
  C      -2.196953     -0.055433      7.685158
  C      -1.273477      1.052695      8.168749
  N      -0.470334      1.637406      7.080411
  C      -0.133895      3.058988      7.267626
  C      -0.951179      3.939590      6.280672
  C       0.608938      0.790860      6.562786
  C       0.508152      0.741498      5.025227
  N      -0.847246      0.385943      4.667952
  H      -0.434600      3.966073      5.308342
  H      -1.006704      4.976536      6.656963
  H       0.942002      3.214901      7.100732
  H      -0.352079      3.347554      8.306947
  H       1.233723      0.020874      4.611133
  H       0.749018      1.737403      4.613210
  H       0.484293     -0.226584      6.960167
  H       1.595762      1.164928      6.884819
  H      -2.767691     -0.409987      8.562543
  H      -1.600883     -0.926785      7.338253
  H      -1.894297      1.859409      8.580752
  H      -0.623569      0.673899      8.981681
  C      -3.324498      3.907550      6.916508
  C      -3.831725      5.272813      6.439080
  O      -4.886819      5.144189      5.457031
  C      -4.588511      5.309386      4.155139
  O      -3.465830      5.528192      3.724148
  C      -5.842124      5.222689      3.308700
  N      -6.910588      4.709475      3.908987
  C      -8.054417      4.636497      3.190890
  N      -8.245797      5.033719      1.946076
  C      -7.162201      5.555431      1.305763
  C      -7.316934      5.972748     -0.039063
  C      -6.247972      6.499603     -0.726919
  C      -4.991532      6.637310     -0.092319
  C      -4.806681      6.244527      1.217157
  C      -5.882990      5.682004      1.953760
  C      -1.135759     -0.982000      4.265329
  C      -1.441354     -1.161219      2.760835
  O      -2.084001     -0.073551      2.055774
  C      -3.235266      0.471065      2.532557
  O      -3.493292      0.410752      3.791104
  C      -4.073811      1.184230      1.608959
  N      -5.251841      1.593695      2.156323
  C      -6.114952      2.228085      1.360738
  N      -5.967276      2.572885      0.083707
  C      -4.768009      2.233094     -0.484063
  C      -4.534723      2.633007     -1.821377
  C      -3.344506      2.327765     -2.455750
  C      -2.349575      1.612071     -1.765257
  C      -2.549064      1.208077     -0.452536
  C      -3.755217      1.500779      0.228307
  C      -4.320346     -0.381872      6.553030
  C      -5.314675     -0.087824      7.672528
  O      -5.855964      1.256942      7.603604
  C      -6.965592      1.397876      6.846404
  O      -7.464227      0.491402      6.201276
  C      -7.525259      2.800056      6.940166
  N      -6.787848      3.682016      7.600314
  C      -7.274474      4.940359      7.712965
  N      -8.425272      5.398285      7.263275
  C      -9.204789      4.506920      6.586682
  C     -10.450444      4.955054      6.082014
  C     -11.265157      4.090205      5.384128
  C     -10.861225      2.752371      5.164988
  C      -9.653897      2.284220      5.643245
  C      -8.792345      3.146393      6.372370
  H      -2.973132      4.038319      7.961829
  H      -4.180702      3.218942      6.967542
  H      -3.018809      5.883105      6.022275
  H      -4.306412      5.804948      7.274429
  H      -8.911746      4.197074      3.706891
  H      -8.298550      5.848184     -0.496962
  H      -6.364683      6.811493     -1.766179
  H      -4.153251      7.060930     -0.647886
  H      -3.837810      6.360550      1.692770
  H      -1.981603     -1.367172      4.853077
  H      -0.264237     -1.624823      4.484026
  H      -2.057037     -2.066269      2.625830
  H      -0.509037     -1.288872      2.195527
  H      -7.069444      2.497658      1.825485
  H      -5.327389      3.192121     -2.320894
  H      -3.175021      2.642389     -3.487313
  H      -1.407618      1.372501     -2.262272
  H      -1.764506      0.661568      0.063061
  H      -4.808636     -0.208411      5.584598
  H      -4.104409     -1.469714      6.612348
  H      -6.143499     -0.807738      7.625670
  H      -4.845116     -0.131942      8.664033
  H      -6.635926      5.648898      8.249889
  H     -10.725930      5.995067      6.259761
  H     -12.221196      4.437461      4.989137
  H     -11.510978      2.080944      4.601596
  H      -9.344395      1.258602      5.462071
  N      -1.916151      2.771900      3.542449
  H      -1.667361      2.429002      2.613107
  H      -2.216150      3.745586      3.480914
98
Coordinates from ORCA-job orca E -6652.374246314978
  N      -2.247249      3.359841      6.132073
  Mo     -2.307552      1.614089      5.175597
  N      -3.079756      0.388956      6.602540
  C      -2.191847     -0.070680      7.672831
  C      -1.270779      1.029253      8.179015
  N      -0.463785      1.633190      7.104577
  C      -0.132635      3.051605      7.314702
  C      -0.939109      3.941638      6.328045
  C       0.619096      0.798145      6.577005
  C       0.524144      0.773449      5.038932
  N      -0.829274      0.420507      4.672083
  H      -0.414504      3.974356      5.359919
  H      -0.995092      4.976669      6.709841
  H       0.945715      3.212975      7.169503
  H      -0.370159      3.328444      8.353065
  H       1.253839      0.061714      4.616733
  H       0.765408      1.775515      4.642266
  H       0.495521     -0.226230      6.956470
  H       1.604534      1.168488      6.907774
  H      -2.763059     -0.443001      8.542704
  H      -1.592856     -0.934436      7.311699
  H      -1.893334      1.828403      8.603050
  H      -0.624454      0.635695      8.987879
  C      -3.317756      3.903164      6.948092
  C      -3.833130      5.267459      6.476433
  O      -4.879490      5.138433      5.485552
  C      -4.574801      5.329990      4.188667
  O      -3.450915      5.571572      3.771626
  C      -5.817801      5.238605      3.329060
  N      -6.900492      4.751711      3.927113
  C      -8.036628      4.678639      3.196864
  N      -8.207819      5.049730      1.940989
  C      -7.109178      5.539733      1.301673
  C      -7.241116      5.922221     -0.055889
  C      -6.156345      6.415223     -0.744172
  C      -4.907055      6.555038     -0.096524
  C      -4.744471      6.196982      1.225864
  C      -5.836791      5.666984      1.963420
  C      -1.111451     -0.939044      4.237170
  C      -1.402679     -1.091332      2.727846
  O      -2.069616     -0.006187      2.039824
  C      -3.231932      0.505248      2.529522
  O      -3.475438      0.434686      3.789065
  C      -4.103556      1.191375      1.615203
  N      -5.276361      1.588817      2.182600
  C      -6.165950      2.201169      1.398685
  N      -6.051951      2.532282      0.114179
  C      -4.859497      2.204324     -0.475356
  C      -4.660328      2.590967     -1.822077
  C      -3.478178      2.297284     -2.477016
  C      -2.457306      1.606840     -1.798765
  C      -2.623257      1.216381     -0.477192
  C      -3.820052      1.497958      0.224166
  C      -4.314779     -0.376064      6.533846
  C      -5.312719     -0.087388      7.652292
  O      -5.855121      1.256169      7.585890
  C      -6.967997      1.396320      6.832946
  O      -7.464911      0.489847      6.186342
  C      -7.528194      2.797822      6.926545
  N      -6.799882      3.675591      7.602186
  C      -7.288656      4.932575      7.718297
  N      -8.436079      5.392194      7.260946
  C      -9.206189      4.505692      6.567997
  C     -10.447464      4.955265      6.053792
  C     -11.250796      4.095457      5.336819
  C     -10.839577      2.761702      5.106830
  C      -9.636971      2.291566      5.595025
  C      -8.787750      3.148076      6.345203
  H      -2.972631      4.031238      7.995806
  H      -4.169584      3.208468      6.992543
  H      -3.021903      5.886999      6.070024
  H      -4.318622      5.788249      7.312647
  H      -8.906509      4.264443      3.712881
  H      -8.218328      5.796979     -0.522908
  H      -6.255017      6.698973     -1.793356
  H      -4.055996      6.952450     -0.652093
  H      -3.781291      6.317611      1.711585
  H      -1.959358     -1.340227      4.810534
  H      -0.239019     -1.583876      4.447344
  H      -1.995547     -2.008177      2.571533
  H      -0.464370     -1.184029      2.165834
  H      -7.113046      2.464991      1.882092
  H      -5.471895      3.130812     -2.312355
  H      -3.334848      2.601261     -3.515758
  H      -1.522089      1.376283     -2.312559
  H      -1.819179      0.690728      0.030067
  H      -4.798069     -0.195849      5.564256
  H      -4.102948     -1.465009      6.587859
  H      -6.140139     -0.808548      7.601881
  H      -4.842968     -0.134564      8.643655
  H      -6.656205      5.638054      8.266303
  H     -10.728346      5.992524      6.239161
  H     -12.203231      4.444225      4.934390
  H     -11.479416      2.094648      4.527090
  H      -9.322587      1.268933      5.405938
  N      -1.945727      2.817904      3.574052
  H      -1.739135      2.496802      2.626594
  H      -2.235729      3.796050      3.548479
98
Coordinates from ORCA-job orca E -6652.375250486669
  N      -2.236904      3.361557      6.166227
  Mo     -2.294448      1.629409      5.188613
  N      -3.075376      0.390452      6.593380
  C      -2.190736     -0.086278      7.658351
  C      -1.271299      1.005072      8.187163
  N      -0.459092      1.627238      7.127934
  C      -0.134351      3.042630      7.359413
  C      -0.931123      3.942234      6.373198
  C       0.628256      0.804248      6.592804
  C       0.541880      0.806264      5.054372
  N      -0.809997      0.456480      4.677172
  H      -0.398177      3.981872      5.409494
  H      -0.989530      4.974761      6.761475
  H       0.945990      3.209469      7.235714
  H      -0.390408      3.308712      8.396331
  H       1.275484      0.103517      4.624240
  H       0.783867      1.814578      4.674431
  H       0.504750     -0.227313      6.952273
  H       1.611940      1.169550      6.934706
  H      -2.763896     -0.473825      8.520397
  H      -1.589867     -0.943793      7.285292
  H      -1.895564      1.797099      8.621948
  H      -0.630319      0.596386      8.992894
  C      -3.316447      3.895283      6.975843
  C      -3.841046      5.258466      6.508468
  O      -4.873232      5.125834      5.503659
  C      -4.556005      5.350703      4.213764
  O      -3.431005      5.627216      3.820427
  C      -5.781076      5.248950      3.332441
  N      -6.878611      4.781969      3.921232
  C      -8.002514      4.703776      3.173844
  N      -8.149512      5.047969      1.907123
  C      -7.035774      5.512388      1.275605
  C      -7.141569      5.859576     -0.093770
  C      -6.041483      6.324411     -0.776941
  C      -4.802832      6.472572     -0.111632
  C      -4.665671      6.150542      1.222999
  C      -5.773915      5.647277      1.956663
  C      -1.081848     -0.894791      4.207015
  C      -1.353685     -1.017348      2.691543
  O      -2.047908      0.062133      2.022422
  C      -3.225082      0.532065      2.525123
  O      -3.454258      0.448761      3.783641
  C      -4.131287      1.188509      1.621325
  N      -5.302543      1.557745      2.210600
  C      -6.224934      2.142547      1.443454
  N      -6.147512      2.469220      0.154697
  C      -4.958062      2.170348     -0.457587
  C      -4.796803      2.555003     -1.809937
  C      -3.620652      2.290257     -2.487674
  C      -2.567680      1.630639     -1.827909
  C      -2.696331      1.242525     -0.501269
  C      -3.885610      1.496360      0.222877
  C      -4.312855     -0.369017      6.511621
  C      -5.314380     -0.080592      7.628285
  O      -5.852589      1.263544      7.562470
  C      -6.966209      1.405835      6.810919
  O      -7.467458      0.499132      6.168073
  C      -7.531511      2.805177      6.914479
  N      -6.811898      3.677259      7.606759
  C      -7.307162      4.929928      7.737851
  N      -8.456458      5.389022      7.283601
  C      -9.217359      4.508986      6.573295
  C     -10.460636      4.957110      6.061756
  C     -11.253193      4.103739      5.325758
  C     -10.829195      2.778312      5.071525
  C      -9.625195      2.309007      5.556938
  C      -8.788023      3.158238      6.329141
  H      -2.979792      4.020816      8.026459
  H      -4.163303      3.193585      7.010022
  H      -3.031114      5.889301      6.117046
  H      -4.341318      5.765313      7.344593
  H      -8.885202      4.309979      3.684267
  H      -8.111545      5.728310     -0.574086
  H      -6.119733      6.578769     -1.835411
  H      -3.939012      6.847991     -0.662940
  H      -3.710583      6.281324      1.721269
  H      -1.932830     -1.314170      4.761707
  H      -0.207563     -1.539510      4.410630
  H      -1.917506     -1.948415      2.512144
  H      -0.407368     -1.069528      2.137949
  H      -7.167655      2.387040      1.946299
  H      -5.632413      3.070091     -2.286561
  H      -3.506929      2.592576     -3.530656
  H      -1.637694      1.422328     -2.360500
  H      -1.868226      0.741788     -0.007809
  H      -4.791017     -0.181901      5.541071
  H      -4.106481     -1.459138      6.561271
  H      -6.142542     -0.800532      7.574169
  H      -4.844225     -0.132183      8.619291
  H      -6.680386      5.631162      8.297859
  H     -10.751317      5.988521      6.264326
  H     -12.206932      4.451882      4.925581
  H     -11.459898      2.117109      4.475183
  H      -9.301709      1.292626      5.350303
  N      -1.982163      2.858358      3.605039
  H      -1.814294      2.560950      2.642243
  H      -2.270663      3.836664      3.614306
98
Coordinates from ORCA-job orca E -6652.376250738738
  N      -2.231966      3.367005      6.202342
  Mo     -2.287660      1.647987      5.201080
  N      -3.071308      0.393906      6.584135
  C      -2.187805     -0.100609      7.642548
  C      -1.269537      0.981832      8.192234
  N      -0.455419      1.622340      7.145999
  C      -0.136239      3.034659      7.398967
  C      -0.926958      3.945407      6.417388
  C       0.635528      0.811866      6.600531
  C       0.554266      0.842347      5.062189
  N      -0.797118      0.495582      4.676440
  H      -0.389118      3.993320      5.456699
  H      -0.986155      4.974354      6.814806
  H       0.945005      3.206399      7.290377
  H      -0.404787      3.287858      8.435876
  H       1.289863      0.148908      4.621022
  H       0.795300      1.857379      4.700395
  H       0.512639     -0.226769      6.939051
  H       1.617648      1.171679      6.952727
  H      -2.762156     -0.503235      8.496811
  H      -1.585928     -0.951208      7.255980
  H      -1.895253      1.765947      8.639042
  H      -0.631565      0.558513      8.992708
  C      -3.316103      3.894727      7.008814
  C      -3.845632      5.257565      6.544741
  O      -4.867505      5.120287      5.531070
  C      -4.543240      5.372180      4.247274
  O      -3.418574      5.673911      3.870766
  C      -5.755026      5.260769      3.351238
  N      -6.867291      4.822308      3.935756
  C      -7.981260      4.740361      3.175908
  N      -8.105888      5.050662      1.897801
  C      -6.976672      5.480712      1.269885
  C      -7.057774      5.786208     -0.111229
  C      -5.942362      6.216301     -0.791984
  C      -4.712241      6.370963     -0.112310
  C      -4.599020      6.089658      1.233632
  C      -5.723588      5.621522      1.965679
  C      -1.056942     -0.847161      4.171922
  C      -1.314347     -0.937224      2.651760
  O      -2.037139      0.136558      2.007305
  C      -3.226399      0.565688      2.524770
  O      -3.439454      0.469221      3.783009
  C      -4.160853      1.197476      1.632004
  N      -5.328502      1.547685      2.240295
  C      -6.276645      2.109072      1.487346
  N      -6.230460      2.425910      0.194464
  C      -5.046794      2.144508     -0.437677
  C      -4.919229      2.518862     -1.796570
  C      -3.751848      2.270471     -2.494880
  C      -2.673801      1.636806     -1.850404
  C      -2.769368      1.258888     -0.518048
  C      -3.948459      1.498422      0.226971
  C      -4.309235     -0.364112      6.490108
  C      -5.314100     -0.085702      7.607101
  O      -5.854776      1.257175      7.546568
  C      -6.969426      1.400896      6.796871
  O      -7.470548      0.497449      6.149603
  C      -7.533231      2.801703      6.903027
  N      -6.821933      3.665720      7.613970
  C      -7.317125      4.917370      7.751661
  N      -8.460387      5.381912      7.287943
  C      -9.211917      4.510940      6.557567
  C     -10.448436      4.965329      6.034446
  C     -11.230546      4.121458      5.277289
  C     -10.802953      2.799402      5.011446
  C      -9.606084      2.323811      5.507674
  C      -8.780329      3.162988      6.303048
  H      -2.983676      4.017965      8.060900
  H      -4.160479      3.189569      7.035242
  H      -3.036394      5.895900      6.164466
  H      -4.355542      5.754789      7.380767
  H      -8.877381      4.375252      3.684566
  H      -8.021745      5.650744     -0.602123
  H      -6.001772      6.437268     -1.859054
  H      -3.835663      6.719046     -0.661335
  H      -3.650524      6.228316      1.742344
  H      -1.909198     -1.285127      4.709526
  H      -0.179353     -1.489822      4.367422
  H      -1.847697     -1.881460      2.448197
  H      -0.362193     -0.947092      2.105925
  H      -7.213038      2.344076      2.006459
  H      -5.773651      3.012754     -2.261966
  H      -3.664768      2.565034     -3.542587
  H      -1.751114      1.440591     -2.399863
  H      -1.922791      0.777526     -0.036872
  H      -4.785041     -0.165899      5.520783
  H      -4.102551     -1.454310      6.528403
  H      -6.139225     -0.808444      7.546365
  H      -4.844216     -0.142660      8.597892
  H      -6.696851      5.612238      8.326529
  H     -10.742101      5.994137      6.245585
  H     -12.178849      4.474523      4.868671
  H     -11.425018      2.146397      4.397363
  H      -9.279567      1.310166      5.292816
  N      -2.025875      2.904897      3.636606
  H      -1.894786      2.631669      2.660824
  H      -2.306118      3.884847      3.682573
98
Coordinates from ORCA-job orca E -6652.377254626276
  N      -2.225122      3.371614      6.231576
  Mo     -2.279203      1.664093      5.208826
  N      -3.069601      0.401455      6.572103
  C      -2.188904     -0.109938      7.626337
  C      -1.269302      0.962655      8.193829
  N      -0.451638      1.616025      7.158907
  C      -0.135062      3.025373      7.429039
  C      -0.919965      3.946602      6.452326
  C       0.641583      0.814252      6.606460
  C       0.567316      0.871089      5.068827
  N      -0.783607      0.528419      4.673427
  H      -0.379163      4.001899      5.493703
  H      -0.978264      4.971831      6.859278
  H       0.946936      3.199334      7.331542
  H      -0.412608      3.267250      8.466048
  H       1.303156      0.184764      4.617628
  H       0.809589      1.891781      4.724850
  H       0.515746     -0.230068      6.925837
  H       1.622025      1.166577      6.970752
  H      -2.767083     -0.521911      8.473422
  H      -1.588957     -0.956856      7.229645
  H      -1.894988      1.741482      8.649875
  H      -0.635485      0.525993      8.990290
  C      -3.311876      3.894354      7.037003
  C      -3.847259      5.258352      6.580886
  O      -4.860375      5.120333      5.559367
  C      -4.534169      5.412577      4.284353
  O      -3.415331      5.755048      3.925297
  C      -5.732832      5.284634      3.374453
  N      -6.856633      4.868490      3.953653
  C      -7.960370      4.777548      3.182225
  N      -8.064677      5.054967      1.894447
  C      -6.922276      5.455826      1.271410
  C      -6.979900      5.717972     -0.120016
  C      -5.850780      6.115834     -0.797357
  C      -4.629050      6.280091     -0.104023
  C      -4.538523      6.041171      1.251572
  C      -5.678349      5.607219      1.980868
  C      -1.030198     -0.805325      4.135712
  C      -1.271758     -0.862697      2.611669
  O      -2.024287      0.201817      1.991260
  C      -3.224632      0.589979      2.521128
  O      -3.419968      0.484168      3.780626
  C      -4.183459      1.198470      1.639119
  N      -5.346725      1.534131      2.265524
  C      -6.315820      2.077239      1.526805
  N      -6.296680      2.385383      0.230910
  C      -5.120194      2.116609     -0.419648
  C      -5.022541      2.483930     -1.783088
  C      -3.865226      2.247717     -2.501393
  C      -2.766827      1.633305     -1.873028
  C      -2.832351      1.263675     -0.536604
  C      -4.000344      1.492518      0.228997
  C      -4.308832     -0.354605      6.468653
  C      -5.315358     -0.085091      7.586124
  O      -5.860345      1.256368      7.529724
  C      -6.977555      1.398207      6.783822
  O      -7.480617      0.496096      6.136731
  C      -7.540272      2.800744      6.890443
  N      -6.835228      3.659359      7.614155
  C      -7.331362      4.910097      7.755803
  N      -8.470208      5.377482      7.284780
  C      -9.214391      4.512108      6.540669
  C     -10.446496      4.970200      6.009601
  C     -11.221455      4.132372      5.239026
  C     -10.790791      2.812642      4.965876
  C      -9.598426      2.333811      5.469077
  C      -8.780945      3.166449      6.279701
  H      -2.981046      4.013785      8.090024
  H      -4.153754      3.185941      7.056461
  H      -3.040405      5.906808      6.213571
  H      -4.365848      5.742338      7.419400
  H      -8.867918      4.437290      3.688159
  H      -7.937310      5.574783     -0.621161
  H      -5.892426      6.302109     -1.871727
  H      -3.740843      6.601874     -0.650291
  H      -3.596338      6.189244      1.769730
  H      -1.884456     -1.260715      4.655118
  H      -0.149457     -1.444858      4.326455
  H      -1.770346     -1.820174      2.381765
  H      -0.313681     -0.827965      2.077108
  H      -7.245596      2.306634      2.060321
  H      -5.891805      2.963389     -2.235599
  H      -3.802220      2.537309     -3.552141
  H      -1.852094      1.446130     -2.438552
  H      -1.970352      0.796763     -0.068897
  H      -4.782709     -0.145980      5.500584
  H      -4.100585     -1.444420      6.496234
  H      -6.137206     -0.811054      7.520773
  H      -4.845979     -0.145150      8.576908
  H      -6.716902      5.601026      8.341479
  H     -10.742591      5.997136      6.226165
  H     -12.166319      4.488038      4.824914
  H     -11.407009      2.165115      4.340343
  H      -9.269016      1.322070      5.249794
  N      -2.067795      2.940443      3.658330
  H      -1.975398      2.685137      2.673247
  H      -2.343645      3.919669      3.734045
98
Coordinates from ORCA-job orca E -6652.378265280866
  N      -2.222365      3.374709      6.256448
  Mo     -2.271013      1.678451      5.212304
  N      -3.069111      0.408486      6.559268
  C      -2.192243     -0.117573      7.610786
  C      -1.272826      0.945512      8.193643
  N      -0.451992      1.610556      7.168964
  C      -0.138626      3.017378      7.456482
  C      -0.918164      3.947359      6.484361
  C       0.645393      0.817492      6.611792
  C       0.579891      0.899301      5.075813
  N      -0.767782      0.557087      4.666843
  H      -0.374449      4.011172      5.527931
  H      -0.975895      4.968863      6.900982
  H       0.943819      3.193969      7.368363
  H      -0.424795      3.246586      8.493789
  H       1.318434      0.221845      4.615858
  H       0.822014      1.926086      4.750598
  H       0.517234     -0.231744      6.913937
  H       1.622590      1.164396      6.989857
  H      -2.775651     -0.537087      8.450443
  H      -1.594111     -0.961209      7.205216
  H      -1.899552      1.719205      8.657075
  H      -0.641986      0.498528      8.986640
  C      -3.312346      3.888739      7.061861
  C      -3.854691      5.250432      6.610459
  O      -4.855135      5.103896      5.577805
  C      -4.524182      5.423460      4.311625
  O      -3.409926      5.794247      3.967151
  C      -5.713572      5.286603      3.389475
  N      -6.848746      4.899491      3.965076
  C      -7.946448      4.810092      3.185580
  N      -8.033592      5.062988      1.891366
  C      -6.878078      5.430148      1.271864
  C      -6.917128      5.661062     -0.125953
  C      -5.774457      6.022977     -0.800455
  C      -4.556518      6.181417     -0.097873
  C      -4.483798      5.973362      1.263726
  C      -5.638789      5.576995      1.990432
  C      -0.998995     -0.766190      4.097552
  C      -1.225513     -0.789943      2.571460
  O      -2.008126      0.264982      1.974896
  C      -3.216107      0.613798      2.514691
  O      -3.395906      0.498035      3.776478
  C      -4.196030      1.202943      1.644700
  N      -5.355865      1.524493      2.286692
  C      -6.342424      2.050538      1.559854
  N      -6.346460      2.349276      0.261364
  C      -5.177026      2.092281     -0.405091
  C      -5.107041      2.450362     -1.772920
  C      -3.958823      2.224922     -2.508735
  C      -2.841842      1.630890     -1.893656
  C      -2.879615      1.271433     -0.553531
  C      -4.037469      1.490228      0.230602
  C      -4.310375     -0.343935      6.447300
  C      -5.318101     -0.080522      7.563585
  O      -5.864266      1.261647      7.511420
  C      -6.983029      1.404912      6.768264
  O      -7.488682      0.504967      6.120544
  C      -7.546074      2.807551      6.882061
  N      -6.847627      3.659068      7.620435
  C      -7.347617      4.907375      7.772504
  N      -8.484151      5.377462      7.299243
  C      -9.220840      4.519010      6.539264
  C     -10.450460      4.981116      6.005814
  C     -11.218589      4.151612      5.219360
  C     -10.782312      2.836664      4.931721
  C      -9.592192      2.354550      5.436969
  C      -8.782646      3.177888      6.264668
  H      -2.983683      4.006038      8.116006
  H      -4.150097      3.175422      7.076452
  H      -3.051566      5.910098      6.255786
  H      -4.386371      5.723812      7.447121
  H      -8.864898      4.497517      3.689557
  H      -7.871575      5.521848     -0.633718
  H      -5.801917      6.184073     -1.879280
  H      -3.657134      6.474310     -0.642153
  H      -3.544781      6.119243      1.788602
  H      -1.854547     -1.239367      4.598894
  H      -0.114739     -1.401927      4.284150
  H      -1.688899     -1.757461      2.310785
  H      -0.263639     -0.710004      2.048052
  H      -7.266735      2.273936      2.105524
  H      -5.990455      2.914147     -2.213997
  H      -3.917828      2.507479     -3.562488
  H      -1.934094      1.451581     -2.472860
  H      -2.003337      0.819837     -0.097434
  H      -4.780757     -0.125016      5.479648
  H      -4.102319     -1.433766      6.465297
  H      -6.139507     -0.806599      7.493528
  H      -4.852417     -0.143659      8.555946
  H      -6.738958      5.593134      8.370363
  H     -10.750270      6.004603      6.233451
  H     -12.161611      4.510079      4.803511
  H     -11.392780      2.196466      4.293151
  H      -9.258090      1.346521      5.207761
  N      -2.104203      2.975079      3.675289
  H      -2.049356      2.733363      2.684038
  H      -2.369982      3.954533      3.775377
98
Coordinates from ORCA-job orca E -6652.379275371936
  N      -2.215906      3.376813      6.272074
  Mo     -2.259782      1.687293      5.211885
  N      -3.069794      0.418425      6.547619
  C      -2.198166     -0.119552      7.599354
  C      -1.276275      0.935327      8.192136
  N      -0.451143      1.604128      7.173263
  C      -0.135979      3.009326      7.471216
  C      -0.911442      3.945862      6.503272
  C       0.649404      0.813185      6.617815
  C       0.595344      0.914049      5.084260
  N      -0.748249      0.571688      4.660113
  H      -0.367404      4.015839      5.547496
  H      -0.965687      4.964579      6.927815
  H       0.946931      3.184812      7.386198
  H      -0.425811      3.229563      8.509168
  H       1.336346      0.242765      4.619164
  H       0.839963      1.945213      4.775211
  H       0.514589     -0.238700      6.908190
  H       1.622951      1.153433      7.011325
  H      -2.789405     -0.540063      8.432821
  H      -1.604637     -0.963533      7.188549
  H      -1.902277      1.707611      8.659027
  H      -0.648136      0.481769      8.983431
  C      -3.307397      3.883306      7.079633
  C      -3.862582      5.241596      6.637129
  O      -4.853970      5.090374      5.595117
  C      -4.527823      5.454876      4.341810
  O      -3.426290      5.872189      4.011359
  C      -5.710344      5.305584      3.408542
  N      -6.852697      4.938737      3.979859
  C      -7.945554      4.848451      3.192766
  N      -8.018789      5.084034      1.894532
  C      -6.853399      5.426169      1.279217
  C      -6.876983      5.632376     -0.122978
  C      -5.722703      5.962727     -0.793661
  C      -4.507467      6.113239     -0.083369
  C      -4.449584      5.931257      1.282400
  C      -5.618148      5.569118      2.005751
  C      -0.961910     -0.741941      4.064602
  C      -1.173782     -0.735922      2.538401
  O      -1.987779      0.306162      1.963232
  C      -3.199030      0.620710      2.511698
  O      -3.365148      0.498631      3.776043
  C      -4.196865      1.195758      1.654103
  N      -5.350926      1.509351      2.312284
  C      -6.351060      2.025933      1.598441
  N      -6.376051      2.317072      0.298166
  C      -5.216464      2.065105     -0.384864
  C      -5.172878      2.415927     -1.756002
  C      -4.036009      2.195296     -2.510502
  C      -2.904212      1.613969     -1.910393
  C      -2.915356      1.262774     -0.567795
  C      -4.060672      1.476762      0.236609
  C      -4.312929     -0.330928      6.427192
  C      -5.321563     -0.074778      7.541454
  O      -5.869877      1.268367      7.494688
  C      -6.989551      1.412663      6.753565
  O      -7.495828      0.514933      6.103596
  C      -7.553386      2.814697      6.873929
  N      -6.862884      3.660451      7.625745
  C      -7.367861      4.906640      7.784764
  N      -8.501416      5.378413      7.306538
  C      -9.229383      4.524500      6.531795
  C     -10.455269      4.989401      5.992789
  C     -11.215308      4.166176      5.191260
  C     -10.772631      2.855401      4.893691
  C      -9.585506      2.371482      5.404322
  C      -8.785443      3.187494      6.247924
  H      -2.977669      3.999793      8.133839
  H      -4.139196      3.163185      7.093222
  H      -3.067832      5.917336      6.294491
  H      -4.406614      5.699953      7.474654
  H      -8.871708      4.554891      3.693392
  H      -7.828745      5.496897     -0.636704
  H      -5.737909      6.102627     -1.875604
  H      -3.598601      6.379006     -0.625880
  H      -3.512760      6.071703      1.812851
  H      -1.818512     -1.231438      4.548678
  H      -0.074152     -1.372916      4.250165
  H      -1.600585     -1.711591      2.246686
  H      -0.210281     -0.611262      2.025837
  H      -7.267722      2.249518      2.157231
  H      -6.067844      2.870631     -2.182975
  H      -4.015899      2.472388     -3.566318
  H      -2.004838      1.437885     -2.503588
  H      -2.027238      0.820925     -0.125336
  H      -4.778652     -0.101432      5.459531
  H      -4.104035     -1.420536      6.435150
  H      -6.143024     -0.800418      7.466243
  H      -4.862245     -0.140300      8.536679
  H      -6.765728      5.588525      8.393780
  H     -10.759075      6.009969      6.228268
  H     -12.155743      4.526248      4.771036
  H     -11.376248      2.221138      4.242789
  H      -9.245363      1.366956      5.168135
  N      -2.138922      2.989143      3.674862
  H      -2.120559      2.745890      2.682718
  H      -2.396368      3.968930      3.782787
98
Coordinates from ORCA-job orca E -6652.380273934296
  N      -2.208068      3.380219      6.296798
  Mo     -2.249533      1.704456      5.215459
  N      -3.070813      0.426495      6.536306
  C      -2.204373     -0.126101      7.584385
  C      -1.281904      0.917356      8.191752
  N      -0.452267      1.596408      7.183676
  C      -0.136316      2.997567      7.501050
  C      -0.904932      3.945101      6.538785
  C       0.651404      0.811404      6.624464
  C       0.608038      0.938658      5.093998
  N      -0.730925      0.599337      4.652953
  H      -0.355983      4.024342      5.586314
  H      -0.957715      4.960465      6.972208
  H       0.947501      3.172469      7.426579
  H      -0.434961      3.205796      8.539029
  H       1.354850      0.277764      4.622935
  H       0.854607      1.975261      4.804781
  H       0.511753     -0.244550      6.897429
  H       1.622312      1.143350      7.031755
  H      -2.800513     -0.554771      8.410232
  H      -1.612525     -0.966761      7.164193
  H      -1.907367      1.685401      8.666334
  H      -0.656408      0.453106      8.978958
  C      -3.305097      3.874819      7.103191
  C      -3.868562      5.228911      6.662715
  O      -4.842624      5.068507      5.604000
  C      -4.513575      5.458692      4.360033
  O      -3.419461      5.906375      4.044450
  C      -5.686180      5.299773      3.413264
  N      -6.839797      4.963817      3.979687
  C      -7.926320      4.873156      3.181734
  N      -7.981385      5.080901      1.878389
  C      -6.803987      5.388181      1.267847
  C      -6.809472      5.560320     -0.138999
  C      -5.642269      5.852189     -0.805019
  C      -4.431949      5.997304     -0.086008
  C      -4.391103      5.848685      1.284594
  C      -5.574000      5.527444      2.004925
  C      -0.934417     -0.700205      4.025556
  C      -1.132851     -0.660013      2.500006
  O      -1.974482      0.373859      1.945026
  C      -3.187580      0.653939      2.503959
  O      -3.340995      0.519803      3.769024
  C      -4.207787      1.212140      1.661416
  N      -5.358858      1.504801      2.334920
  C      -6.378905      1.999312      1.633723
  N      -6.429602      2.282258      0.332033
  C      -5.275992      2.050055     -0.367458
  C      -5.261674      2.389726     -1.742050
  C      -4.131860      2.187433     -2.512687
  C      -2.978513      1.635867     -1.925480
  C      -2.961231      1.294967     -0.580275
  C      -4.098004      1.490614      0.240672
  C      -4.315947     -0.316513      6.402654
  C      -5.325792     -0.065793      7.516060
  O      -5.871537      1.278827      7.476496
  C      -6.993279      1.427106      6.739234
  O      -7.500546      0.530648      6.087918
  C      -7.559899      2.825992      6.869907
  N      -6.877632      3.665351      7.635779
  C      -7.388706      4.907821      7.806546
  N      -8.522871      5.380327      7.329717
  C      -9.242488      4.532717      6.539767
  C     -10.468355      4.997971      6.001822
  C     -11.219162      4.181703      5.183934
  C     -10.765546      2.879058      4.868016
  C      -9.577980      2.394875      5.377847
  C      -8.788720      3.202201      6.239723
  H      -2.980544      3.989008      8.159345
  H      -4.131500      3.148265      7.112693
  H      -3.078019      5.916702      6.334241
  H      -4.431211      5.676630      7.493909
  H      -8.861779      4.604434      3.678434
  H      -7.758389      5.428568     -0.659058
  H      -5.642946      5.964769     -1.890320
  H      -3.512702      6.230964     -0.625905
  H      -3.457718      5.985731      1.821333
  H      -1.792042     -1.205710      4.490857
  H      -0.045523     -1.332432      4.202606
  H      -1.530203     -1.638028      2.176441
  H      -0.170322     -0.494405      1.997192
  H      -7.291266      2.206934      2.206018
  H      -6.173556      2.820292     -2.158006
  H      -4.133938      2.455584     -3.571054
  H      -2.084598      1.473742     -2.530944
  H      -2.057068      0.876020     -0.148034
  H      -4.776072     -0.076299      5.435031
  H      -4.112357     -1.407308      6.401128
  H      -6.149793     -0.788054      7.436128
  H      -4.869428     -0.137124      8.512369
  H      -6.791454      5.584884      8.425822
  H     -10.779563      6.013138      6.250771
  H     -12.159779      4.542058      4.764240
  H     -11.360843      2.251182      4.203309
  H      -9.230017      1.396308      5.127974
  N      -2.169994      3.028205      3.698399
  H      -2.188797      2.797333      2.703271
  H      -2.416794      4.007923      3.826228
98
Coordinates from ORCA-job orca E -6652.381277530875
  N      -2.200458      3.385225      6.319547
  Mo     -2.239421      1.721935      5.219751
  N      -3.070040      0.433986      6.525245
  C      -2.208427     -0.131293      7.570033
  C      -1.285722      0.903792      8.191305
  N      -0.451777      1.592160      7.192737
  C      -0.134061      2.989130      7.526484
  C      -0.898679      3.947322      6.571759
  C       0.654466      0.811829      6.631286
  C       0.622157      0.963396      5.103861
  N      -0.713001      0.628316      4.647331
  H      -0.345466      4.036242      5.622372
  H      -0.951612      4.959127      7.013661
  H       0.950418      3.162363      7.459343
  H      -0.437740      3.187572      8.565006
  H       1.375397      0.312272      4.629147
  H       0.871109      2.004265      4.832320
  H       0.509328     -0.247382      6.888044
  H       1.623300      1.134535      7.051119
  H      -2.808424     -0.568119      8.388808
  H      -1.616624     -0.968393      7.142324
  H      -1.910607      1.667800      8.673030
  H      -0.662587      0.430058      8.974702
  C      -3.301791      3.870025      7.125805
  C      -3.877006      5.217952      6.685473
  O      -4.839062      5.047158      5.616598
  C      -4.513248      5.463404      4.381100
  O      -3.426749      5.936397      4.075271
  C      -5.678635      5.298880      3.426909
  N      -6.843409      4.998971      3.990639
  C      -7.925202      4.914373      3.183406
  N      -7.964085      5.097178      1.876284
  C      -6.774992      5.365226      1.269285
  C      -6.763714      5.507096     -0.140505
  C      -5.583373      5.755942     -0.801263
  C      -4.376669      5.887023     -0.074776
  C      -4.352106      5.768579      1.299175
  C      -5.549121      5.492593      2.015071
  C      -0.906172     -0.658707      3.991827
  C      -1.093263     -0.590867      2.467651
  O      -1.962010      0.431379      1.927607
  C      -3.175386      0.682100      2.497624
  O      -3.316811      0.538789      3.762607
  C      -4.215015      1.223815      1.667304
  N      -5.360928      1.505686      2.353769
  C      -6.396915      1.981621      1.662833
  N      -6.471166      2.250709      0.359074
  C      -5.324592      2.027379     -0.355182
  C      -5.334783      2.349668     -1.733843
  C      -4.212186      2.156512     -2.517708
  C      -3.041529      1.632556     -1.939803
  C      -3.000568      1.308119     -0.590950
  C      -4.129249      1.494072      0.242777
  C      -4.315208     -0.304061      6.371628
  C      -5.331097     -0.066951      7.482755
  O      -5.875310      1.278372      7.454379
  C      -6.995203      1.435942      6.715932
  O      -7.501710      0.544770      6.056162
  C      -7.563520      2.831429      6.861508
  N      -6.890099      3.659393      7.647114
  C      -7.404313      4.898367      7.833069
  N      -8.535848      5.376568      7.355207
  C      -9.246794      4.541243      6.544732
  C     -10.469280      5.012330      6.004821
  C     -11.210016      4.208273      5.165794
  C     -10.748864      2.913648      4.829560
  C      -9.564275      2.423685      5.340955
  C      -8.786163      3.217104      6.225661
  H      -2.979235      3.985871      8.182218
  H      -4.121974      3.136050      7.135769
  H      -3.092703      5.916782      6.364960
  H      -4.453999      5.656613      7.511608
  H      -8.870223      4.676160      3.677770
  H      -7.710784      5.385681     -0.666378
  H      -5.570594      5.843990     -1.888737
  H      -3.447251      6.085013     -0.611460
  H      -3.421297      5.897062      1.842484
  H      -1.762973     -1.179729      4.440560
  H      -0.015146     -1.290863      4.159800
  H      -1.462396     -1.571008      2.118515
  H      -0.133606     -0.387044      1.973904
  H      -7.302230      2.184734      2.247991
  H      -6.259545      2.759674     -2.141982
  H      -4.232744      2.411043     -3.579237
  H      -2.152990      1.477989     -2.555082
  H      -2.083823      0.910058     -0.165536
  H      -4.768073     -0.049157      5.404637
  H      -4.115582     -1.395657      6.355437
  H      -6.155479     -0.787211      7.391004
  H      -4.880098     -0.149170      8.480689
  H      -6.812272      5.566151      8.467154
  H     -10.785858      6.021898      6.269138
  H     -12.148185      4.573245      4.744591
  H     -11.335321      2.296141      4.147501
  H      -9.211387      1.430981      5.075296
  N      -2.202688      3.061408      3.720222
  H      -2.256955      2.839711      2.724146
  H      -2.438025      4.041713      3.863868
98
Coordinates from ORCA-job orca E -6652.382302346715
  N      -2.189873      3.392162      6.338332
  Mo     -2.227109      1.739729      5.222375
  N      -3.069153      0.442434      6.512064
  C      -2.214688     -0.135735      7.555003
  C      -1.291323      0.891725      8.190821
  N      -0.450925      1.587302      7.201943
  C      -0.129571      2.979691      7.550691
  C      -0.888532      3.949918      6.602823
  C       0.657499      0.809276      6.640730
  C       0.639081      0.983865      5.115964
  N      -0.692927      0.656618      4.642285
  H      -0.329273      4.047123      5.657634
  H      -0.942064      4.958136      7.052507
  H       0.955738      3.148995      7.490479
  H      -0.437006      3.170112      8.589706
  H       1.398500      0.340836      4.639917
  H       0.892521      2.027928      4.861403
  H       0.504784     -0.252501      6.881465
  H       1.624436      1.120595      7.073693
  H      -2.819652     -0.579303      8.366494
  H      -1.622422     -0.970222      7.122667
  H      -1.915112      1.652963      8.678164
  H      -0.672384      0.408505      8.971639
  C      -3.294718      3.869383      7.145277
  C      -3.882788      5.211887      6.706543
  O      -4.836358      5.033287      5.630805
  C      -4.518540      5.479745      4.404100
  O      -3.442216      5.981562      4.107177
  C      -5.677465      5.310170      3.445791
  N      -6.852189      5.046152      4.007588
  C      -7.928915      4.965324      3.191512
  N      -7.952990      5.120182      1.881140
  C      -6.753493      5.348898      1.277414
  C      -6.726460      5.457738     -0.134536
  C      -5.534048      5.661450     -0.789571
  C      -4.331057      5.778571     -0.055952
  C      -4.322326      5.694268      1.320702
  C      -5.532269      5.466609      2.031277
  C      -0.876539     -0.618780      3.960392
  C      -1.052851     -0.526705      2.437414
  O      -1.947915      0.481214      1.907948
  C      -3.160377      0.707772      2.489776
  O      -3.289322      0.559014      3.754744
  C      -4.217619      1.234791      1.671361
  N      -5.355537      1.512523      2.371841
  C      -6.406132      1.973716      1.692587
  N      -6.505019      2.225937      0.387137
  C      -5.367522      2.003885     -0.343143
  C      -5.401886      2.306779     -1.725354
  C      -4.288673      2.117037     -2.523432
  C      -3.102454      1.617463     -1.956409
  C      -3.037978      1.311948     -0.603870
  C      -4.157138      1.493505      0.242907
  C      -4.313991     -0.290156      6.335620
  C      -5.337469     -0.070144      7.444539
  O      -5.881521      1.274763      7.429769
  C      -7.000424      1.440821      6.691568
  O      -7.504235      0.556927      6.019433
  C      -7.568907      2.833810      6.849534
  N      -6.903249      3.650408      7.653705
  C      -7.419110      4.886142      7.853502
  N      -8.547489      5.370387      7.373983
  C      -9.250870      4.547757      6.544844
  C     -10.470268      5.024610      6.003089
  C     -11.201964      4.232281      5.145482
  C     -10.734792      2.945042      4.790879
  C      -9.553118      2.449274      5.303291
  C      -8.784990      3.229534      6.208407
  H      -2.971707      3.987507      8.200932
  H      -4.109120      3.128514      7.157005
  H      -3.105198      5.921002      6.392223
  H      -4.471113      5.640692      7.529853
  H      -8.882196      4.757551      3.683950
  H      -7.671341      5.345815     -0.666283
  H      -5.508696      5.722422     -1.878565
  H      -3.392307      5.938629     -0.588864
  H      -3.394013      5.815222      1.870335
  H      -1.731719     -1.154687      4.393732
  H       0.017012     -1.250132      4.119276
  H      -1.393330     -1.509101      2.066455
  H      -0.096795     -0.285608      1.954146
  H      -7.301824      2.179202      2.291715
  H      -6.337409      2.700352     -2.124946
  H      -4.327778      2.356399     -3.587927
  H      -2.220789      1.466657     -2.582274
  H      -2.110022      0.932642     -0.185946
  H      -4.759937     -0.018089      5.370480
  H      -4.117968     -1.382164      6.301617
  H      -6.160809     -0.789387      7.338446
  H      -4.890978     -0.165957      8.443208
  H      -6.831756      5.544457      8.501527
  H     -10.791557      6.028892      6.281212
  H     -12.137853      4.601934      4.723310
  H     -11.313361      2.337265      4.093578
  H      -9.196883      1.461711      5.023582
  N      -2.231541      3.090990      3.740151
  H      -2.319145      2.876327      2.744524
  H      -2.454561      4.072014      3.897339
98
Coordinates from ORCA-job orca E -6652.383334767008
  N      -2.179780      3.398285      6.358105
  Mo     -2.215153      1.756891      5.225883
  N      -3.067119      0.450871      6.499539
  C      -2.219938     -0.140566      7.540255
  C      -1.295912      0.878729      8.189963
  N      -0.449679      1.581385      7.210598
  C      -0.125462      2.968977      7.574803
  C      -0.878776      3.951371      6.634048
  C       0.660987      0.806744      6.648673
  C       0.655703      1.005238      5.126902
  N      -0.673448      0.686634      4.637149
  H      -0.313796      4.056805      5.693039
  H      -0.933257      4.955448      7.092356
  H       0.960538      3.135076      7.520565
  H      -0.435857      3.150513      8.614529
  H       1.419593      0.369991      4.647666
  H       0.913138      2.052532      4.890449
  H       0.501479     -0.257759      6.872015
  H       1.625742      1.106627      7.094652
  H      -2.829876     -0.589812      8.344930
  H      -1.627609     -0.972873      7.103983
  H      -1.918791      1.637224      8.682624
  H      -0.681404      0.385998      8.968222
  C      -3.288161      3.869662      7.164397
  C      -3.888070      5.206976      6.725591
  O      -4.834098      5.019522      5.644394
  C      -4.524201      5.493674      4.426157
  O      -3.458573      6.023208      4.138540
  C      -5.676042      5.318339      3.463398
  N      -6.860249      5.089257      4.021100
  C      -7.930922      5.012674      3.195979
  N      -7.940274      5.141947      1.883041
  C      -6.730691      5.332630      1.285119
  C      -6.687581      5.411289     -0.128119
  C      -5.483677      5.569577     -0.775036
  C      -4.284810      5.669415     -0.032374
  C      -4.292202      5.617364      1.345879
  C      -5.514744      5.438738      2.047905
  C      -0.846039     -0.577095      3.929411
  C      -1.013540     -0.461071      2.407863
  O      -1.934886      0.529588      1.888085
  C      -3.146244      0.732244      2.481963
  O      -3.262102      0.577988      3.746397
  C      -4.220702      1.244146      1.675780
  N      -5.350183      1.515139      2.391900
  C      -6.416431      1.960727      1.726492
  N      -6.540517      2.196873      0.420462
  C      -5.412499      1.978715     -0.326545
  C      -5.472827      2.265320     -1.710907
  C      -4.370145      2.082297     -2.524814
  C      -3.167594      1.606931     -1.971898
  C      -3.077631      1.317632     -0.617069
  C      -4.186396      1.491975      0.244532
  C      -4.311517     -0.276758      6.302692
  C      -5.343108     -0.072108      7.407983
  O      -5.887577      1.272277      7.405132
  C      -7.003819      1.445829      6.664600
  O      -7.505685      0.569378      5.981226
  C      -7.572983      2.836945      6.834524
  N      -6.914723      3.642426      7.656517
  C      -7.432435      4.874834      7.869199
  N      -8.557568      5.364637      7.387600
  C      -9.253123      4.554354      6.540561
  C     -10.469361      5.037046      5.996302
  C     -11.192062      4.256832      5.120501
  C     -10.719105      2.976747      4.748477
  C      -9.540700      2.475246      5.262658
  C      -8.782617      3.242184      6.187600
  H      -2.964489      3.991507      8.219187
  H      -4.097115      3.122595      7.177463
  H      -3.116686      5.924898      6.416484
  H      -4.485613      5.627135      7.546803
  H      -8.892171      4.834835      3.684875
  H      -7.629507      5.310708     -0.667216
  H      -5.445977      5.605114     -1.864671
  H      -3.336941      5.790652     -0.559258
  H      -3.366326      5.727810      1.902515
  H      -1.698136     -1.128780      4.348577
  H       0.051763     -1.204666      4.079856
  H      -1.323455     -1.445885      2.016979
  H      -0.061444     -0.182763      1.936971
  H      -7.302393      2.167790      2.339750
  H      -6.419357      2.643036     -2.099574
  H      -4.429583      2.309121     -3.591106
  H      -2.293786      1.462422     -2.610038
  H      -2.137716      0.957299     -0.209287
  H      -4.751082      0.011341      5.339438
  H      -4.117363     -1.368501      6.252324
  H      -6.164609     -0.790975      7.287158
  H      -4.901675     -0.180663      8.407536
  H      -6.850539      5.524200      8.531048
  H     -10.795248      6.036134      6.287438
  H     -12.125455      4.631307      4.697004
  H     -11.289862      2.378941      4.036316
  H      -9.180923      1.492785      4.969938
  N      -2.264152      3.119064      3.761518
  H      -2.385784      2.912109      2.767589
  H      -2.476628      4.099557      3.933640
98
Coordinates from ORCA-job orca E -6652.384346326975
  N      -2.171197      3.403864      6.375722
  Mo     -2.204451      1.772166      5.228852
  N      -3.064235      0.458159      6.487567
  C      -2.224956     -0.146220      7.526215
  C      -1.300807      0.865578      8.188685
  N      -0.449624      1.574663      7.217986
  C      -0.122991      2.957470      7.597331
  C      -0.870313      3.951701      6.663279
  C       0.663734      0.804054      6.655601
  C       0.671709      1.026617      5.137070
  N      -0.654483      0.717029      4.631081
  H      -0.299187      4.064720      5.726891
  H      -0.926334      4.951274      7.130508
  H       0.963560      3.120949      7.547411
  H      -0.434998      3.129888      8.638018
  H       1.439048      0.399111      4.653568
  H       0.932309      2.077209      4.919857
  H       0.498104     -0.263174      6.860518
  H       1.625740      1.092782      7.114795
  H      -2.839987     -0.599654      8.324722
  H      -1.632508     -0.977009      7.087652
  H      -1.923296      1.621602      8.685570
  H      -0.690675      0.364449      8.964905
  C      -3.283288      3.871556      7.179756
  C      -3.894024      5.204241      6.739908
  O      -4.834007      5.008505      5.654729
  C      -4.532271      5.509320      4.444867
  O      -3.478643      6.066678      4.166473
  C      -5.676928      5.328229      3.478084
  N      -6.869445      5.131207      4.030282
  C      -7.933542      5.059725      3.196242
  N      -7.929132      5.168787      1.881543
  C      -6.710312      5.325109      1.291289
  C      -6.651511      5.380755     -0.122324
  C      -5.437062      5.495093     -0.759082
  C      -4.242458      5.571579     -0.005971
  C      -4.265599      5.546598      1.372823
  C      -5.499993      5.416261      2.063257
  C      -0.813657     -0.536094      3.899429
  C      -0.975531     -0.399298      2.379354
  O      -1.923555      0.569408      1.866478
  C      -3.132121      0.751515      2.473923
  O      -3.234147      0.593184      3.737558
  C      -4.222950      1.248195      1.679518
  N      -5.343428      1.514393      2.411232
  C      -6.424144      1.945657      1.759396
  N      -6.571396      2.164747      0.453290
  C      -5.452933      1.948551     -0.309226
  C      -5.537689      2.220464     -1.694874
  C      -4.445541      2.043687     -2.523789
  C      -3.228022      1.590548     -1.985085
  C      -3.113992      1.316201     -0.628833
  C      -4.212999      1.483575      0.246574
  C      -4.308020     -0.265407      6.272664
  C      -5.347518     -0.074438      7.373739
  O      -5.892944      1.269266      7.382527
  C      -7.006090      1.449305      6.639041
  O      -7.506002      0.581261      5.944018
  C      -7.575795      2.839518      6.820272
  N      -6.923913      3.634074      7.658829
  C      -7.443445      4.863072      7.883955
  N      -8.565712      5.358076      7.400991
  C      -9.253931      4.559761      6.537494
  C     -10.467703      5.048173      5.991633
  C     -11.182305      4.280442      5.098727
  C     -10.703867      3.007463      4.709298
  C      -9.528432      2.500422      5.224602
  C      -8.779614      3.253822      6.168150
  H      -2.958547      3.998651      8.233359
  H      -4.087321      3.119182      7.193682
  H      -3.128192      5.929439      6.434986
  H      -4.498306      5.616624      7.560324
  H      -8.901733      4.907767      3.680227
  H      -7.589792      5.295066     -0.670206
  H      -5.387834      5.510230     -1.848543
  H      -3.286174      5.654138     -0.524988
  H      -3.341952      5.642428      1.936713
  H      -1.660015     -1.105240      4.307070
  H       0.090911     -1.155586      4.042099
  H      -1.252958     -1.387441      1.972596
  H      -0.028333     -0.084337      1.921481
  H      -7.300621      2.156657      2.385216
  H      -6.493466      2.585601     -2.072513
  H      -4.524345      2.259597     -3.591087
  H      -2.362143      1.452374     -2.635209
  H      -2.163051      0.973688     -0.231179
  H      -4.742473      0.037833      5.311597
  H      -4.114049     -1.356241      6.207025
  H      -6.166578     -0.793393      7.238112
  H      -4.910860     -0.195316      8.373926
  H      -6.866928      5.504114      8.558618
  H     -10.797956      6.042032      6.295561
  H     -12.113515      4.659784      4.674712
  H     -11.267472      2.419894      3.983118
  H      -9.165104      1.523129      4.919235
  N      -2.302854      3.142825      3.781347
  H      -2.458627      2.942530      2.790633
  H      -2.507604      4.121564      3.968927
98
Coordinates from ORCA-job orca E -6652.385278454492
  N      -2.162437      3.408199      6.392511
  Mo     -2.194113      1.787262      5.230146
  N      -3.063470      0.467316      6.474164
  C      -2.232203     -0.149938      7.511150
  C      -1.307602      0.852307      8.185919
  N      -0.451288      1.566859      7.223932
  C      -0.121163      2.944796      7.618342
  C      -0.861887      3.950108      6.691093
  C       0.664017      0.799363      6.660945
  C       0.685789      1.047571      5.147248
  N      -0.636243      0.746417      4.623347
  H      -0.285331      4.071383      5.759006
  H      -0.917884      4.945144      7.167928
  H       0.966065      3.105164      7.573014
  H      -0.435717      3.107977      8.659680
  H       1.457040      0.428378      4.659492
  H       0.949847      2.101404      4.950876
  H       0.491031     -0.270195      6.846729
  H       1.622782      1.075920      7.134294
  H      -2.853305     -0.606770      8.303036
  H      -1.641192     -0.979859      7.069113
  H      -1.929438      1.606116      8.686941
  H      -0.701674      0.342778      8.959920
  C      -3.278182      3.870054      7.194720
  C      -3.897238      5.199054      6.756642
  O      -4.828799      4.997877      5.664651
  C      -4.535746      5.527193      4.464984
  O      -3.494816      6.112649      4.197142
  C      -5.673637      5.338751      3.492066
  N      -6.873486      5.171538      4.037469
  C      -7.931176      5.101535      3.194403
  N      -7.912983      5.187879      1.878304
  C      -6.686234      5.312230      1.296437
  C      -6.612680      5.342383     -0.117126
  C      -5.389653      5.419102     -0.743222
  C      -4.200500      5.480882      0.020146
  C      -4.237699      5.483116      1.398899
  C      -5.481847      5.394720      2.077930
  C      -0.782176     -0.494589      3.867531
  C      -0.936414     -0.334588      2.350029
  O      -1.910948      0.611812      1.845182
  C      -3.116770      0.770829      2.463763
  O      -3.205470      0.607903      3.727471
  C      -4.223424      1.251614      1.681461
  N      -5.335933      1.513136      2.427437
  C      -6.429254      1.930998      1.787997
  N      -6.597635      2.135267      0.482072
  C      -5.488887      1.921150     -0.294959
  C      -5.597226      2.177600     -1.681894
  C      -4.515443      2.004824     -2.525108
  C      -3.284621      1.572225     -1.999746
  C      -3.147389      1.313303     -0.642619
  C      -4.235883      1.475529      0.246925
  C      -4.307105     -0.251639      6.243088
  C      -5.351540     -0.072043      7.341107
  O      -5.897292      1.271504      7.360761
  C      -7.009260      1.457235      6.617027
  O      -7.508150      0.595098      5.914168
  C      -7.580403      2.845586      6.809435
  N      -6.934887      3.630727      7.661714
  C      -7.457910      4.856054      7.898614
  N      -8.579028      5.354408      7.416282
  C      -9.260242      4.565759      6.538585
  C     -10.472749      5.057866      5.992994
  C     -11.179792      4.300756      5.085121
  C     -10.694357      3.035428      4.679352
  C      -9.520340      2.524909      5.194357
  C      -8.780250      3.266325      6.154058
  H      -2.954133      3.999314      8.248160
  H      -4.077604      3.112610      7.207718
  H      -3.136406      5.932307      6.458776
  H      -4.509640      5.602481      7.575630
  H      -8.905683      4.972614      3.672274
  H      -7.546830      5.266384     -0.673459
  H      -5.329592      5.413606     -1.832174
  H      -3.237714      5.530382     -0.490959
  H      -3.317310      5.569448      1.969968
  H      -1.624064     -1.080123      4.261066
  H       0.127783     -1.107607      4.003576
  H      -1.180285     -1.323468      1.923990
  H       0.004804      0.016894      1.906378
  H      -7.297665      2.142282      2.424853
  H      -6.562003      2.529853     -2.048653
  H      -4.612558      2.208918     -3.593222
  H      -2.426711      1.438089     -2.661189
  H      -2.186627      0.986796     -0.255402
  H      -4.736196      0.064838      5.283838
  H      -4.113942     -1.341636      6.164170
  H      -6.169725     -0.789764      7.194329
  H      -4.919516     -0.202892      8.342072
  H      -6.886197      5.490238      8.583803
  H     -10.808005      6.046253      6.309081
  H     -12.109987      4.683071      4.661558
  H     -11.251219      2.456993      3.940773
  H      -9.152031      1.553313      4.876904
  N      -2.340863      3.164393      3.797152
  H      -2.530925      2.967962      2.811671
  H      -2.534665      4.142806      3.996241
98
Coordinates from ORCA-job orca E -6652.386043749487
  N      -2.155152      3.410061      6.397257
  Mo     -2.182806      1.791949      5.228849
  N      -3.058138      0.471228      6.464092
  C      -2.238470     -0.154640      7.503645
  C      -1.316889      0.843007      8.187284
  N      -0.456302      1.559037      7.230735
  C      -0.124196      2.933638      7.635340
  C      -0.855142      3.945802      6.708769
  C       0.663389      0.794552      6.672548
  C       0.702354      1.064168      5.163096
  N      -0.613542      0.769233      4.618279
  H      -0.270090      4.071195      5.782828
  H      -0.913479      4.937037      7.192780
  H       0.963551      3.092227      7.592582
  H      -0.440300      3.090809      8.676853
  H       1.477076      0.452499      4.672199
  H       0.967135      2.121379      4.987269
  H       0.484424     -0.277131      6.839585
  H       1.616647      1.061888      7.161779
  H      -2.867304     -0.609945      8.290363
  H      -1.647351     -0.986263      7.065644
  H      -1.940830      1.596562      8.686177
  H      -0.715939      0.330859      8.963392
  C      -3.275008      3.870371      7.194575
  C      -3.904973      5.195001      6.756721
  O      -4.837219      4.989176      5.666322
  C      -4.555444      5.546568      4.476270
  O      -3.528155      6.157183      4.215660
  C      -5.691054      5.359323      3.501890
  N      -6.894920      5.212052      4.042227
  C      -7.948400      5.153404      3.193531
  N      -7.922067      5.240929      1.877024
  C      -6.689831      5.347965      1.302514
  C      -6.605035      5.384524     -0.110435
  C      -5.375349      5.436277     -0.726536
  C      -4.189191      5.462278      0.046241
  C      -4.237300      5.463378      1.424610
  C      -5.489352      5.405883      2.090338
  C      -0.738698     -0.466157      3.847851
  C      -0.890574     -0.298393      2.330989
  O      -1.891990      0.612760      1.821868
  C      -3.091535      0.762652      2.453483
  O      -3.167789      0.602375      3.717192
  C      -4.210626      1.229051      1.679514
  N      -5.311067      1.501958      2.440221
  C      -6.411839      1.918353      1.812432
  N      -6.596852      2.106397      0.506973
  C      -5.501455      1.876792     -0.283426
  C      -5.630386      2.121487     -1.670862
  C      -4.562371      1.937266     -2.528580
  C      -3.324409      1.506561     -2.017532
  C      -3.166284      1.261677     -0.660214
  C      -4.241997      1.433789      0.243829
  C      -4.300889     -0.246363      6.220214
  C      -5.351861     -0.075311      7.312688
  O      -5.899800      1.267728      7.342303
  C      -7.009428      1.458099      6.596576
  O      -7.509036      0.603533      5.886284
  C      -7.581145      2.846795      6.800508
  N      -6.938393      3.622585      7.663952
  C      -7.463413      4.844821      7.912367
  N      -8.583828      5.346986      7.432527
  C      -9.260483      4.567681      6.543265
  C     -10.472078      5.065355      5.999302
  C     -11.174762      4.320551      5.078081
  C     -10.685568      3.061280      4.656375
  C      -9.513492      2.545564      5.170381
  C      -8.778636      3.273995      6.143646
  H      -2.948970      4.008501      8.246224
  H      -4.068854      3.107496      7.208962
  H      -3.150072      5.933824      6.458713
  H      -4.516341      5.591560      7.580047
  H      -8.926962      5.035858      3.665957
  H      -7.535180      5.332030     -0.676236
  H      -5.308275      5.435067     -1.814947
  H      -3.221558      5.486606     -0.457494
  H      -3.317955      5.521593      2.002434
  H      -1.569884     -1.071685      4.235459
  H       0.182497     -1.061765      3.982177
  H      -1.096270     -1.293891      1.900057
  H       0.044058      0.086537      1.900084
  H      -7.269414      2.145773      2.458080
  H      -6.597420      2.479829     -2.025639
  H      -4.675768      2.132799     -3.596693
  H      -2.477324      1.365269     -2.691349
  H      -2.199812      0.938557     -0.284386
  H      -4.725926      0.080812      5.262078
  H      -4.104599     -1.334583      6.131289
  H      -6.167167     -0.793715      7.152966
  H      -4.925987     -0.214890      8.315140
  H      -6.895741      5.473025      8.606571
  H     -10.809882      6.049154      6.327063
  H     -12.103735      4.707569      4.656110
  H     -11.238316      2.493056      3.906909
  H      -9.142212      1.578694      4.841819
  N      -2.385208      3.165218      3.799650
  H      -2.605519      2.964280      2.821823
  H      -2.576209      4.142098      4.006027
98
Coordinates from ORCA-job orca E -6652.386841128417
  N      -2.145530      3.413641      6.418162
  Mo     -2.174928      1.810607      5.230258
  N      -3.061618      0.483122      6.448691
  C      -2.249281     -0.158342      7.484859
  C      -1.326186      0.824603      8.182627
  N      -0.460662      1.547856      7.236604
  C      -0.123052      2.915894      7.659780
  C      -0.846142      3.940896      6.742068
  C       0.659376      0.786465      6.674150
  C       0.711635      1.088491      5.173078
  N      -0.598559      0.802730      4.608680
  H      -0.255782      4.076788      5.820803
  H      -0.901439      4.927299      7.237075
  H       0.965638      3.069621      7.625033
  H      -0.445011      3.062738      8.701130
  H       1.492699      0.488249      4.677655
  H       0.979125      2.148840      5.021525
  H       0.471336     -0.286956      6.817882
  H       1.609717      1.038080      7.177529
  H      -2.884766     -0.619872      8.262446
  H      -1.661889     -0.988035      7.037709
  H      -1.948430      1.574703      8.688852
  H      -0.728494      0.301416      8.953894
  C      -3.269480      3.866527      7.213200
  C      -3.899944      5.188986      6.775849
  O      -4.820635      4.978752      5.675556
  C      -4.547010      5.555895      4.494329
  O      -3.530564      6.188163      4.241635
  C      -5.677941      5.360330      3.513887
  N      -6.887969      5.243228      4.047120
  C      -7.935902      5.180861      3.189232
  N      -7.896088      5.236413      1.871777
  C      -6.658019      5.312124      1.305231
  C      -6.559952      5.313571     -0.107038
  C      -5.323956      5.336130     -0.712636
  C      -4.145036      5.366788      0.069104
  C      -4.205352      5.399213      1.446688
  C      -5.463841      5.372722      2.102852
  C      -0.713886     -0.415295      3.810634
  C      -0.854778     -0.215215      2.298768
  O      -1.881507      0.677841      1.802858
  C      -3.078813      0.797415      2.442371
  O      -3.144648      0.625235      3.705245
  C      -4.213746      1.245012      1.679037
  N      -5.312396      1.504011      2.447380
  C      -6.424582      1.900196      1.826727
  N      -6.626158      2.076819      0.521343
  C      -5.536387      1.856406     -0.278867
  C      -5.684321      2.079820     -1.668352
  C      -4.622098      1.900516     -2.535054
  C      -3.372680      1.495480     -2.031244
  C      -3.196344      1.270598     -0.672855
  C      -4.263615      1.438748      0.241333
  C      -4.304986     -0.227226      6.187671
  C      -5.357385     -0.068475      7.279959
  O      -5.903625      1.274739      7.322162
  C      -7.016477      1.472015      6.582814
  O      -7.517350      0.619871      5.869584
  C      -7.588062      2.857318      6.797164
  N      -6.950185      3.625904      7.669248
  C      -7.478111      4.845281      7.927480
  N      -8.598705      5.350183      7.450154
  C      -9.270897      4.578009      6.550699
  C     -10.481206      5.078164      6.007958
  C     -11.178186      4.340519      5.076191
  C     -10.683447      3.087475      4.643412
  C      -9.512098      2.569108      5.156540
  C      -8.783292      3.289128      6.140385
  H      -2.949151      4.001759      8.266967
  H      -4.061276      3.101002      7.224330
  H      -3.146095      5.932269      6.485133
  H      -4.521399      5.582252      7.593124
  H      -8.920452      5.089036      3.654672
  H      -7.485788      5.259289     -0.679697
  H      -5.246397      5.308892     -1.800162
  H      -3.173260      5.367133     -0.427115
  H      -3.291406      5.457277      2.032837
  H      -1.543854     -1.034714      4.177224
  H       0.208986     -1.010941      3.935485
  H      -1.028177     -1.204168      1.839658
  H       0.070817      0.206285      1.883486
  H      -7.278633      2.117777      2.480036
  H      -6.661928      2.414862     -2.017045
  H      -4.749344      2.078497     -3.604639
  H      -2.530550      1.356848     -2.711875
  H      -2.221548      0.965842     -0.303433
  H      -4.723718      0.113151      5.231885
  H      -4.112620     -1.315106      6.084877
  H      -6.174587     -0.782869      7.112669
  H      -4.935388     -0.217820      8.282660
  H      -6.912428      5.467687      8.628230
  H     -10.822648      6.057627      6.344549
  H     -12.106673      4.729036      4.654613
  H     -11.231429      2.525846      3.885498
  H      -9.137235      1.606537      4.819514
  N      -2.417174      3.197258      3.822203
  H      -2.671206      3.003840      2.851074
  H      -2.590885      4.175486      4.038619
98
Coordinates from ORCA-job orca E -6652.387513347387
  N      -2.134884      3.417488      6.431345
  Mo     -2.164455      1.822672      5.234203
  N      -3.062294      0.490938      6.435722
  C      -2.260874     -0.164646      7.471545
  C      -1.337824      0.809001      8.183869
  N      -0.466348      1.536107      7.246659
  C      -0.122530      2.898948      7.682504
  C      -0.835274      3.935286      6.769377
  C       0.654363      0.775491      6.684588
  C       0.725221      1.108451      5.191168
  N      -0.578968      0.834422      4.604733
  H      -0.236929      4.077166      5.854151
  H      -0.890056      4.917406      7.272836
  H       0.967179      3.046565      7.652656
  H      -0.447002      3.039629      8.723874
  H       1.511647      0.518285      4.692315
  H       0.995263      2.171310      5.064629
  H       0.454773     -0.298809      6.803570
  H       1.600492      1.009025      7.204481
  H      -2.904581     -0.628362      8.241004
  H      -1.675779     -0.994994      7.022674
  H      -1.959649      1.557443      8.693111
  H      -0.745620      0.277737      8.953823
  C      -3.264387      3.868321      7.220033
  C      -3.896390      5.189994      6.780698
  O      -4.813319      4.977961      5.676503
  C      -4.549099      5.576552      4.502966
  O      -3.543292      6.227761      4.256753
  C      -5.673835      5.373550      3.517408
  N      -6.888494      5.273868      4.043259
  C      -7.929636      5.205410      3.177011
  N      -7.878477      5.238888      1.859433
  C      -6.635428      5.298588      1.301517
  C      -6.524550      5.279332     -0.109633
  C      -5.282815      5.286759     -0.704069
  C      -4.110481      5.322208      0.087240
  C      -4.183354      5.374207      1.463615
  C      -5.447959      5.363862      2.108004
  C      -0.678739     -0.371390      3.784437
  C      -0.814478     -0.150421      2.275254
  O      -1.868838      0.710813      1.781437
  C      -3.061246      0.810533      2.433504
  O      -3.113133      0.634641      3.695908
  C      -4.211512      1.241800      1.683636
  N      -5.302783      1.488736      2.466882
  C      -6.427904      1.871514      1.861489
  N      -6.650125      2.041469      0.558577
  C      -5.570130      1.827989     -0.256855
  C      -5.741937      2.040322     -1.645349
  C      -4.691125      1.867059     -2.527124
  C      -3.429910      1.478284     -2.040154
  C      -3.230308      1.263894     -0.683285
  C      -4.284996      1.427130      0.246133
  C      -4.305158     -0.214209      6.156243
  C      -5.362861     -0.069656      7.245178
  O      -5.908718      1.273015      7.301589
  C      -7.021655      1.476421      6.564211
  O      -7.524755      0.629412      5.846503
  C      -7.592413      2.860558      6.788434
  N      -6.955406      3.622180      7.667209
  C      -7.483026      4.839971      7.933448
  N      -8.602463      5.348912      7.457535
  C      -9.273066      4.584069      6.550607
  C     -10.481403      5.089402      6.008142
  C     -11.176037      4.359712      5.068485
  C     -10.681389      3.109267      4.627822
  C      -9.512594      2.585494      5.141031
  C      -8.785804      3.297748      6.132056
  H      -2.948348      4.005436      8.274737
  H      -4.054082      3.100409      7.228192
  H      -3.143066      5.934620      6.492434
  H      -4.520063      5.581964      7.596988
  H      -8.918929      5.128434      3.635055
  H      -7.444917      5.222038     -0.690823
  H      -5.195888      5.243834     -1.790396
  H      -3.134576      5.309191     -0.400551
  H      -3.274247      5.433197      2.056944
  H      -1.500648     -1.009575      4.136658
  H       0.251774     -0.956588      3.902199
  H      -0.947910     -1.138091      1.800114
  H       0.100337      0.309007      1.876404
  H      -7.275308      2.081177      2.526199
  H      -6.728652      2.361615     -1.981307
  H      -4.836962      2.036208     -3.595781
  H      -2.597229      1.343759     -2.733158
  H      -2.246781      0.971284     -0.327029
  H      -4.717973      0.140454      5.202980
  H      -4.112799     -1.300517      6.038235
  H      -6.179321     -0.781502      7.064354
  H      -4.945949     -0.232590      8.247863
  H      -6.918882      5.456881      8.640299
  H     -10.822981      6.066651      6.351057
  H     -12.102899      4.752309      4.647043
  H     -11.227672      2.554158      3.863879
  H      -9.138244      1.624741      4.798405
  N      -2.452280      3.205321      3.835137
  H      -2.737171      3.010955      2.872742
  H      -2.608119      4.184738      4.055975
98
Coordinates from ORCA-job orca E -6652.388164377780
  N      -2.124708      3.420741      6.438084
  Mo     -2.154046      1.831748      5.232143
  N      -3.062724      0.497875      6.419944
  C      -2.273977     -0.171631      7.457024
  C      -1.352968      0.791366      8.183469
  N      -0.475690      1.522830      7.255431
  C      -0.127706      2.880090      7.705850
  C      -0.825652      3.927367      6.793990
  C       0.647793      0.764620      6.694639
  C       0.739199      1.128013      5.210130
  N      -0.556391      0.864077      4.598093
  H      -0.216499      4.074128      5.886790
  H      -0.879821      4.905609      7.305126
  H       0.963032      3.021930      7.685988
  H      -0.460192      3.014242      8.745471
  H       1.533357      0.549533      4.709972
  H       1.008931      2.193554      5.108912
  H       0.437691     -0.310086      6.788233
  H       1.588184      0.980890      7.232368
  H      -2.927281     -0.638009      8.216558
  H      -1.690578     -1.001914      7.006334
  H      -1.975758      1.537776      8.694596
  H      -0.766343      0.252931      8.952617
  C      -3.258103      3.869594      7.223371
  C      -3.890372      5.192345      6.787705
  O      -4.809093      4.982404      5.684311
  C      -4.554146      5.595917      4.517028
  O      -3.556302      6.259943      4.273814
  C      -5.679401      5.392400      3.532254
  N      -6.896054      5.311022      4.055825
  C      -7.934912      5.241825      3.186143
  N      -7.878583      5.255038      1.868495
  C      -6.632995      5.296868      1.313994
  C      -6.515506      5.258282     -0.096160
  C      -5.270634      5.250891     -0.684550
  C      -4.101402      5.290987      0.111299
  C      -4.180803      5.359957      1.486527
  C      -5.448546      5.364037      2.124249
  C      -0.637918     -0.329438      3.757656
  C      -0.767667     -0.087136      2.251891
  O      -1.849441      0.740265      1.759682
  C      -3.037046      0.821447      2.421560
  O      -3.078881      0.641093      3.683100
  C      -4.199531      1.233743      1.678722
  N      -5.284362      1.479116      2.471362
  C      -6.417706      1.851689      1.875063
  N      -6.654977      2.009157      0.573241
  C      -5.584092      1.790060     -0.252461
  C      -5.773981      1.982867     -1.641505
  C      -4.733091      1.802820     -2.533683
  C      -3.464229      1.426446     -2.057024
  C      -3.246991      1.231053     -0.700055
  C      -4.290751      1.401967      0.240209
  C      -4.305268     -0.201771      6.122367
  C      -5.369276     -0.071264      7.206484
  O      -5.915147      1.270948      7.276462
  C      -7.030434      1.481493      6.544515
  O      -7.536590      0.640847      5.821355
  C      -7.597819      2.865007      6.779937
  N      -6.959303      3.618015      7.665017
  C      -7.484763      4.834532      7.941666
  N      -8.602314      5.350262      7.468683
  C      -9.273929      4.594778      6.554555
  C     -10.479692      5.108474      6.014511
  C     -11.175502      4.388422      5.068274
  C     -10.685104      3.139165      4.619561
  C      -9.519217      2.607019      5.130693
  C      -8.790295      3.310030      6.126797
  H      -2.944452      4.004784      8.278879
  H      -4.047101      3.100913      7.228255
  H      -3.136705      5.936517      6.499126
  H      -4.511870      5.584574      7.605485
  H      -8.927170      5.183774      3.640706
  H      -7.433033      5.198887     -0.681670
  H      -5.179089      5.193448     -1.769859
  H      -3.123536      5.266747     -0.372010
  H      -3.274738      5.418458      2.084917
  H      -1.451593     -0.986377      4.094431
  H       0.300456     -0.903195      3.868864
  H      -0.858803     -1.070898      1.758939
  H       0.133945      0.412028      1.870786
  H      -7.258456      2.064261      2.547200
  H      -6.766781      2.293486     -1.969692
  H      -4.892855      1.956674     -3.602672
  H      -2.639596      1.286117     -2.758476
  H      -2.257868      0.947163     -0.352240
  H      -4.711535      0.166766      5.171382
  H      -4.112866     -1.286341      5.989871
  H      -6.184657     -0.780458      7.011289
  H      -4.959655     -0.247063      8.209996
  H      -6.920476      5.444063      8.654758
  H     -10.818356      6.084239      6.364517
  H     -12.100373      4.787376      4.648382
  H     -11.232859      2.591713      3.851126
  H      -9.148589      1.646953      4.782408
  N      -2.481501      3.218312      3.846891
  H      -2.793985      3.026358      2.892769
  H      -2.620929      4.198428      4.074339
98
Coordinates from ORCA-job orca E -6652.388805053084
  N      -2.115965      3.425296      6.444849
  Mo     -2.146379      1.840786      5.233804
  N      -3.066303      0.504009      6.404269
  C      -2.290547     -0.180364      7.442421
  C      -1.371398      0.773484      8.185010
  N      -0.488556      1.509805      7.266304
  C      -0.134831      2.861787      7.729021
  C      -0.817664      3.920301      6.819023
  C       0.636612      0.753019      6.706632
  C       0.751227      1.149727      5.232785
  N      -0.534839      0.897912      4.593518
  H      -0.198083      4.072135      5.919751
  H      -0.871622      4.894371      7.338153
  H       0.957062      2.996121      7.717754
  H      -0.473724      2.990840      8.767170
  H       1.553884      0.583670      4.732119
  H       1.020749      2.217399      5.159041
  H       0.413123     -0.321037      6.772141
  H       1.570624      0.947722      7.263854
  H      -2.954036     -0.649008      8.191475
  H      -1.709452     -1.011280      6.990390
  H      -1.995226      1.517288      8.698813
  H      -0.790242      0.227541      8.952959
  C      -3.253657      3.874670      7.225218
  C      -3.880146      5.200824      6.791186
  O      -4.801388      4.995362      5.688467
  C      -4.549670      5.613315      4.523060
  O      -3.555229      6.281771      4.279324
  C      -5.676038      5.407670      3.539776
  N      -6.893359      5.340086      4.063030
  C      -7.931052      5.262731      3.191868
  N      -7.871910      5.248268      1.874518
  C      -6.625029      5.277097      1.321345
  C      -6.503509      5.211463     -0.087438
  C      -5.256833      5.197149     -0.672282
  C      -4.089445      5.257466      0.125087
  C      -4.172962      5.348706      1.498786
  C      -5.442497      5.358864      2.132834
  C      -0.595344     -0.283429      3.733304
  C      -0.722230     -0.020690      2.231157
  O      -1.833622      0.766072      1.738114
  C      -3.014796      0.830601      2.411589
  O      -3.045932      0.644376      3.671613
  C      -4.189562      1.226133      1.677992
  N      -5.269233      1.459200      2.481285
  C      -6.412429      1.819747      1.896468
  N      -6.664912      1.973551      0.596855
  C      -5.601475      1.759693     -0.240040
  C      -5.808772      1.941721     -1.628070
  C      -4.776419      1.765488     -2.531076
  C      -3.498971      1.403124     -2.066823
  C      -3.264763      1.217919     -0.711206
  C      -4.298800      1.386345      0.240003
  C      -4.307899     -0.189954      6.085570
  C      -5.379286     -0.076873      7.163640
  O      -5.924068      1.264991      7.250991
  C      -7.040370      1.485424      6.523406
  O      -7.549531      0.653474      5.792138
  C      -7.602767      2.868517      6.771469
  N      -6.958910      3.613285      7.659700
  C      -7.478855      4.830255      7.945456
  N      -8.593547      5.354957      7.475506
  C      -9.270355      4.608194      6.557742
  C     -10.472986      5.132203      6.020858
  C     -11.174538      4.420311      5.072593
  C     -10.693944      3.168656      4.619984
  C      -9.531317      2.626431      5.127923
  C      -8.795263      3.322197      6.124063
  H      -2.944450      4.005769      8.282438
  H      -4.044356      3.107660      7.225001
  H      -3.122281      5.940397      6.501573
  H      -4.498115      5.598319      7.609155
  H      -8.925208      5.222007      3.644433
  H      -7.418972      5.139094     -0.674835
  H      -5.162635      5.119804     -1.756235
  H      -3.110416      5.229613     -0.355700
  H      -3.269410      5.418993      2.100040
  H      -1.397199     -0.961985      4.055295
  H       0.353224     -0.841655      3.836757
  H      -0.766903     -0.998978      1.721177
  H       0.162431      0.520841      1.868022
  H      -7.248357      2.024447      2.577223
  H      -6.808884      2.238439     -1.947181
  H      -4.949936      1.910875     -3.599177
  H      -2.681291      1.265087     -2.776912
  H      -2.269368      0.943716     -0.373163
  H      -4.706662      0.194096      5.137299
  H      -4.114498     -1.272179      5.935958
  H      -6.193881     -0.781693      6.950353
  H      -4.978593     -0.270187      8.167561
  H      -6.911790      5.432068      8.662993
  H     -10.804873      6.108776      6.375263
  H     -12.097107      4.826983      4.654849
  H     -11.247309      2.627325      3.851113
  H      -9.168529      1.664373      4.776955
  N      -2.514316      3.220167      3.853625
  H      -2.852142      3.025102      2.909146
  H      -2.638311      4.201845      4.082133
98
Coordinates from ORCA-job orca E -6652.389447117153
  N      -2.107745      3.428210      6.447219
  Mo     -2.137776      1.847030      5.233126
  N      -3.069757      0.509464      6.388984
  C      -2.306314     -0.188410      7.427978
  C      -1.388684      0.755352      8.184578
  N      -0.500485      1.497349      7.275727
  C      -0.144852      2.844477      7.751320
  C      -0.811573      3.913430      6.841379
  C       0.627628      0.743972      6.716765
  C       0.764773      1.170966      5.253939
  N      -0.511248      0.929837      4.588664
  H      -0.180249      4.070128      5.951171
  H      -0.867270      4.883750      7.367164
  H       0.947858      2.972716      7.753763
  H      -0.494788      2.968435      8.786404
  H       1.577278      0.617521      4.755288
  H       1.033052      2.240240      5.205453
  H       0.393358     -0.329053      6.755849
  H       1.554891      0.918535      7.292057
  H      -2.978760     -0.659321      8.167352
  H      -1.727230     -1.019649      6.974515
  H      -2.013228      1.496343      8.701548
  H      -0.812864      0.201526      8.950793
  C      -3.250573      3.874228      7.223609
  C      -3.873228      5.203988      6.795287
  O      -4.797267      5.005261      5.693429
  C      -4.548753      5.630026      4.531076
  O      -3.555602      6.301431      4.289712
  C      -5.673834      5.422162      3.546806
  N      -6.892738      5.363678      4.067833
  C      -7.927956      5.279393      3.193981
  N      -7.864947      5.242191      1.877600
  C      -6.616478      5.262114      1.327262
  C      -6.490872      5.174897     -0.079761
  C      -5.242604      5.158223     -0.661169
  C      -4.077702      5.236832      0.137846
  C      -4.165287      5.345851      1.510023
  C      -5.436561      5.358355      2.140957
  C      -0.551144     -0.238898      3.708639
  C      -0.675907      0.043876      2.210638
  O      -1.816583      0.787578      1.715778
  C      -2.991851      0.833137      2.399768
  O      -3.012566      0.642847      3.658231
  C      -4.179044      1.208560      1.674951
  N      -5.253718      1.430862      2.488095
  C      -6.406195      1.778951      1.913949
  N      -6.673135      1.927542      0.616451
  C      -5.616256      1.718939     -0.230648
  C      -5.838364      1.891650     -1.617332
  C      -4.813429      1.720063     -2.529809
  C      -3.528119      1.372169     -2.076867
  C      -3.279207      1.196584     -0.722466
  C      -4.305274      1.360908      0.237678
  C      -4.310871     -0.176775      6.050037
  C      -5.390584     -0.077119      7.120741
  O      -5.931726      1.265202      7.222492
  C      -7.047889      1.496420      6.498010
  O      -7.559477      0.673407      5.758092
  C      -7.607688      2.877128      6.762161
  N      -6.958887      3.612322      7.654949
  C      -7.474876      4.827797      7.953677
  N      -8.588226      5.360681      7.490018
  C      -9.270373      4.624189      6.568013
  C     -10.472028      5.157330      6.038157
  C     -11.179701      4.454514      5.087733
  C     -10.707126      3.203060      4.626710
  C      -9.545423      2.652083      5.127191
  C      -8.801913      3.339304      6.123914
  H      -2.947141      3.997034      8.283333
  H      -4.041872      3.107743      7.215260
  H      -3.112766      5.941531      6.506882
  H      -4.488729      5.602618      7.614432
  H      -8.923926      5.252905      3.643624
  H      -7.404358      5.090002     -0.668459
  H      -5.145397      5.064959     -1.743538
  H      -3.097387      5.209207     -0.340281
  H      -3.264481      5.430288      2.113791
  H      -1.341040     -0.937888      4.016089
  H       0.406958     -0.782034      3.803869
  H      -0.675150     -0.926465      1.684113
  H       0.189035      0.627386      1.864912
  H      -7.236866      1.978159      2.602959
  H      -6.844462      2.176164     -1.928441
  H      -4.998829      1.858397     -3.596838
  H      -2.716199      1.237855     -2.794172
  H      -2.278088      0.933249     -0.392654
  H      -4.701078      0.221657      5.103892
  H      -4.118914     -1.257130      5.885366
  H      -6.205299     -0.776039      6.889673
  H      -4.999739     -0.287343      8.125146
  H      -6.905120      5.420403      8.676649
  H     -10.798470      6.132865      6.400268
  H     -12.101604      4.868052      4.675305
  H     -11.266207      2.668565      3.857205
  H      -9.189082      1.690203      4.769480
  N      -2.543773      3.220533      3.862251
  H      -2.902815      3.025819      2.925846
  H      -2.650574      4.203523      4.092961
98
Coordinates from ORCA-job orca E -6652.390109270653
  N      -2.099771      3.431976      6.449072
  Mo     -2.130558      1.852805      5.232998
  N      -3.073278      0.514423      6.374119
  C      -2.322013     -0.197726      7.412679
  C      -1.405949      0.735069      8.183225
  N      -0.513436      1.484491      7.284794
  C      -0.157625      2.826610      7.774769
  C      -0.805906      3.906340      6.864310
  C       0.618507      0.736732      6.725470
  C       0.778174      1.195124      5.275231
  N      -0.486568      0.964641      4.583076
  H      -0.161955      4.067613      5.984172
  H      -0.863633      4.872493      7.397257
  H       0.935706      2.949094      7.793336
  H      -0.520978      2.944474      8.805840
  H       1.600962      0.655455      4.778677
  H       1.044011      2.265815      5.253973
  H       0.375345     -0.335063      6.736522
  H       1.538045      0.890894      7.319117
  H      -3.003274     -0.671083      8.142177
  H      -1.744913     -1.028750      6.956887
  H      -2.031451      1.472218      8.704529
  H      -0.834786      0.172528      8.946501
  C      -3.246756      3.876127      7.222248
  C      -3.862418      5.211454      6.801766
  O      -4.791289      5.021989      5.702424
  C      -4.542705      5.646125      4.540107
  O      -3.548361      6.315668      4.298243
  C      -5.668732      5.436398      3.556976
  N      -6.888179      5.389336      4.077980
  C      -7.922883      5.296413      3.204481
  N      -7.858875      5.232878      1.889193
  C      -6.609725      5.241179      1.339795
  C      -6.483249      5.127475     -0.065115
  C      -5.234740      5.104560     -0.645765
  C      -4.070419      5.202371      0.152279
  C      -4.158693      5.334375      1.522414
  C      -5.430507      5.353372      2.152561
  C      -0.502679     -0.190794      3.683233
  C      -0.630175      0.111450      2.190142
  O      -1.801108      0.805481      1.693408
  C      -2.968904      0.833036      2.388729
  O      -2.978619      0.638247      3.645262
  C      -4.168623      1.190045      1.673595
  N      -5.237334      1.400731      2.498122
  C      -6.398927      1.738667      1.936074
  N      -6.680486      1.884207      0.641304
  C      -5.630924      1.682598     -0.216720
  C      -5.869193      1.848916     -1.601256
  C      -4.852893      1.684002     -2.524608
  C      -3.559380      1.349737     -2.085127
  C      -3.294425      1.180647     -0.732771
  C      -4.311797      1.338198      0.237801
  C      -4.313404     -0.163786      6.013866
  C      -5.402970     -0.078375      7.075065
  O      -5.941307      1.264087      7.192294
  C      -7.055867      1.506499      6.469203
  O      -7.568133      0.694313      5.717972
  C      -7.612718      2.885495      6.749112
  N      -6.958574      3.611409      7.645869
  C      -7.469129      4.826606      7.955024
  N      -8.579404      5.369052      7.495322
  C      -9.267327      4.641986      6.570216
  C     -10.466236      5.185757      6.044743
  C     -11.180966      4.491451      5.093335
  C     -10.718872      3.237890      4.627502
  C      -9.559535      2.677268      5.122704
  C      -8.807851      3.356563      6.118770
  H      -2.948782      3.987439      8.284727
  H      -4.040591      3.112493      7.203726
  H      -3.098014      5.945429      6.514571
  H      -4.473580      5.611872      7.623244
  H      -8.919434      5.286248      3.653430
  H      -7.396266      5.029469     -0.652447
  H      -5.137124      4.991501     -1.726116
  H      -3.089709      5.171760     -0.324944
  H      -3.258953      5.434225      2.125974
  H      -1.277121     -0.912259      3.978427
  H       0.466849     -0.714403      3.769642
  H      -0.582930     -0.848952      1.648309
  H       0.211089      0.738025      1.860624
  H      -7.223967      1.930998      2.633745
  H      -6.881182      2.122738     -1.902651
  H      -5.051480      1.817800     -3.589845
  H      -2.753999      1.220936     -2.810715
  H      -2.287506      0.927372     -0.413157
  H      -4.694397      0.250395      5.070095
  H      -4.121673     -1.241516      5.833012
  H      -6.216858     -0.770989      6.823021
  H      -5.024633     -0.306889      8.080322
  H      -6.896392      5.410349      8.682833
  H     -10.785202      6.161877      6.411862
  H     -12.100795      4.913017      4.684416
  H     -11.284200      2.709591      3.858296
  H      -9.210699      1.714377      4.760416
  N      -2.579239      3.216747      3.870283
  H      -2.958280      3.021023      2.942419
  H      -2.673642      4.200056      4.103376
98
Coordinates from ORCA-job orca E -6652.390796916619
  N      -2.094353      3.435711      6.450411
  Mo     -2.127309      1.857508      5.233804
  N      -3.078199      0.517093      6.360997
  C      -2.336292     -0.207809      7.396769
  C      -1.421352      0.714836      8.179806
  N      -0.526310      1.473438      7.291629
  C      -0.172414      2.810992      7.795651
  C      -0.802801      3.900399      6.884425
  C       0.609907      0.733152      6.731023
  C       0.788916      1.220236      5.293289
  N      -0.464893      0.998451      4.577639
  H      -0.147121      4.065236      6.013898
  H      -0.862682      4.862923      7.423279
  H       0.921125      2.928625      7.832184
  H      -0.550863      2.923228      8.821801
  H       1.622171      0.694231      4.799779
  H       1.051838      2.291903      5.297254
  H       0.361700     -0.337585      6.716640
  H       1.522209      0.869720      7.340288
  H      -3.024187     -0.684671      8.117608
  H      -1.760086     -1.037176      6.937017
  H      -2.047536      1.446881      8.707391
  H      -0.853026      0.143002      8.938219
  C      -3.244624      3.878360      7.220902
  C      -3.852564      5.219048      6.808037
  O      -4.785042      5.038495      5.710752
  C      -4.533761      5.659770      4.547767
  O      -3.536563      6.325599      4.306265
  C      -5.659318      5.448727      3.564718
  N      -6.879815      5.410439      4.084507
  C      -7.913284      5.308494      3.210853
  N      -7.847317      5.222537      1.896818
  C      -6.597086      5.222198      1.349705
  C      -6.469107      5.085363     -0.052847
  C      -5.220087      5.057273     -0.632194
  C      -4.057170      5.173162      0.165598
  C      -4.146713      5.326625      1.533336
  C      -5.419290      5.349794      2.162259
  C      -0.457279     -0.142023      3.657108
  C      -0.590659      0.180862      2.170092
  O      -1.791693      0.822650      1.673364
  C      -2.951429      0.829299      2.380206
  O      -2.949823      0.628456      3.633881
  C      -4.163780      1.168775      1.674483
  N      -5.228377      1.366176      2.507932
  C      -6.397927      1.693490      1.954966
  N      -6.690989      1.835726      0.662478
  C      -5.646242      1.643913     -0.203668
  C      -5.896979      1.804189     -1.586486
  C      -4.886574      1.648502     -2.517846
  C      -3.585657      1.330255     -2.088465
  C      -3.308332      1.167244     -0.737668
  C      -4.320200      1.315118      0.240347
  C      -4.316782     -0.152611      5.980024
  C      -5.415722     -0.079507      7.032208
  O      -5.950673      1.263011      7.164501
  C      -7.063284      1.516793      6.442717
  O      -7.575777      0.715812      5.679902
  C      -7.617231      2.894104      6.738108
  N      -6.957453      3.611124      7.638137
  C      -7.461974      4.826246      7.956989
  N      -8.569379      5.378224      7.501838
  C      -9.263676      4.659976      6.574918
  C     -10.460527      5.213527      6.054616
  C     -11.183194      4.526821      5.103736
  C     -10.731609      3.271204      4.633251
  C      -9.573704      2.702060      5.122025
  C      -8.813364      3.373928      6.116479
  H      -2.952804      3.976764      8.286262
  H      -4.041567      3.118416      7.190974
  H      -3.084810      5.950280      6.522799
  H      -4.460838      5.619747      7.631463
  H      -8.910091      5.310005      3.659122
  H      -7.381694      4.975233     -0.638588
  H      -5.121141      4.926341     -1.710246
  H      -3.075669      5.140302     -0.309918
  H      -3.248203      5.443387      2.136065
  H      -1.215191     -0.885548      3.940876
  H       0.523468     -0.645371      3.733874
  H      -0.499027     -0.766823      1.612605
  H       0.223104      0.850436      1.855937
  H      -7.218971      1.877781      2.659132
  H      -6.914010      2.066451     -1.880941
  H      -5.095530      1.777833     -3.581609
  H      -2.784519      1.208935     -2.819900
  H      -2.296383      0.925655     -0.425567
  H      -4.688972      0.276533      5.038903
  H      -4.125772     -1.227652      5.783963
  H      -6.228967     -0.765272      6.760047
  H      -5.049168     -0.325550      8.037767
  H      -6.885297      5.401276      8.688555
  H     -10.771792      6.190359      6.426275
  H     -12.101489      4.955913      4.699320
  H     -11.303471      2.748227      3.865323
  H      -9.232041      1.738507      4.754759
  N      -2.621963      3.206683      3.878425
  H      -3.018764      3.008727      2.958811
  H      -2.704183      4.190877      4.111459
98
Coordinates from ORCA-job orca E -6652.391504305086
  N      -2.091782      3.438718      6.450411
  Mo     -2.125892      1.860707      5.233972
  N      -3.083609      0.517134      6.347619
  C      -2.350139     -0.219448      7.379713
  C      -1.437738      0.692886      8.175315
  N      -0.541004      1.462034      7.298230
  C      -0.191737      2.795286      7.817098
  C      -0.802655      3.893208      6.903812
  C       0.600604      0.731420      6.736290
  C       0.797682      1.246634      5.311692
  N      -0.443791      1.032548      4.572118
  H      -0.134447      4.060541      6.043743
  H      -0.865044      4.852331      7.448125
  H       0.901528      2.909132      7.874296
  H      -0.587941      2.901643      8.836986
  H       1.641689      0.734903      4.821590
  H       1.056530      2.319051      5.341434
  H       0.351123     -0.338561      6.697004
  H       1.505241      0.853160      7.360187
  H      -3.043930     -0.700772      8.091878
  H      -1.773243     -1.045821      6.915285
  H      -2.065441      1.418809      8.709456
  H      -0.871773      0.111642      8.928322
  C      -3.245248      3.880136      7.217816
  C      -3.844379      5.227315      6.813826
  O      -4.781184      5.057796      5.718951
  C      -4.527235      5.675730      4.554750
  O      -3.526472      6.336260      4.312458
  C      -5.651469      5.461203      3.570924
  N      -6.873522      5.432219      4.088170
  C      -7.905105      5.318563      3.214504
  N      -7.836251      5.209198      1.901984
  C      -6.584599      5.199658      1.358474
  C      -6.454409      5.037262     -0.041183
  C      -5.204608      5.000642     -0.618346
  C      -4.043563      5.134600      0.179635
  C      -4.134824      5.313104      1.544124
  C      -5.408550      5.343255      2.170988
  C      -0.410724     -0.090746      3.629824
  C      -0.552190      0.254811      2.149961
  O      -1.782000      0.840349      1.653591
  C      -2.934093      0.823030      2.370168
  O      -2.920589      0.616564      3.621872
  C      -4.158412      1.146465      1.674443
  N      -5.218376      1.331324      2.517224
  C      -6.395214      1.649707      1.973635
  N      -6.699189      1.790139      0.683763
  C      -5.660020      1.608596     -0.190714
  C      -5.924269      1.765461     -1.571347
  C      -4.920618      1.619747     -2.511440
  C      -3.612598      1.315644     -2.093160
  C      -3.321886      1.156181     -0.744671
  C      -4.327304      1.293244      0.242115
  C      -4.320643     -0.144272      5.948223
  C      -5.427294     -0.080873      6.992644
  O      -5.958372      1.261977      7.139148
  C      -7.069019      1.527112      6.418975
  O      -7.582596      0.737425      5.645608
  C      -7.619415      2.903408      6.729603
  N      -6.954486      3.610924      7.633443
  C      -7.452771      4.826100      7.961806
  N      -8.556723      5.388152      7.510744
  C      -9.256574      4.679140      6.581164
  C     -10.450564      5.243272      6.065199
  C     -11.180632      4.565375      5.113705
  C     -10.739669      3.307693      4.638364
  C      -9.584173      2.729283      5.121851
  C      -8.815695      3.392494      6.115639
  H      -2.960069      3.964398      8.286133
  H      -4.045973      3.124946      7.174895
  H      -3.073335      5.955996      6.531210
  H      -4.448737      5.626751      7.640657
  H      -8.902258      5.329882      3.661494
  H      -7.366514      4.915137     -0.625222
  H      -5.103700      4.849398     -1.693414
  H      -3.060907      5.096009     -0.293131
  H      -3.237144      5.445674      2.144881
  H      -1.149908     -0.857630      3.901766
  H       0.581889     -0.571019      3.697415
  H      -0.414223     -0.676777      1.575794
  H       0.230213      0.968392      1.853419
  H      -7.212000      1.826182      2.684102
  H      -6.946047      2.018068     -1.857713
  H      -5.140568      1.746339     -3.573263
  H      -2.816376      1.202331     -2.831133
  H      -2.305040      0.925035     -0.441586
  H      -4.685116      0.298224      5.009937
  H      -4.130266     -1.216622      5.738731
  H      -6.240299     -0.759558      6.702485
  H      -5.071516     -0.342421      7.998240
  H      -6.872805      5.392071      8.697766
  H     -10.753767      6.220820      6.441503
  H     -12.096643      5.002818      4.713219
  H     -11.317362      2.790836      3.870766
  H      -9.249443      1.765299      4.749410
  N      -2.668318      3.193478      3.886878
  H      -3.082078      2.993866      2.975393
  H      -2.737735      4.178236      4.119740
98
Coordinates from ORCA-job orca E -6652.392225866102
  N      -2.091103      3.442513      6.451372
  Mo     -2.127269      1.864397      5.235573
  N      -3.089410      0.515481      6.335566
  C      -2.362358     -0.232101      7.362377
  C      -1.453062      0.670806      8.170832
  N      -0.556004      1.451218      7.304231
  C      -0.211438      2.780219      7.837250
  C      -0.803672      3.885833      6.922219
  C       0.590763      0.730583      6.740924
  C       0.802973      1.272671      5.329159
  N      -0.426664      1.066454      4.568071
  H      -0.123890      4.054462      6.071877
  H      -0.867570      4.842068      7.471286
  H       0.881210      2.890319      7.914265
  H      -0.624474      2.881506      8.850838
  H       1.656700      0.774327      4.842016
  H       1.058028      2.345203      5.383145
  H       0.342255     -0.338614      6.678538
  H       1.488713      0.839946      7.376913
  H      -3.060544     -0.719429      8.066152
  H      -1.783335     -1.053986      6.892214
  H      -2.082421      1.389744      8.712352
  H      -0.888205      0.080297      8.917475
  C      -3.246867      3.884831      7.215486
  C      -3.836973      5.238281      6.818114
  O      -4.778308      5.078330      5.726162
  C      -4.520639      5.690981      4.559679
  O      -3.516290      6.345670      4.315804
  C      -5.642459      5.473020      3.574628
  N      -6.866742      5.453976      4.087789
  C      -7.895399      5.328758      3.212956
  N      -7.821925      5.197178      1.902272
  C      -6.568244      5.178197      1.363846
  C      -6.433615      4.991754     -0.032563
  C      -5.182034      4.945393     -0.605365
  C      -4.024064      5.095360      0.194184
  C      -4.119223      5.297989      1.554934
  C      -5.394960      5.336027      2.177640
  C      -0.368809     -0.037711      3.603840
  C      -0.519416      0.332329      2.131908
  O      -1.775172      0.861448      1.636422
  C      -2.919837      0.818229      2.362137
  O      -2.894811      0.604119      3.611460
  C      -4.155225      1.127315      1.676216
  N      -5.210602      1.298087      2.527558
  C      -6.394709      1.606533      1.993220
  N      -6.709458      1.744975      0.706127
  C      -5.675922      1.574444     -0.176685
  C      -5.954288      1.726534     -1.555220
  C      -4.957197      1.591342     -2.503710
  C      -3.642127      1.302963     -2.096046
  C      -3.337648      1.148086     -0.750131
  C      -4.336216      1.274177      0.245555
  C      -4.324112     -0.138520      5.918061
  C      -5.438234     -0.085281      6.955277
  O      -5.965921      1.257427      7.115652
  C      -7.073598      1.534981      6.395924
  O      -7.588109      0.757125      5.611490
  C      -7.619636      2.910350      6.721374
  N      -6.950094      3.607753      7.629577
  C      -7.442098      4.822712      7.968038
  N      -8.542709      5.394832      7.521373
  C      -9.247470      4.695767      6.588185
  C     -10.438574      5.270335      6.076828
  C     -11.175277      4.602100      5.123738
  C     -10.744054      3.343324      4.642038
  C      -9.591024      2.755661      5.120026
  C      -8.815309      3.409117      6.114464
  H      -2.967753      3.957798      8.286108
  H      -4.051961      3.135039      7.161383
  H      -3.062670      5.963535      6.535851
  H      -4.436235      5.637493      7.648675
  H      -8.893594      5.348421      3.657276
  H      -7.344458      4.859310     -0.616313
  H      -5.077353      4.774625     -1.677072
  H      -3.039595      5.049537     -0.274160
  H      -3.222731      5.443820      2.154072
  H      -1.088018     -0.828299      3.862339
  H       0.635600     -0.493693      3.662218
  H      -0.334494     -0.579651      1.540016
  H       0.228915      1.089043      1.855428
  H      -7.207268      1.774360      2.710047
  H      -6.981113      1.967655     -1.833548
  H      -5.188006      1.713809     -3.563665
  H      -2.850910      1.197751     -2.840552
  H      -2.315788      0.928202     -0.456171
  H      -4.681609      0.316331      4.982971
  H      -4.133689     -1.208090      5.695959
  H      -6.250604     -0.757190      6.648107
  H      -5.092110     -0.361161      7.960418
  H      -6.858909      5.379569      8.708337
  H     -10.734353      6.247967      6.458735
  H     -12.089070      5.047921      4.727548
  H     -11.326837      2.833251      3.873826
  H      -9.262793      1.791793      4.741580
  N      -2.719306      3.178443      3.897043
  H      -3.149915      2.976105      2.994140
  H      -2.776541      4.164100      4.127896
98
Coordinates from ORCA-job orca E -6652.392964007415
  N      -2.090913      3.447233      6.450863
  Mo     -2.129662      1.867589      5.237743
  N      -3.095049      0.512374      6.325011
  C      -2.373534     -0.245460      7.346308
  C      -1.467974      0.649092      8.167852
  N      -0.571572      1.440296      7.310445
  C      -0.231506      2.765635      7.855884
  C      -0.804611      3.877713      6.938214
  C       0.579916      0.728510      6.746624
  C       0.805127      1.294664      5.346696
  N      -0.413117      1.097195      4.565655
  H      -0.113802      4.045967      6.097041
  H      -0.868638      4.831818      7.491080
  H       0.860217      2.871893      7.952223
  H      -0.660957      2.863204      8.862903
  H       1.667031      0.807649      4.862161
  H       1.057294      2.366579      5.422462
  H       0.333454     -0.339760      6.663844
  H       1.472139      0.828178      7.392423
  H      -3.075550     -0.739265      8.041770
  H      -1.791545     -1.062268      6.870499
  H      -2.099126      1.360956      8.716517
  H      -0.903392      0.050313      8.908114
  C      -3.248635      3.891786      7.211217
  C      -3.830354      5.251826      6.820362
  O      -4.777046      5.101736      5.731706
  C      -4.516149      5.708824      4.562354
  O      -3.509182      6.358187      4.315442
  C      -5.635032      5.485694      3.575960
  N      -6.861640      5.476258      4.084298
  C      -7.886985      5.339143      3.207921
  N      -7.808281      5.186469      1.899505
  C      -6.552597      5.158626      1.366418
  C      -6.412596      4.949655     -0.026559
  C      -5.158930      4.893337     -0.594060
  C      -4.004365      5.057760      0.207128
  C      -4.104344      5.283326      1.563903
  C      -5.382212      5.329458      2.181766
  C      -0.332389      0.013680      3.579889
  C      -0.493131      0.409755      2.116310
  O      -1.770946      0.884333      1.621815
  C      -2.908381      0.814411      2.355957
  O      -2.871709      0.591080      3.603318
  C      -4.153599      1.110752      1.680175
  N      -5.204771      1.266677      2.539015
  C      -6.395491      1.565501      2.013415
  N      -6.719892      1.703150      0.729017
  C      -5.691847      1.543423     -0.161719
  C      -5.983709      1.691234     -1.538259
  C      -4.992384      1.566419     -2.494210
  C      -3.671141      1.292973     -2.095907
  C      -3.353708      1.142198     -0.752822
  C      -4.345435      1.257639      0.251182
  C      -4.326892     -0.135866      5.890920
  C      -5.447605     -0.091694      6.921657
  O      -5.971786      1.250820      7.094655
  C      -7.074843      1.541510      6.373310
  O      -7.589326      0.775503      5.577260
  C      -7.616153      2.915782      6.712605
  N      -6.942797      3.603138      7.625281
  C      -7.429295      4.817389      7.974161
  N      -8.527401      5.398365      7.532511
  C      -9.236186      4.709175      6.594981
  C     -10.424948      5.293087      6.088982
  C     -11.167175      4.634828      5.133355
  C     -10.743813      3.376308      4.643711
  C      -9.592833      2.780167      5.115793
  C      -8.811015      3.423431      6.111977
  H      -2.975061      3.955776      8.283664
  H      -4.058365      3.147736      7.147117
  H      -3.053115      5.973460      6.537097
  H      -4.422849      5.650474      7.655998
  H      -8.886787      5.365720      3.648365
  H      -7.321740      4.807748     -0.610794
  H      -5.049832      4.703958     -1.662225
  H      -3.018020      5.003865     -0.256298
  H      -3.208706      5.439033      2.161070
  H      -1.030806     -0.800501      3.823014
  H       0.683299     -0.417614      3.628842
  H      -0.261190     -0.478909      1.505834
  H       0.219882      1.207256      1.862390
  H      -7.204191      1.724159      2.736339
  H      -7.015236      1.921025     -1.808797
  H      -5.232763      1.685019     -3.552438
  H      -2.884647      1.195655     -2.846530
  H      -2.327111      0.932906     -0.467374
  H      -4.678014      0.328727      4.958292
  H      -4.135816     -1.203071      5.658909
  H      -6.259721     -0.756976      6.599849
  H      -5.109737     -0.379815      7.926116
  H      -6.843416      5.365843      8.718557
  H     -10.714682      6.269895      6.477584
  H     -12.079257      5.088249      4.741937
  H     -11.330798      2.873393      3.874014
  H      -9.270045      1.817137      4.730672
  N      -2.769027      3.162813      3.907320
  H      -3.217294      2.957448      3.013809
  H      -2.809583      4.150238      4.133042
98
Coordinates from ORCA-job orca E -6652.393728474324
  N      -2.090750      3.451987      6.449754
  Mo     -2.131720      1.870919      5.239916
  N      -3.100577      0.509952      6.314889
  C      -2.384746     -0.259281      7.330970
  C      -1.482743      0.627092      8.165674
  N      -0.587843      1.428519      7.316057
  C      -0.251325      2.750156      7.873126
  C      -0.805724      3.868572      6.953326
  C       0.567966      0.724317      6.751974
  C       0.805422      1.313535      5.363737
  N      -0.403031      1.126882      4.564606
  H      -0.104680      4.036329      6.120631
  H      -0.869031      4.820733      7.509885
  H       0.839240      2.852166      7.987628
  H      -0.696074      2.844331      8.873781
  H       1.673899      0.836188      4.880987
  H       1.055499      2.384129      5.459318
  H       0.321934     -0.342232      6.649477
  H       1.455153      0.814014      7.406395
  H      -3.090854     -0.759214      8.017832
  H      -1.800939     -1.071686      6.849853
  H      -2.115551      1.332019      8.721309
  H      -0.917825      0.021119      8.899729
  C      -3.250930      3.898701      7.205808
  C      -3.825424      5.264692      6.820666
  O      -4.778367      5.123759      5.736142
  C      -4.514270      5.725229      4.564118
  O      -3.505610      6.370329      4.314217
  C      -5.630751      5.497863      3.576824
  N      -6.859198      5.496770      4.080780
  C      -7.881405      5.348770      3.202402
  N      -7.797705      5.175932      1.896809
  C      -6.540246      5.140541      1.368292
  C      -6.394274      4.910977     -0.021006
  C      -5.138319      4.847482     -0.582870
  C      -3.987109      5.026306      0.219403
  C      -4.092834      5.271896      1.572423
  C      -5.372723      5.323996      2.185114
  C      -0.301676      0.064744      3.557947
  C      -0.471300      0.486636      2.102622
  O      -1.766804      0.909218      1.607790
  C      -2.897467      0.813694      2.349709
  O      -2.849716      0.579952      3.594878
  C      -4.150796      1.095043      1.681554
  N      -5.199132      1.235123      2.545695
  C      -6.395800      1.523284      2.027420
  N      -6.728342      1.660704      0.745166
  C      -5.704365      1.511293     -0.152113
  C      -6.007064      1.654362     -1.527059
  C      -5.019807      1.539275     -2.488681
  C      -3.693568      1.280573     -2.097457
  C      -3.365794      1.134720     -0.756603
  C      -4.351933      1.240509      0.253738
  C      -4.330612     -0.132881      5.866762
  C      -5.455970     -0.097527      6.892894
  O      -5.976400      1.244743      7.078049
  C      -7.075126      1.548170      6.355439
  O      -7.589594      0.792793      5.548932
  C      -7.610752      2.921445      6.706460
  N      -6.932819      3.599907      7.622059
  C      -7.413434      4.813729      7.980525
  N      -8.509711      5.402546      7.544374
  C      -9.223336      4.722546      6.603510
  C     -10.410112      5.315195      6.103638
  C     -11.158102      4.666100      5.146277
  C     -10.742532      3.407946      4.649065
  C      -9.593318      2.803524      5.114655
  C      -8.805085      3.437402      6.111960
  H      -2.982561      3.956452      8.279727
  H      -4.064559      3.159547      7.133531
  H      -3.044945      5.981767      6.534519
  H      -4.409940      5.664408      7.661350
  H      -8.883377      5.382218      3.637830
  H      -7.300989      4.759085     -0.606625
  H      -5.024653      4.641367     -1.647584
  H      -2.999061      4.966631     -0.239562
  H      -3.198516      5.436365      2.168838
  H      -0.979529     -0.771918      3.782863
  H       0.724237     -0.342821      3.597130
  H      -0.192240     -0.375331      1.473926
  H       0.205966      1.322096      1.873892
  H      -7.201696      1.672099      2.755584
  H      -7.042820      1.872357     -1.791159
  H      -5.267399      1.653766     -3.545721
  H      -2.910771      1.190629     -2.852995
  H      -2.335126      0.935912     -0.477581
  H      -4.676464      0.339947      4.936470
  H      -4.139392     -1.198174      5.625995
  H      -6.268677     -0.756373      6.559626
  H      -5.123738     -0.397202      7.895796
  H      -6.824436      5.354826      8.727846
  H     -10.694023      6.291203      6.498620
  H     -12.068903      5.126400      4.759824
  H     -11.334245      2.911916      3.878445
  H      -9.276504      1.840975      4.723518
  N      -2.814099      3.150132      3.918294
  H      -3.280406      2.941390      3.034995
  H      -2.836540      4.139778      4.136825
98
Coordinates from ORCA-job orca E -6652.394514826145
  N      -2.088213      3.456751      6.447516
  Mo     -2.131404      1.872912      5.243045
  N      -3.103785      0.507054      6.306555
  C      -2.393680     -0.275171      7.317652
  C      -1.495670      0.604354      8.165618
  N      -0.603756      1.415982      7.321935
  C      -0.270069      2.734346      7.889625
  C      -0.804741      3.858544      6.967055
  C       0.556578      0.717825      6.758694
  C       0.805583      1.326099      5.380774
  N      -0.395576      1.152275      4.566146
  H      -0.094252      4.024893      6.142030
  H      -0.865872      4.809438      7.526407
  H       0.818986      2.831588      8.022539
  H      -0.730531      2.825569      8.883399
  H       1.678131      0.854861      4.899293
  H       1.055492      2.394751      5.491824
  H       0.309555     -0.346605      6.639612
  H       1.439190      0.799094      7.420545
  H      -3.104058     -0.781406      7.995181
  H      -1.809040     -1.083434      6.831208
  H      -2.130657      1.301971      8.727869
  H      -0.928987     -0.006757      8.893799
  C      -3.250979      3.905665      7.199391
  C      -3.818101      5.277866      6.820609
  O      -4.778901      5.147887      5.741117
  C      -4.511887      5.742699      4.566147
  O      -3.501325      6.382337      4.311708
  C      -5.628439      5.512259      3.579713
  N      -6.857284      5.518946      4.081937
  C      -7.878257      5.362384      3.202720
  N      -7.792400      5.171450      1.900330
  C      -6.534396      5.129366      1.373054
  C      -6.384821      4.882639     -0.012790
  C      -5.127503      4.814197     -0.571200
  C      -3.977774      5.005151      0.229552
  C      -4.087391      5.266564      1.579657
  C      -5.367991      5.323284      2.189378
  C      -0.276532      0.111702      3.539708
  C      -0.454872      0.558826      2.092164
  O      -1.763750      0.933983      1.596458
  C      -2.888061      0.816071      2.345561
  O      -2.829421      0.571090      3.588342
  C      -4.147167      1.081794      1.683039
  N      -5.193182      1.207390      2.551227
  C      -6.395219      1.484764      2.039987
  N      -6.735632      1.621739      0.759532
  C      -5.715201      1.480051     -0.143734
  C      -6.027201      1.616790     -1.517227
  C      -5.043621      1.508555     -2.483875
  C      -3.713366      1.263254     -2.098888
  C      -3.376713      1.124186     -0.759674
  C      -4.357383      1.223560      0.255948
  C      -4.333328     -0.130935      5.847183
  C      -5.462685     -0.102609      6.868983
  O      -5.979660      1.239680      7.063895
  C      -7.073271      1.554605      6.338196
  O      -7.586754      0.807447      5.522781
  C      -7.603794      2.926606      6.697342
  N      -6.922072      3.598483      7.614687
  C      -7.398054      4.811909      7.980587
  N      -8.493361      5.406039      7.549192
  C      -9.211247      4.733307      6.605884
  C     -10.396725      5.332588      6.111935
  C     -11.149195      4.690516      5.153287
  C     -10.739333      3.433270      4.649592
  C      -9.591198      2.822236      5.109090
  C      -8.797934      3.448828      6.107413
  H      -2.986989      3.958686      8.274457
  H      -4.068255      3.171132      7.120659
  H      -3.033289      5.988830      6.530557
  H      -4.393103      5.680518      7.666329
  H      -8.882122      5.403200      3.633719
  H      -7.289396      4.721623     -0.599390
  H      -5.011529      4.594375     -1.633087
  H      -2.989216      4.941200     -0.227569
  H      -3.194020      5.436921      2.175834
  H      -0.934027     -0.745912      3.745223
  H       0.758567     -0.273390      3.567335
  H      -0.130121     -0.273130      1.445517
  H       0.186980      1.428922      1.890517
  H      -7.198342      1.624813      2.773246
  H      -7.066837      1.823429     -1.775028
  H      -5.297192      1.617803     -3.540110
  H      -2.934207      1.178425     -2.858920
  H      -2.342597      0.934788     -0.485863
  H      -4.673592      0.347770      4.917940
  H      -4.142532     -1.195066      5.600068
  H      -6.276604     -0.755614      6.527465
  H      -5.134911     -0.412096      7.870298
  H      -6.806390      5.348025      8.729393
  H     -10.676464      6.307631      6.512349
  H     -12.059416      5.155581      4.771007
  H     -11.335102      2.943051      3.878238
  H      -9.279318      1.860138      4.713012
  N      -2.850202      3.141038      3.930219
  H      -3.330831      2.928088      3.055834
  H      -2.848126      4.133874      4.135890
98
Coordinates from ORCA-job orca E -6652.395259342221
  N      -2.083828      3.460159      6.449944
  Mo     -2.128458      1.876836      5.246376
  N      -3.106700      0.507461      6.295698
  C      -2.403732     -0.290153      7.301411
  C      -1.508089      0.579369      8.161415
  N      -0.618032      1.402256      7.325994
  C      -0.287719      2.715143      7.909487
  C      -0.803282      3.848502      6.988030
  C       0.547693      0.712294      6.761404
  C       0.810681      1.342418      5.396394
  N      -0.384320      1.183364      4.566802
  H      -0.082631      4.016593      6.172209
  H      -0.864314      4.796303      7.552544
  H       0.799353      2.806911      8.062028
  H      -0.764756      2.799515      8.895936
  H       1.687375      0.878029      4.916405
  H       1.060779      2.408774      5.525387
  H       0.298205     -0.349178      6.622218
  H       1.424161      0.780636      7.432941
  H      -3.119425     -0.801713      7.968973
  H      -1.820336     -1.095033      6.808865
  H      -2.144989      1.269387      8.730732
  H      -0.940424     -0.038222      8.883100
  C      -3.251272      3.908868      7.196478
  C      -3.808891      5.286509      6.823484
  O      -4.774427      5.166474      5.746891
  C      -4.503293      5.754032      4.569856
  O      -3.489328      6.387531      4.313609
  C      -5.620760      5.521616      3.584180
  N      -6.849657      5.536825      4.085532
  C      -7.870111      5.371857      3.206381
  N      -7.783477      5.160265      1.907753
  C      -6.524984      5.110401      1.381573
  C      -6.373902      4.843555      0.000118
  C      -5.115933      4.770536     -0.556405
  C      -3.966745      4.976254      0.241491
  C      -4.078314      5.255576      1.588121
  C      -5.359352      5.317020      2.196092
  C      -0.247843      0.165189      3.519078
  C      -0.437181      0.634786      2.080085
  O      -1.758472      0.959708      1.582796
  C      -2.875120      0.822579      2.339861
  O      -2.805474      0.568515      3.579021
  C      -4.141617      1.069211      1.683023
  N      -5.183943      1.179083      2.557728
  C      -6.393039      1.442484      2.055586
  N      -6.743945      1.577046      0.777411
  C      -5.727474      1.445574     -0.132817
  C      -6.049577      1.575519     -1.504151
  C      -5.071544      1.476682     -2.477656
  C      -3.735927      1.248183     -2.101996
  C      -3.389141      1.116495     -0.764253
  C      -4.364161      1.206720      0.257322
  C      -4.336798     -0.122297      5.823564
  C      -5.471388     -0.100542      6.839001
  O      -5.984677      1.241800      7.044851
  C      -7.073631      1.567210      6.316568
  O      -7.585100      0.829324      5.491312
  C      -7.600923      2.937427      6.684677
  N      -6.914683      3.603785      7.603021
  C      -7.386718      4.816550      7.975918
  N      -8.481570      5.415227      7.549980
  C      -9.204639      4.748515      6.606318
  C     -10.390132      5.353169      6.119050
  C     -11.148024      4.716159      5.161167
  C     -10.744026      3.459360      4.652195
  C      -9.595703      2.843224      5.104601
  C      -8.796458      3.464899      6.101554
  H      -2.994494      3.952888      8.273640
  H      -4.071298      3.178647      7.108071
  H      -3.018310      5.991105      6.533167
  H      -4.378731      5.693672      7.670433
  H      -8.874754      5.423444      3.634372
  H      -7.276965      4.671609     -0.585699
  H      -4.999344      4.535359     -1.614913
  H      -2.978007      4.909370     -0.214874
  H      -3.186651      5.436813      2.184569
  H      -0.885202     -0.711299      3.707934
  H       0.795462     -0.197617      3.534322
  H      -0.072035     -0.166470      1.417154
  H       0.168162      1.536505      1.902783
  H      -7.192452      1.572260      2.795032
  H      -7.093562      1.768720     -1.754645
  H      -5.333462      1.580666     -3.532442
  H      -2.961216      1.170864     -2.867339
  H      -2.351235      0.939508     -0.496712
  H      -4.669939      0.365521      4.896022
  H      -4.147559     -1.184549      5.567217
  H      -6.286052     -0.746747      6.486488
  H      -5.150296     -0.422768      7.838558
  H      -6.791721      5.347648      8.725707
  H     -10.665749      6.327506      6.524026
  H     -12.058510      5.184721      4.783676
  H     -11.344744      2.973409      3.881905
  H      -9.288581      1.881458      4.704027
  N      -2.881147      3.133512      3.944157
  H      -3.372882      2.914690      3.077825
  H      -2.855909      4.129006      4.134678
98
Coordinates from ORCA-job orca E -6652.395967014776
  N      -2.083078      3.463135      6.451359
  Mo     -2.129706      1.875326      5.253219
  N      -3.107050      0.498575      6.292161
  C      -2.406048     -0.310922      7.290828
  C      -1.515523      0.555322      8.160690
  N      -0.632618      1.391890      7.330149
  C      -0.308199      2.701588      7.926634
  C      -0.804762      3.840000      7.003861
  C       0.539586      0.709919      6.767275
  C       0.810667      1.348783      5.408606
  N      -0.382421      1.202647      4.571225
  H      -0.076674      4.007829      6.194683
  H      -0.864215      4.786559      7.570811
  H       0.776022      2.789773      8.101115
  H      -0.804757      2.780091      8.903705
  H       1.686342      0.882557      4.929204
  H       1.065943      2.412731      5.544413
  H       0.293556     -0.351407      6.620680
  H       1.411775      0.778499      7.444106
  H      -3.123562     -0.830513      7.949844
  H      -1.820640     -1.109468      6.790954
  H      -2.156559      1.235441      8.737003
  H      -0.941503     -0.064110      8.875465
  C      -3.252898      3.915680      7.193374
  C      -3.797931      5.299392      6.822158
  O      -4.770890      5.190520      5.750756
  C      -4.492369      5.762308      4.568236
  O      -3.471112      6.381024      4.305398
  C      -5.612112      5.529901      3.584358
  N      -6.841057      5.555605      4.084395
  C      -7.861068      5.383613      3.204809
  N      -7.773207      5.155389      1.909544
  C      -6.514046      5.096810      1.384499
  C      -6.360128      4.813901      0.007029
  C      -5.100507      4.732652     -0.545477
  C      -3.952130      4.946223      0.251246
  C      -4.067300      5.240514      1.594590
  C      -5.349393      5.310056      2.198545
  C      -0.230388      0.210877      3.501033
  C      -0.435305      0.708255      2.072242
  O      -1.765586      0.990609      1.576387
  C      -2.875805      0.832853      2.339615
  O      -2.793709      0.565068      3.574327
  C      -4.146243      1.066956      1.686746
  N      -5.186681      1.159862      2.565111
  C      -6.401601      1.408602      2.070246
  N      -6.760782      1.542210      0.794028
  C      -5.746606      1.423064     -0.121333
  C      -6.077109      1.547024     -1.491023
  C      -5.102838      1.459877     -2.469590
  C      -3.762589      1.248704     -2.100960
  C      -3.407696      1.123036     -0.764450
  C      -4.378290      1.202469      0.261809
  C      -4.338654     -0.127114      5.814937
  C      -5.475314     -0.105015      6.827504
  O      -5.985388      1.238290      7.037421
  C      -7.064780      1.573853      6.299017
  O      -7.570515      0.843530      5.463210
  C      -7.589354      2.943535      6.669521
  N      -6.900884      3.607471      7.588052
  C      -7.370437      4.820300      7.963709
  N      -8.466055      5.420024      7.541794
  C      -9.191712      4.756476      6.597801
  C     -10.378031      5.363296      6.115566
  C     -11.137829      4.729509      5.156979
  C     -10.735120      3.474550      4.642999
  C      -9.586240      2.855880      5.090707
  C      -8.784926      3.474117      6.088504
  H      -3.001036      3.955687      8.271767
  H      -4.077224      3.191286      7.099456
  H      -2.999955      5.993554      6.526815
  H      -4.358576      5.715530      7.670718
  H      -8.866790      5.441597      3.629801
  H      -7.260725      4.635344     -0.580655
  H      -4.982498      4.484355     -1.600968
  H      -2.962993      4.871241     -0.202862
  H      -3.177917      5.423965      2.193801
  H      -0.845043     -0.685098      3.673351
  H       0.821489     -0.126985      3.500453
  H      -0.032079     -0.056954      1.389583
  H       0.133443      1.639200      1.924001
  H      -7.198345      1.525468      2.814682
  H      -7.125477      1.725010     -1.735196
  H      -5.371063      1.558747     -3.523339
  H      -2.991270      1.180144     -2.870559
  H      -2.366345      0.958639     -0.501741
  H      -4.666820      0.361685      4.886232
  H      -4.150937     -1.189472      5.557982
  H      -6.291910     -0.747453      6.472736
  H      -5.156179     -0.431601      7.826315
  H      -6.772753      5.350215      8.712237
  H     -10.652721      6.336347      6.524270
  H     -12.049280      5.198890      4.782702
  H     -11.337749      2.991828      3.872067
  H      -9.280948      1.895107      4.686416
  N      -2.917466      3.130358      3.969171
  H      -3.417202      2.906693      3.108538
  H      -2.866938      4.128677      4.142268
98
Coordinates from ORCA-job orca E -6652.396687563843
  N      -2.078270      3.466045      6.452627
  Mo     -2.126658      1.877436      5.254225
  N      -3.110487      0.496963      6.277554
  C      -2.416857     -0.324413      7.272055
  C      -1.529733      0.532501      8.153107
  N      -0.647213      1.380233      7.333147
  C      -0.327857      2.684339      7.946259
  C      -0.803994      3.831263      7.024620
  C       0.530630      0.706349      6.770590
  C       0.818016      1.363018      5.424733
  N      -0.367348      1.230458      4.571782
  H      -0.064810      4.000712      6.226246
  H      -0.865425      4.774408      7.596610
  H       0.753169      2.766447      8.142965
  H      -0.843836      2.755847      8.913483
  H       1.697990      0.901115      4.949915
  H       1.074924      2.424377      5.577884
  H       0.283622     -0.352334      6.605962
  H       1.394715      0.762316      7.458853
  H      -3.140011     -0.848442      7.921076
  H      -1.830698     -1.119018      6.767071
  H      -2.173963      1.204829      8.734865
  H      -0.955522     -0.093172      8.862148
  C      -3.252092      3.918998      7.190047
  C      -3.784217      5.310023      6.830265
  O      -4.760576      5.217199      5.760623
  C      -4.478908      5.782623      4.576382
  O      -3.452118      6.391748      4.311060
  C      -5.602581      5.550209      3.595656
  N      -6.830089      5.585404      4.098802
  C      -7.853249      5.406022      3.224776
  N      -7.770252      5.158597      1.932728
  C      -6.512599      5.090740      1.404964
  C      -6.364897      4.787992      0.031377
  C      -5.107704      4.699435     -0.525512
  C      -3.956120      4.924721      0.263688
  C      -4.064965      5.236953      1.603337
  C      -5.344947      5.314658      2.211907
  C      -0.197497      0.262484      3.480748
  C      -0.418766      0.780827      2.062701
  O      -1.758352      1.009369      1.563412
  C      -2.860890      0.835107      2.332685
  O      -2.768004      0.562411      3.564450
  C      -4.138427      1.051403      1.685429
  N      -5.175223      1.138546      2.569569
  C      -6.394848      1.376366      2.080149
  N      -6.761594      1.500437      0.805183
  C      -5.751245      1.383583     -0.114429
  C      -6.089541      1.494598     -1.483081
  C      -5.120421      1.409336     -2.466629
  C      -3.775880      1.213243     -2.104713
  C      -3.413163      1.100243     -0.768870
  C      -4.379655      1.177724      0.261701
  C      -4.341271     -0.120357      5.786458
  C      -5.483816     -0.103337      6.791522
  O      -5.990856      1.239612      7.013159
  C      -7.064424      1.585747      6.271583
  O      -7.566797      0.866658      5.424516
  C      -7.588069      2.953005      6.654037
  N      -6.894849      3.610888      7.573713
  C      -7.360743      4.822774      7.956725
  N      -8.455655      5.427569      7.541032
  C      -9.186444      4.769866      6.597273
  C     -10.372821      5.382266      6.121575
  C     -11.138360      4.754104      5.163857
  C     -10.741902      3.499346      4.644539
  C      -9.592866      2.875963      5.085321
  C      -8.785392      3.488809      6.081248
  H      -3.008521      3.942667      8.270815
  H      -4.080290      3.201472      7.081951
  H      -2.980209      5.999044      6.539576
  H      -4.341230      5.726719      7.680924
  H      -8.856731      5.475330      3.652893
  H      -7.267745      4.600900     -0.549982
  H      -4.994779      4.435764     -1.577645
  H      -2.968844      4.844151     -0.193524
  H      -3.174506      5.429648      2.197921
  H      -0.791393     -0.649907      3.641029
  H       0.861354     -0.051408      3.469938
  H       0.017869      0.048952      1.365002
  H       0.110292      1.738514      1.937122
  H      -7.187927      1.491314      2.828142
  H      -7.140675      1.661212     -1.723158
  H      -5.395946      1.498511     -3.519291
  H      -3.008056      1.146375     -2.877733
  H      -2.369266      0.946802     -0.510465
  H      -4.661717      0.377939      4.859469
  H      -4.154084     -1.180302      5.520518
  H      -6.300199     -0.738940      6.423950
  H      -5.173509     -0.442266      7.789121
  H      -6.758965      5.347049      8.705899
  H     -10.642820      6.354571      6.534914
  H     -12.049756      5.227393      4.794635
  H     -11.349270      3.020827      3.874842
  H      -9.291770      1.916051      4.675976
  N      -2.944846      3.115973      3.976979
  H      -3.449980      2.882162      3.122281
  H      -2.873116      4.116303      4.128563
98
Coordinates from ORCA-job orca E -6652.397411376065
  N      -2.083701      3.466920      6.454760
  Mo     -2.133417      1.877130      5.255351
  N      -3.118224      0.488736      6.265014
  C      -2.426871     -0.339623      7.254220
  C      -1.544328      0.510101      8.144297
  N      -0.664996      1.371025      7.334820
  C      -0.354447      2.669989      7.963929
  C      -0.812909      3.823145      7.042941
  C       0.519422      0.708467      6.772494
  C       0.817675      1.378791      5.436488
  N      -0.361274      1.256043      4.572209
  H      -0.063957      3.994097      6.254232
  H      -0.877525      4.763426      7.618892
  H       0.722508      2.747954      8.184063
  H      -0.891280      2.734505      8.920056
  H       1.700348      0.918637      4.965428
  H       1.077689      2.437690      5.603537
  H       0.278530     -0.349628      6.594747
  H       1.377001      0.759757      7.469326
  H      -3.152129     -0.869499      7.896098
  H      -1.837219     -1.128354      6.743872
  H      -2.192882      1.172811      8.732302
  H      -0.967690     -0.121018      8.846529
  C      -3.260690      3.924577      7.185608
  C      -3.777044      5.322725      6.831348
  O      -4.756326      5.242680      5.764093
  C      -4.467359      5.795285      4.575715
  O      -3.433334      6.391922      4.308522
  C      -5.589962      5.560234      3.594627
  N      -6.818937      5.603465      4.094515
  C      -7.840439      5.411542      3.222299
  N      -7.755392      5.144318      1.933716
  C      -6.496608      5.069110      1.410113
  C      -6.347703      4.744593      0.041462
  C      -5.089985      4.648226     -0.513136
  C      -3.939810      4.887182      0.274458
  C      -4.049222      5.219669      1.608859
  C      -5.330392      5.306012      2.215217
  C      -0.172494      0.318270      3.456105
  C      -0.412931      0.863599      2.052683
  O      -1.759573      1.037388      1.549995
  C      -2.855128      0.839809      2.323608
  O      -2.751762      0.557434      3.550891
  C      -4.139088      1.039254      1.680012
  N      -5.175164      1.110617      2.566561
  C      -6.398965      1.333884      2.079146
  N      -6.768749      1.453581      0.804960
  C      -5.758837      1.350337     -0.115964
  C      -6.101299      1.456022     -1.484286
  C      -5.133321      1.383907     -2.469546
  C      -3.784969      1.206844     -2.110346
  C      -3.418143      1.099325     -0.775222
  C      -4.384328      1.163443      0.257233
  C      -4.349742     -0.122014      5.768014
  C      -5.491872     -0.104826      6.773721
  O      -5.993407      1.238390      7.005467
  C      -7.060975      1.595649      6.261310
  O      -7.561721      0.887532      5.404661
  C      -7.579537      2.963680      6.652057
  N      -6.879843      3.616196      7.570869
  C      -7.340219      4.828188      7.960115
  N      -8.435018      5.438315      7.551903
  C      -9.171930      4.785789      6.609633
  C     -10.358811      5.403363      6.140959
  C     -11.130971      4.780841      5.184992
  C     -10.741406      3.525900      4.660337
  C      -9.592286      2.897937      5.094243
  C      -8.777846      3.505301      6.087506
  H      -3.026792      3.935247      8.268675
  H      -4.094179      3.215774      7.063944
  H      -2.966274      6.004110      6.541636
  H      -4.328823      5.743059      7.683608
  H      -8.843500      5.487474      3.649806
  H      -7.250091      4.547595     -0.537248
  H      -4.976127      4.367768     -1.560706
  H      -2.951715      4.800025     -0.179907
  H      -3.159842      5.422373      2.201553
  H      -0.743032     -0.611855      3.600735
  H       0.893604      0.032051      3.435795
  H       0.056551      0.170278      1.337676
  H       0.072689      1.847234      1.955711
  H      -7.191631      1.438554      2.828440
  H      -7.154887      1.607534     -1.723586
  H      -5.412786      1.468679     -3.521476
  H      -3.017604      1.150426     -2.884540
  H      -2.371953      0.960194     -0.518815
  H      -4.668113      0.381157      4.842729
  H      -4.164846     -1.180996      5.497798
  H      -6.310687     -0.734977      6.401720
  H      -5.182631     -0.451173      7.769151
  H      -6.733168      5.347088      8.708737
  H     -10.623531      6.375265      6.558569
  H     -12.042451      5.258372      4.821637
  H     -11.353684      3.051212      3.892282
  H      -9.295807      1.938558      4.680227
  N      -2.990096      3.100180      3.993304
  H      -3.499628      2.858414      3.143364
  H      -2.905094      4.101793      4.127944
98
Coordinates from ORCA-job orca E -6652.398118933661
  N      -2.088728      3.469946      6.455342
  Mo     -2.137773      1.877064      5.258928
  N      -3.123710      0.479950      6.254445
  C      -2.435420     -0.356163      7.239196
  C      -1.559275      0.488732      8.140600
  N      -0.684197      1.362288      7.339423
  C      -0.380931      2.657668      7.980956
  C      -0.821910      3.816004      7.059828
  C       0.505703      0.707470      6.778968
  C       0.815834      1.391457      5.453054
  N      -0.355628      1.281529      4.575741
  H      -0.063893      3.987881      6.280095
  H      -0.888845      4.754121      7.639118
  H       0.692002      2.730925      8.221834
  H      -0.936176      2.717200      8.926773
  H       1.700892      0.931793      4.985841
  H       1.079386      2.447192      5.633359
  H       0.267639     -0.348919      6.588179
  H       1.357358      0.752290      7.483686
  H      -3.162841     -0.892979      7.872641
  H      -1.841716     -1.138923      6.724401
  H      -2.212561      1.141445      8.734580
  H      -0.979399     -0.145869      8.836913
  C      -3.268629      3.931582      7.179816
  C      -3.771007      5.335922      6.828839
  O      -4.755449      5.266656      5.765732
  C      -4.459788      5.804808      4.572480
  O      -3.418774      6.386557      4.300069
  C      -5.583469      5.570355      3.592807
  N      -6.812930      5.625196      4.090801
  C      -7.834248      5.425207      3.220073
  N      -7.748530      5.138503      1.935562
  C      -6.489417      5.053621      1.413821
  C      -6.339424      4.710686      0.049604
  C      -5.081140      4.607367     -0.502997
  C      -3.931647      4.857016      0.281798
  C      -4.041906      5.205228      1.611990
  C      -5.323519      5.299452      2.216599
  C      -0.148097      0.374322      3.437003
  C      -0.408421      0.945385      2.047597
  O      -1.759150      1.063965      1.539298
  C      -2.848512      0.844198      2.316281
  O      -2.734056      0.556150      3.541882
  C      -4.136518      1.026414      1.676306
  N      -5.171312      1.085890      2.564835
  C      -6.398603      1.295535      2.080331
  N      -6.773016      1.409980      0.806990
  C      -5.764850      1.316293     -0.116666
  C      -6.112568      1.414426     -1.484533
  C      -5.146191      1.351398     -2.472043
  C      -3.794926      1.191186     -2.115775
  C      -3.423140      1.091005     -0.781648
  C      -4.386861      1.146103      0.253649
  C      -4.353658     -0.125475      5.747380
  C      -5.498973     -0.113686      6.749868
  O      -5.996256      1.229253      6.992997
  C      -7.056931      1.601076      6.246280
  O      -7.557279      0.904454      5.379805
  C      -7.568994      2.968274      6.648301
  N      -6.862664      3.612056      7.567900
  C      -7.315737      4.823907      7.966488
  N      -8.408930      5.441921      7.565992
  C      -9.152480      4.798690      6.622402
  C     -10.337529      5.425281      6.161514
  C     -11.116467      4.812367      5.204937
  C     -10.735963      3.557950      4.672415
  C      -9.588777      2.921326      5.098600
  C      -8.766894      3.518884      6.091735
  H      -3.043457      3.933862      8.264692
  H      -4.106618      3.230115      7.047873
  H      -2.954116      6.008640      6.535640
  H      -4.314588      5.762411      7.683130
  H      -8.837590      5.510448      3.645780
  H      -7.241299      4.506089     -0.527313
  H      -4.966624      4.313293     -1.546838
  H      -2.943385      4.764255     -0.171108
  H      -3.153326      5.414950      2.203325
  H      -0.692024     -0.574392      3.562490
  H       0.925428      0.118214      3.406754
  H       0.096846      0.296008      1.316263
  H       0.030263      1.953415      1.981026
  H      -7.189971      1.390841      2.832062
  H      -7.168627      1.551781     -1.721777
  H      -5.429326      1.430144     -3.523475
  H      -3.028878      1.141909     -2.891819
  H      -2.374672      0.964215     -0.527932
  H      -4.666638      0.383875      4.823765
  H      -4.169382     -1.183009      5.470775
  H      -6.319024     -0.737820      6.370571
  H      -5.193781     -0.469375      7.743151
  H      -6.703487      5.335113      8.716111
  H     -10.595363      6.396260      6.585583
  H     -12.026582      5.296908      4.847431
  H     -11.353719      3.090603      3.904214
  H      -9.299240      1.962647      4.678131
  N      -3.028731      3.088481      4.010859
  H      -3.541046      2.837540      3.165174
  H      -2.932562      4.091798      4.127846
98
Coordinates from ORCA-job orca E -6652.398823214349
  N      -2.100931      3.472420      6.453384
  Mo     -2.148150      1.874563      5.260896
  N      -3.132055      0.466808      6.243214
  C      -2.445326     -0.372855      7.225009
  C      -1.577928      0.471247      8.136931
  N      -0.708430      1.356782      7.342913
  C      -0.412684      2.650426      7.992711
  C      -0.838188      3.812092      7.069494
  C       0.486687      0.707842      6.786725
  C       0.807759      1.400323      5.467899
  N      -0.356493      1.301290      4.579807
  H      -0.072878      3.984413      6.297082
  H      -0.908049      4.748686      7.650888
  H       0.656264      2.719912      8.252070
  H      -0.985107      2.707044      8.928405
  H       1.692990      0.936621      5.004470
  H       1.077017      2.452750      5.657890
  H       0.252349     -0.347452      6.586567
  H       1.332834      0.748639      7.498586
  H      -3.173222     -0.916556      7.851925
  H      -1.845932     -1.149635      6.707877
  H      -2.237730      1.113091      8.735809
  H      -0.994177     -0.164688      8.828652
  C      -3.281347      3.941274      7.172173
  C      -3.768201      5.352747      6.824425
  O      -4.758911      5.295292      5.766275
  C      -4.457045      5.818329      4.567372
  O      -3.410155      6.386275      4.289271
  C      -5.580737      5.582158      3.588843
  N      -6.810768      5.645780      4.084914
  C      -7.831684      5.435275      3.216843
  N      -7.745570      5.129731      1.936400
  C      -6.486540      5.037914      1.416216
  C      -6.336000      4.676839      0.056190
  C      -5.077755      4.568735     -0.495563
  C      -3.928665      4.829818      0.285787
  C      -4.038783      5.192612      1.611922
  C      -5.320543      5.294207      2.215770
  C      -0.128075      0.428657      3.417837
  C      -0.409958      1.028925      2.044815
  O      -1.761118      1.091943      1.527516
  C      -2.845755      0.849727      2.305991
  O      -2.722983      0.555590      3.528738
  C      -4.135440      1.011585      1.664496
  N      -5.173198      1.059269      2.549079
  C      -6.401331      1.254457      2.060399
  N      -6.772578      1.363941      0.785822
  C      -5.761301      1.280623     -0.134719
  C      -6.106439      1.373274     -1.504131
  C      -5.135806      1.319227     -2.488026
  C      -3.784204      1.173406     -2.126574
  C      -3.415220      1.078761     -0.791868
  C      -4.382154      1.125666      0.240857
  C      -4.360566     -0.136347      5.731763
  C      -5.505532     -0.128618      6.735849
  O      -5.997741      1.213551      6.992097
  C      -7.054636      1.599722      6.247978
  O      -7.560203      0.913720      5.375914
  C      -7.554893      2.968342      6.660270
  N      -6.839538      3.601848      7.579487
  C      -7.281091      4.815451      7.986080
  N      -8.369823      5.445306      7.591654
  C      -9.121670      4.813011      6.646904
  C     -10.301313      5.452812      6.191072
  C     -11.088650      4.851296      5.234249
  C     -10.722445      3.594574      4.696806
  C      -9.580631      2.945228      5.117944
  C      -8.749871      3.531250      6.110534
  H      -3.063890      3.935472      8.258547
  H      -4.125417      3.249442      7.030393
  H      -2.944797      6.015267      6.526154
  H      -4.301232      5.785970      7.681872
  H      -8.835240      5.527876      3.641005
  H      -7.237846      4.463578     -0.517679
  H      -4.963028      4.262075     -1.535838
  H      -2.940469      4.733072     -0.166482
  H      -3.150238      5.409688      2.200455
  H      -0.644218     -0.538449      3.520386
  H       0.952489      0.204952      3.381374
  H       0.129899      0.427852      1.297377
  H      -0.020443      2.058699      2.012539
  H      -7.195732      1.341104      2.809922
  H      -7.162979      1.497718     -1.745908
  H      -5.416333      1.393514     -3.540474
  H      -3.015094      1.130880     -2.900082
  H      -2.366166      0.962676     -0.534929
  H      -4.671695      0.376330      4.809611
  H      -4.176895     -1.193137      5.451516
  H      -6.328390     -0.747568      6.354055
  H      -5.199355     -0.492272      7.725761
  H      -6.662447      5.317493      8.736549
  H     -10.548463      6.424749      6.619391
  H     -11.994646      5.346351      4.880669
  H     -11.346933      3.135834      3.928847
  H      -9.301484      1.985070      4.693604
  N      -3.075332      3.077585      4.030279
  H      -3.589487      2.816483      3.188480
  H      -2.975230      4.082759      4.131134
98
Coordinates from ORCA-job orca E -6652.399501591040
  N      -2.106010      3.475474      6.454612
  Mo     -2.152834      1.875581      5.264741
  N      -3.138394      0.460340      6.232521
  C      -2.456540     -0.386760      7.211539
  C      -1.594318      0.452370      8.133418
  N      -0.727624      1.347395      7.346609
  C      -0.436287      2.637074      8.006659
  C      -0.845914      3.804204      7.083636
  C       0.471675      0.704056      6.791807
  C       0.804944      1.410571      5.483684
  N      -0.352340      1.326635      4.584287
  H      -0.072608      3.975852      6.319191
  H      -0.916146      4.738612      7.668415
  H       0.629167      2.701261      8.281921
  H      -1.022316      2.690865      8.934042
  H       1.691498      0.946992      5.022650
  H       1.078429      2.459213      5.687449
  H       0.237011     -0.348222      6.576879
  H       1.312432      0.734613      7.510663
  H      -3.187122     -0.935352      7.830969
  H      -1.854311     -1.159587      6.692058
  H      -2.257708      1.085712      8.737398
  H      -1.008880     -0.187175      8.820241
  C      -3.288036      3.950997      7.166899
  C      -3.760340      5.369036      6.821441
  O      -4.756740      5.322204      5.767572
  C      -4.450211      5.832543      4.563965
  O      -3.398654      6.389122      4.280885
  C      -5.573600      5.592801      3.586180
  N      -6.804185      5.664867      4.079967
  C      -7.824326      5.443715      3.213756
  N      -7.737228      5.117647      1.938465
  C      -6.477935      5.019008      1.420260
  C      -6.326088      4.638126      0.065683
  C      -5.067551      4.525082     -0.484346
  C      -3.919138      4.800404      0.293026
  C      -4.030403      5.180759      1.614279
  C      -5.312370      5.287846      2.216627
  C      -0.105916      0.487652      3.401070
  C      -0.407971      1.113829      2.043959
  O      -1.756985      1.118955      1.517141
  C      -2.835532      0.855888      2.298240
  O      -2.704939      0.555864      3.517764
  C      -4.129036      0.997667      1.658103
  N      -5.164709      1.030391      2.544780
  C      -6.396941      1.210526      2.060391
  N      -6.772717      1.317434      0.787116
  C      -5.763132      1.246183     -0.136569
  C      -6.113725      1.334385     -1.504772
  C      -5.145494      1.290404     -2.491738
  C      -3.791496      1.158674     -2.134474
  C      -3.417082      1.068884     -0.801036
  C      -4.380814      1.107311      0.234997
  C      -4.364720     -0.138199      5.710042
  C      -5.515346     -0.138260      6.707930
  O      -6.004037      1.202482      6.977323
  C      -7.057347      1.601764      6.235212
  O      -7.565762      0.927215      5.355706
  C      -7.548114      2.970299      6.658464
  N      -6.824152      3.594348      7.577304
  C      -7.255242      4.808952      7.991967
  N      -8.340270      5.449171      7.604114
  C      -9.101252      4.826597      6.660042
  C     -10.277629      5.477468      6.212027
  C     -11.075182      4.884882      5.258121
  C     -10.722835      3.626228      4.716025
  C      -9.583876      2.966490      5.128704
  C      -8.742334      3.543489      6.117715
  H      -3.079168      3.937731      8.254844
  H      -4.137576      3.268192      7.015204
  H      -2.930701      6.021701      6.518840
  H      -4.284302      5.808915      7.681028
  H      -8.828491      5.543530      3.634961
  H      -7.227456      4.414468     -0.505037
  H      -4.951927      4.203750     -1.520130
  H      -2.930758      4.699943     -0.158054
  H      -3.142214      5.407895      2.199706
  H      -0.595849     -0.495701      3.479412
  H       0.980048      0.293951      3.357868
  H       0.165660      0.563437      1.283148
  H      -0.070365      2.162432      2.045258
  H      -7.189923      1.286445      2.812819
  H      -7.172338      1.446455     -1.743475
  H      -5.430112      1.360952     -3.543363
  H      -3.024615      1.123205     -2.910607
  H      -2.366085      0.963015     -0.547620
  H      -4.670044      0.381346      4.789798
  H      -4.180663     -1.193019      5.422651
  H      -6.338342     -0.750135      6.315302
  H      -5.215016     -0.514377      7.694991
  H      -6.629925      5.302935      8.742306
  H     -10.514617      6.450178      6.644390
  H     -11.978965      5.388385      4.910747
  H     -11.355863      3.174290      3.950989
  H      -9.315096      2.004940      4.700778
  N      -3.112243      3.065819      4.047510
  H      -3.630939      2.794758      3.211491
  H      -3.005870      4.071721      4.131932
98
Coordinates from ORCA-job orca E -6652.400142883122
  N      -2.098610      3.475050      6.458081
  Mo     -2.152361      1.872463      5.271840
  N      -3.139952      0.453289      6.230481
  C      -2.463004     -0.399482      7.208513
  C      -1.600995      0.434737      8.135319
  N      -0.735414      1.333613      7.351367
  C      -0.442415      2.620030      8.017341
  C      -0.837604      3.791687      7.093967
  C       0.464151      0.690855      6.795387
  C       0.807712      1.406741      5.495259
  N      -0.345977      1.340566      4.588619
  H      -0.059259      3.959421      6.333976
  H      -0.903514      4.725016      7.680859
  H       0.620736      2.677232      8.303480
  H      -1.037286      2.674854      8.939012
  H       1.692291      0.939138      5.034719
  H       1.090192      2.450967      5.709679
  H       0.225176     -0.358178      6.569392
  H       1.301772      0.710529      7.518277
  H      -3.196337     -0.948970      7.823856
  H      -1.861092     -1.171747      6.687960
  H      -2.264258      1.063966      8.743743
  H      -1.014617     -0.208351      8.817961
  C      -3.277719      3.959578      7.169788
  C      -3.734704      5.384853      6.830182
  O      -4.742141      5.351027      5.785969
  C      -4.437639      5.850572      4.577026
  O      -3.383057      6.396571      4.284770
  C      -5.568875      5.614124      3.607467
  N      -6.795905      5.693593      4.109135
  C      -7.822637      5.470570      3.251487
  N      -7.745481      5.135367      1.977939
  C      -6.490255      5.030947      1.451174
  C      -6.349212      4.642382      0.097654
  C      -5.095182      4.524844     -0.461525
  C      -3.940399      4.802115      0.305708
  C      -4.040984      5.188326      1.626314
  C      -5.318069      5.301398      2.237566
  C      -0.085440      0.537520      3.383568
  C      -0.413035      1.190172      2.045093
  O      -1.757824      1.136321      1.510987
  C      -2.829817      0.855315      2.295352
  O      -2.692555      0.551762      3.512545
  C      -4.126543      0.981021      1.656448
  N      -5.160590      1.009115      2.544415
  C      -6.395341      1.179449      2.062231
  N      -6.773558      1.280079      0.789329
  C      -5.765024      1.210732     -0.135968
  C      -6.118391      1.290981     -1.503693
  C      -5.151692      1.247098     -2.492369
  C      -3.796568      1.122986     -2.137146
  C      -3.419294      1.041640     -0.803927
  C      -4.381270      1.081692      0.233605
  C      -4.364954     -0.142216      5.700494
  C      -5.521709     -0.143789      6.691140
  O      -6.009175      1.196846      6.962240
  C      -7.059297      1.599244      6.217562
  O      -7.569054      0.925583      5.338104
  C      -7.544001      2.971237      6.636274
  N      -6.814062      3.597711      7.548802
  C      -7.237033      4.817705      7.955679
  N      -8.318142      5.462292      7.564327
  C      -9.085574      4.837134      6.627135
  C     -10.258324      5.492365      6.176240
  C     -11.063267      4.896222      5.230766
  C     -10.722346      3.629455      4.700483
  C      -9.586479      2.965684      5.115319
  C      -8.736996      3.546795      6.095241
  H      -3.072091      3.937775      8.258178
  H      -4.134526      3.287516      7.012269
  H      -2.899713      6.026780      6.519604
  H      -4.244839      5.831126      7.694706
  H      -8.823691      5.576974      3.678359
  H      -7.255482      4.417057     -0.464614
  H      -4.987887      4.197943     -1.496453
  H      -2.955690      4.697771     -0.152475
  H      -3.147603      5.415713      2.204003
  H      -0.549509     -0.460339      3.437846
  H       1.004749      0.373316      3.330888
  H       0.189770      0.693923      1.270194
  H      -0.129825      2.254379      2.080586
  H      -7.187233      1.252863      2.816139
  H      -7.177897      1.396309     -1.741120
  H      -5.438630      1.311328     -3.543769
  H      -3.031139      1.086710     -2.914682
  H      -2.367395      0.941021     -0.551882
  H      -4.664460      0.378646      4.778933
  H      -4.180848     -1.196801      5.412290
  H      -6.343643     -0.752143      6.290922
  H      -5.227975     -0.525140      7.678293
  H      -6.607455      5.313149      8.701561
  H     -10.487174      6.470794      6.600009
  H     -11.964554      5.402851      4.881421
  H     -11.361787      3.174247      3.942733
  H      -9.325929      1.997940      4.696322
  N      -3.141355      3.050825      4.067998
  H      -3.667976      2.770452      3.239791
  H      -3.027276      4.057182      4.135333
98
Coordinates from ORCA-job orca E -6652.400823065755
  N      -2.109436      3.479855      6.459053
  Mo     -2.163783      1.877323      5.274406
  N      -3.152971      0.450762      6.218955
  C      -2.483352     -0.409808      7.195837
  C      -1.624526      0.420041      8.130737
  N      -0.759357      1.324604      7.352486
  C      -0.467145      2.607367      8.025836
  C      -0.848878      3.784849      7.103589
  C       0.442227      0.684338      6.796488
  C       0.798028      1.412755      5.506891
  N      -0.350046      1.367056      4.590802
  H      -0.064977      3.950222      6.349099
  H      -0.911238      4.716005      7.694286
  H       0.593717      2.659563      8.321968
  H      -1.069436      2.661652      8.942797
  H       1.681726      0.943430      5.046799
  H       1.088063      2.452141      5.735028
  H       0.199054     -0.360677      6.556358
  H       1.275454      0.691761      7.524517
  H      -3.220194     -0.961806      7.804704
  H      -1.880409     -1.180717      6.674700
  H      -2.289229      1.043729      8.743252
  H      -1.038061     -0.226605      8.809888
  C      -3.288306      3.975317      7.163382
  C      -3.729601      5.405561      6.819281
  O      -4.738182      5.376280      5.775144
  C      -4.424383      5.857332      4.560609
  O      -3.364848      6.391985      4.265726
  C      -5.550141      5.607835      3.587360
  N      -6.779942      5.693094      4.080933
  C      -7.801419      5.452062      3.221801
  N      -7.716480      5.091585      1.955979
  C      -6.458375      4.982173      1.437074
  C      -6.308950      4.567622      0.092455
  C      -5.051906      4.445748     -0.458698
  C      -3.901764      4.743782      0.307867
  C      -4.010791      5.153586      1.621163
  C      -5.290764      5.272134      2.224026
  C      -0.068471      0.611422      3.361308
  C      -0.424636      1.297784      2.046635
  O      -1.758986      1.176642      1.499796
  C      -2.825665      0.869848      2.281739
  O      -2.687018      0.561171      3.496890
  C      -4.122910      0.973201      1.638201
  N      -5.159890      0.981071      2.522088
  C      -6.396531      1.130391      2.037265
  N      -6.771729      1.230184      0.763497
  C      -5.758404      1.179948     -0.158764
  C      -6.107528      1.258934     -1.527008
  C      -5.136669      1.230273     -2.512684
  C      -3.781664      1.121924     -2.153293
  C      -3.408249      1.042925     -0.818600
  C      -4.374250      1.070460      0.215149
  C      -4.377633     -0.138371      5.679745
  C      -5.539366     -0.149437      6.663824
  O      -6.020340      1.189845      6.952100
  C      -7.072007      1.606943      6.217748
  O      -7.594494      0.944808      5.336789
  C      -7.544893      2.976692      6.655225
  N      -6.800051      3.590704      7.564393
  C      -7.209368      4.810172      7.985825
  N      -8.289567      5.465798      7.611333
  C      -9.073444      4.853383      6.679223
  C     -10.246576      5.520758      6.248127
  C     -11.068807      4.936399      5.310027
  C     -10.745118      3.670448      4.767705
  C      -9.608487      2.995380      5.162037
  C      -8.741167      3.564282      6.133807
  H      -3.091729      3.950433      8.253366
  H      -4.151089      3.313062      6.998166
  H      -2.887859      6.036050      6.503844
  H      -4.234205      5.861991      7.681748
  H      -8.805724      5.562382      3.639806
  H      -7.211852      4.326962     -0.468961
  H      -4.937954      4.099475     -1.486616
  H      -2.914622      4.636242     -0.144247
  H      -3.120365      5.395645      2.197974
  H      -0.500956     -0.402324      3.380209
  H       1.025970      0.483506      3.300774
  H       0.211072      0.870729      1.257490
  H      -0.207651      2.375515      2.125926
  H      -7.192357      1.183716      2.788903
  H      -7.167596      1.349535     -1.767644
  H      -5.420565      1.293086     -3.565007
  H      -3.013500      1.096071     -2.928556
  H      -2.356024      0.954271     -0.562699
  H      -4.672888      0.390312      4.761032
  H      -4.194269     -1.190760      5.382821
  H      -6.362605     -0.747224      6.250784
  H      -5.251764     -0.548405      7.646041
  H      -6.567759      5.295317      8.728417
  H     -10.462620      6.498109      6.680995
  H     -11.970882      5.451945      4.976025
  H     -11.399144      3.224602      4.016805
  H      -9.361058      2.027994      4.734363
  N      -3.179146      3.047524      4.084493
  H      -3.712251      2.760010      3.262567
  H      -3.063408      4.054317      4.141874
98
Coordinates from ORCA-job orca E -6652.401504678794
  N      -2.114784      3.479069      6.460589
  Mo     -2.169595      1.874768      5.278871
  N      -3.158516      0.442048      6.212212
  C      -2.493894     -0.420436      7.188357
  C      -1.638583      0.408137      8.125554
  N      -0.775943      1.316806      7.350133
  C      -0.484662      2.596200      8.030439
  C      -0.855382      3.777265      7.110227
  C       0.426771      0.678282      6.795194
  C       0.794647      1.414293      5.514770
  N      -0.349150      1.386331      4.593008
  H      -0.068040      3.941327      6.359315
  H      -0.916222      4.706832      7.703335
  H       0.573575      2.644010      8.336981
  H      -1.095507      2.649148      8.941722
  H       1.675809      0.939612      5.055835
  H       1.094620      2.448866      5.753802
  H       0.181443     -0.364023      6.545369
  H       1.255314      0.677127      7.528573
  H      -3.233113     -0.973148      7.793607
  H      -1.888931     -1.189931      6.667375
  H      -2.305066      1.028114      8.739938
  H      -1.050136     -0.239211      8.802338
  C      -3.292992      3.980862      7.161046
  C      -3.720472      5.416530      6.820611
  O      -4.732995      5.398889      5.779973
  C      -4.416228      5.870750      4.562449
  O      -3.351972      6.395127      4.265376
  C      -5.541671      5.616967      3.589340
  N      -6.772249      5.709310      4.080052
  C      -7.792865      5.459330      3.223152
  N      -7.706972      5.082928      1.961710
  C      -6.448363      4.966061      1.446056
  C      -6.298713      4.533142      0.107233
  C      -5.041525      4.403910     -0.442086
  C      -3.891933      4.712467      0.321296
  C      -4.000928      5.138976      1.629201
  C      -5.281230      5.265872      2.230201
  C      -0.054103      0.677202      3.339845
  C      -0.445441      1.392662      2.051250
  O      -1.767644      1.207376      1.494746
  C      -2.825647      0.874711      2.277572
  O      -2.678127      0.560203      3.489282
  C      -4.126292      0.957699      1.635575
  N      -5.162751      0.953749      2.519757
  C      -6.401450      1.089465      2.034977
  N      -6.777247      1.187349      0.761450
  C      -5.763592      1.148493     -0.160491
  C      -6.113163      1.226515     -1.528720
  C      -5.142119      1.207273     -2.514234
  C      -3.785987      1.109143     -2.155075
  C      -3.412106      1.032047     -0.820400
  C      -4.378849      1.051290      0.213077
  C      -4.380574     -0.144739      5.666743
  C      -5.544638     -0.157900      6.647693
  O      -6.021829      1.180777      6.944392
  C      -7.070554      1.606347      6.211353
  O      -7.590754      0.955303      5.321100
  C      -7.535461      2.977782      6.653694
  N      -6.786721      3.584570      7.564633
  C      -7.188289      4.805514      7.989058
  N      -8.263693      5.469564      7.615848
  C      -9.051388      4.864275      6.682473
  C     -10.219728      5.540622      6.251842
  C     -11.045560      4.963667      5.312251
  C     -10.730994      3.695949      4.768498
  C      -9.599413      3.012286      5.162557
  C      -8.728076      3.574213      6.134486
  H      -3.102751      3.947781      8.251874
  H      -4.160207      3.326982      6.987396
  H      -2.873514      6.038619      6.502770
  H      -4.217829      5.877403      7.684901
  H      -8.797197      5.577851      3.638564
  H      -7.201720      4.285214     -0.450795
  H      -4.927209      4.043948     -1.465219
  H      -2.904530      4.599221     -0.128847
  H      -3.110579      5.388190      2.202699
  H      -0.457174     -0.349237      3.332129
  H       1.042870      0.583816      3.268827
  H       0.213383      1.033440      1.247905
  H      -0.292375      2.477574      2.172663
  H      -7.197460      1.133910      2.786420
  H      -7.173892      1.307719     -1.769929
  H      -5.426737      1.269074     -3.566357
  H      -3.017655      1.089994     -2.930251
  H      -2.359371      0.951586     -0.564318
  H      -4.673238      0.385557      4.748094
  H      -4.196039     -1.196322      5.368008
  H      -6.368453     -0.750398      6.227990
  H      -5.260864     -0.564842      7.627802
  H      -6.543598      5.284121      8.733147
  H     -10.429183      6.518757      6.686058
  H     -11.943722      5.486130      4.978630
  H     -11.388141      3.255495      4.017211
  H      -9.358113      2.043851      4.733574
  N      -3.211309      3.031949      4.101382
  H      -3.751357      2.735649      3.287015
  H      -3.092734      4.038957      4.145678
98
Coordinates from ORCA-job orca E -6652.402208217654
  N      -2.112867      3.476463      6.461313
  Mo     -2.169633      1.869276      5.282910
  N      -3.160321      0.432024      6.208292
  C      -2.503070     -0.430695      7.189218
  C      -1.649639      0.397286      8.128617
  N      -0.785754      1.305817      7.354187
  C      -0.492957      2.584259      8.037083
  C      -0.853614      3.767428      7.116469
  C       0.415838      0.663549      6.800567
  C       0.796810      1.403348      5.526819
  N      -0.343223      1.397363      4.598330
  H      -0.063143      3.928681      6.368273
  H      -0.911862      4.696724      7.710262
  H       0.563204      2.627539      8.351588
  H      -1.110185      2.638812      8.943922
  H       1.673173      0.918830      5.069093
  H       1.111163      2.432075      5.774128
  H       0.164370     -0.375569      6.543834
  H       1.240666      0.652832      7.538167
  H      -3.246715     -0.980502      7.791458
  H      -1.897683     -1.202446      6.671933
  H      -2.316601      1.017647      8.742093
  H      -1.061786     -0.250056      8.805953
  C      -3.289517      3.986416      7.159480
  C      -3.703409      5.427085      6.822072
  O      -4.722532      5.421691      5.787544
  C      -4.406253      5.885252      4.566607
  O      -3.338826      6.400109      4.264339
  C      -5.536269      5.633624      3.597805
  N      -6.765364      5.733592      4.090874
  C      -7.788925      5.482182      3.238002
  N      -7.707365      5.096693      1.978769
  C      -6.450344      4.972311      1.460786
  C      -6.305324      4.529622      0.124566
  C      -5.049703      4.393593     -0.427280
  C      -3.897675      4.704611      0.331079
  C      -4.002099      5.139713      1.636411
  C      -5.280502      5.274213      2.240024
  C      -0.036530      0.734486      3.323022
  C      -0.462673      1.475913      2.059894
  O      -1.768439      1.228617      1.489783
  C      -2.820369      0.873780      2.270995
  O      -2.666060      0.555606      3.481057
  C      -4.122799      0.939436      1.630192
  N      -5.157144      0.932679      2.516259
  C      -6.397515      1.061011      2.033546
  N      -6.776429      1.155315      0.760732
  C      -5.764952      1.117678     -0.163226
  C      -6.117815      1.191818     -1.531042
  C      -5.148922      1.171715     -2.518454
  C      -3.791647      1.075923     -2.162137
  C      -3.414579      1.003652     -0.828173
  C      -4.379037      1.025429      0.207622
  C      -4.380398     -0.154105      5.657317
  C      -5.549081     -0.162452      6.632687
  O      -6.020592      1.178591      6.928371
  C      -7.064339      1.610729      6.192298
  O      -7.585402      0.963656      5.299611
  C      -7.526681      2.981999      6.638427
  N      -6.774312      3.586488      7.547805
  C      -7.172836      4.807458      7.975232
  N      -8.248403      5.473651      7.606421
  C      -9.039903      4.870537      6.674863
  C     -10.208749      5.548936      6.248740
  C     -11.038261      4.974109      5.311046
  C     -10.727475      3.706307      4.765290
  C      -9.595800      3.020527      5.155303
  C      -8.720280      3.580678      6.124331
  H      -3.103154      3.947725      8.250755
  H      -4.161502      3.340349      6.981174
  H      -2.851628      6.039907      6.499070
  H      -4.190791      5.893525      7.688979
  H      -8.791904      5.608073      3.654874
  H      -7.210404      4.280148     -0.429398
  H      -4.938775      4.026228     -1.448207
  H      -2.911697      4.585672     -0.120708
  H      -3.109822      5.389452      2.206309
  H      -0.410775     -0.302655      3.288734
  H       1.062074      0.674854      3.242335
  H       0.217454      1.188548      1.245805
  H      -0.375005      2.562479      2.224496
  H      -7.191635      1.105357      2.786679
  H      -7.179333      1.269867     -1.770337
  H      -5.435987      1.230427     -3.570073
  H      -3.025103      1.055092     -2.939003
  H      -2.361303      0.925072     -0.574406
  H      -4.668065      0.373151      4.735651
  H      -4.195713     -1.206805      5.362246
  H      -6.373626     -0.750413      6.208023
  H      -5.272765     -0.571865      7.613774
  H      -6.524531      5.284215      8.717279
  H     -10.415590      6.526929      6.684488
  H     -11.936648      5.498188      4.980604
  H     -11.387928      3.267313      4.016044
  H      -9.357082      2.052130      4.724726
  N      -3.231457      3.016588      4.114339
  H      -3.780271      2.712765      3.308331
  H      -3.111016      4.024130      4.147415
98
Coordinates from ORCA-job orca E -6652.402900165096
  N      -2.109334      3.471169      6.473782
  Mo     -2.172090      1.864536      5.294368
  N      -3.156423      0.417685      6.214452
  C      -2.501171     -0.443352      7.198130
  C      -1.645877      0.386174      8.134560
  N      -0.784752      1.294282      7.356080
  C      -0.485617      2.571117      8.040474
  C      -0.845619      3.756873      7.124008
  C       0.411735      0.647900      6.795749
  C       0.798044      1.391695      5.526883
  N      -0.344067      1.412216      4.600396
  H      -0.058614      3.916546      6.371583
  H      -0.897123      4.685491      7.719512
  H       0.571434      2.610461      8.352483
  H      -1.100421      2.625427      8.949005
  H       1.664296      0.895248      5.062292
  H       1.131237      2.413435      5.781086
  H       0.152150     -0.387834      6.533895
  H       1.237767      0.627397      7.531929
  H      -3.245599     -0.990248      7.801785
  H      -1.897224     -1.217518      6.682578
  H      -2.310602      1.008007      8.748920
  H      -1.054906     -0.259548      8.810788
  C      -3.280345      3.990114      7.175010
  C      -3.680252      5.434545      6.837765
  O      -4.704213      5.438937      5.807921
  C      -4.385589      5.888954      4.582390
  O      -3.313684      6.390590      4.274286
  C      -5.520889      5.642976      3.618167
  N      -6.748069      5.758172      4.112472
  C      -7.775188      5.507297      3.263630
  N      -7.698923      5.106481      2.008612
  C      -6.443703      4.965570      1.489995
  C      -6.304123      4.504412      0.159290
  C      -5.050090      4.352070     -0.392713
  C      -3.894956      4.665316      0.359650
  C      -3.994119      5.117674      1.659246
  C      -5.270564      5.268366      2.263628
  C      -0.032120      0.804789      3.299670
  C      -0.504102      1.574817      2.069198
  O      -1.792381      1.268377      1.489503
  C      -2.834791      0.887904      2.271562
  O      -2.667807      0.561281      3.478135
  C      -4.140987      0.936500      1.638142
  N      -5.170181      0.918288      2.529547
  C      -6.414031      1.036706      2.053109
  N      -6.800725      1.131737      0.782541
  C      -5.794299      1.104415     -0.146785
  C      -6.154367      1.179134     -1.513167
  C      -5.189795      1.167423     -2.504695
  C      -3.829919      1.078390     -2.155032
  C      -3.446117      1.005896     -0.823236
  C      -4.405890      1.021256      0.217034
  C      -4.374540     -0.172228      5.662491
  C      -5.547573     -0.171759      6.632865
  O      -6.016110      1.172880      6.917568
  C      -7.052262      1.604458      6.170758
  O      -7.565843      0.955262      5.275197
  C      -7.513923      2.980151      6.604361
  N      -6.766090      3.589035      7.514391
  C      -7.163885      4.814419      7.930234
  N      -8.235113      5.480999      7.549501
  C      -9.021415      4.873628      6.616242
  C     -10.184882      5.552400      6.176097
  C     -11.008152      4.973726      5.235240
  C     -10.696806      3.701290      4.700636
  C      -9.570710      3.014726      5.105009
  C      -8.701578      3.579062      6.077181
  H      -3.093075      3.948721      8.266055
  H      -4.157495      3.351108      6.997172
  H      -2.823234      6.036666      6.508340
  H      -4.157731      5.908963      7.705796
  H      -8.776433      5.646532      3.680887
  H      -7.211694      4.254510     -0.390398
  H      -4.943265      3.970599     -1.408969
  H      -2.910492      4.533524     -0.091943
  H      -3.099545      5.368459      2.224781
  H      -0.375356     -0.242072      3.236173
  H       1.066854      0.782447      3.204453
  H       0.188397      1.368481      1.241503
  H      -0.484026      2.656143      2.283461
  H      -7.204317      1.072823      2.810576
  H      -7.217721      1.249533     -1.747587
  H      -5.481982      1.226570     -3.554886
  H      -3.067007      1.062790     -2.935573
  H      -2.391145      0.932347     -0.574439
  H      -4.659398      0.347364      4.736004
  H      -4.188419     -1.227125      5.375683
  H      -6.371748     -0.759305      6.206761
  H      -5.278882     -0.576115      7.617937
  H      -6.518635      5.294702      8.672603
  H     -10.392568      6.533962      6.603340
  H     -11.902140      5.498183      4.893616
  H     -11.352440      3.259225      3.948943
  H      -9.331144      2.042805      4.682897
  N      -3.257439      3.009942      4.144796
  H      -3.821550      2.704361      3.349740
  H      -3.141834      4.018264      4.178293
98
Coordinates from ORCA-job orca E -6652.403663292883
  N      -2.115158      3.464763      6.474428
  Mo     -2.177692      1.855580      5.297958
  N      -3.159340      0.402200      6.213987
  C      -2.509648     -0.454158      7.205185
  C      -1.655897      0.380280      8.138023
  N      -0.794731      1.286162      7.356011
  C      -0.492426      2.562671      8.040215
  C      -0.849162      3.747682      7.123202
  C       0.399531      0.635308      6.795732
  C       0.795852      1.379036      5.531621
  N      -0.344980      1.423094      4.604702
  H      -0.062962      3.903111      6.368606
  H      -0.896111      4.677694      7.716838
  H       0.564424      2.599051      8.353144
  H      -1.107968      2.618468      8.948181
  H       1.652911      0.869110      5.063893
  H       1.147103      2.394491      5.790382
  H       0.134135     -0.398241      6.531383
  H       1.223681      0.608356      7.533919
  H      -3.257266     -0.995266      7.809909
  H      -1.905755     -1.232821      6.696137
  H      -2.321035      1.006178      8.747647
  H      -1.064068     -0.260775      8.817995
  C      -3.283716      3.991936      7.173883
  C      -3.670440      5.438697      6.834376
  O      -4.694511      5.451175      5.804911
  C      -4.371968      5.892776      4.577347
  O      -3.297548      6.388332      4.268380
  C      -5.510011      5.653160      3.614870
  N      -6.736195      5.775011      4.109747
  C      -7.764835      5.525974      3.262074
  N      -7.690843      5.120159      2.008309
  C      -6.436190      4.971696      1.489703
  C      -6.298970      4.503486      0.161147
  C      -5.045312      4.341806     -0.389886
  C      -3.889082      4.652817      0.361415
  C      -3.985947      5.112698      1.658160
  C      -5.261987      5.272856      2.261885
  C      -0.022882      0.868136      3.283708
  C      -0.536424      1.658122      2.081947
  O      -1.801262      1.293124      1.486369
  C      -2.838511      0.890851      2.264800
  O      -2.664610      0.558558      3.469486
  C      -4.144356      0.921655      1.631490
  N      -5.174648      0.895563      2.521372
  C      -6.418218      1.004449      2.041400
  N      -6.803313      1.095851      0.769752
  C      -5.795227      1.074098     -0.157349
  C      -6.151463      1.145255     -1.525498
  C      -5.183443      1.137726     -2.513353
  C      -3.823619      1.055927     -2.159443
  C      -3.443931      0.987801     -0.826500
  C      -4.407658      1.000610      0.210097
  C      -4.377527     -0.188450      5.662190
  C      -5.552278     -0.177097      6.630989
  O      -6.011445      1.171964      6.912154
  C      -7.043122      1.609949      6.163147
  O      -7.557779      0.964174      5.265798
  C      -7.502659      2.985649      6.600637
  N      -6.752646      3.590893      7.511248
  C      -7.149606      4.814487      7.933701
  N      -8.223553      5.481333      7.561019
  C      -9.011582      4.878055      6.626612
  C     -10.177714      5.557276      6.193781
  C     -11.001703      4.983560      5.250552
  C     -10.688751      3.715711      4.705987
  C      -9.560718      3.028599      5.103820
  C      -8.691221      3.587464      6.078643
  H      -3.099226      3.949280      8.265427
  H      -4.163881      3.357727      6.994327
  H      -2.807818      6.031655      6.502685
  H      -4.142891      5.920346      7.701181
  H      -8.764985      5.669168      3.680821
  H      -7.207296      4.255345     -0.388061
  H      -4.940200      3.954208     -1.403989
  H      -2.904982      4.512529     -0.088579
  H      -3.090876      5.361446      2.223785
  H      -0.333837     -0.187345      3.194501
  H       1.075659      0.884092      3.180645
  H       0.166297      1.531170      1.247477
  H      -0.584377      2.728452      2.342307
  H      -7.210164      1.035879      2.797180
  H      -7.214480      1.209473     -1.763595
  H      -5.472357      1.194306     -3.564610
  H      -3.058109      1.042648     -2.937448
  H      -2.389191      0.919977     -0.573560
  H      -4.660871      0.325889      4.732546
  H      -4.192740     -1.245420      5.381962
  H      -6.379647     -0.759721      6.204012
  H      -5.290072     -0.580285      7.618075
  H      -6.501299      5.291747      8.675338
  H     -10.386505      6.535537      6.628019
  H     -11.897399      5.508573      4.914244
  H     -11.344709      3.277851      3.952131
  H      -9.320168      2.060256      4.674236
  N      -3.278630      2.995788      4.157884
  H      -3.854293      2.687420      3.372025
  H      -3.164308      4.004168      4.188460
98
Coordinates from ORCA-job orca E -6652.404425763433
  N      -2.128426      3.463398      6.464919
  Mo     -2.189682      1.849134      5.294715
  N      -3.170079      0.390094      6.205160
  C      -2.526994     -0.462677      7.204545
  C      -1.676571      0.376747      8.136031
  N      -0.814921      1.281654      7.351603
  C      -0.510253      2.557323      8.035840
  C      -0.860321      3.740630      7.114831
  C       0.379504      0.628246      6.793307
  C       0.787532      1.374568      5.535457
  N      -0.350591      1.440910      4.607367
  H      -0.072237      3.888711      6.360541
  H      -0.902750      4.672955      7.705036
  H       0.545993      2.589462      8.351450
  H      -1.128002      2.616080      8.942144
  H       1.636558      0.853352      5.065135
  H       1.154142      2.383687      5.799673
  H       0.109576     -0.402711      6.523409
  H       1.200358      0.593495      7.534823
  H      -3.278513     -0.998392      7.809372
  H      -1.922688     -1.245915      6.703265
  H      -2.344192      1.005098      8.740286
  H      -1.084724     -0.259332      8.820499
  C      -3.294181      4.001573      7.161340
  C      -3.665274      5.452909      6.822950
  O      -4.691447      5.477909      5.795674
  C      -4.367957      5.917837      4.567555
  O      -3.289782      6.402750      4.255034
  C      -5.502544      5.667465      3.604255
  N      -6.730141      5.794285      4.094187
  C      -7.755981      5.531405      3.247092
  N      -7.677973      5.107993      1.999740
  C      -6.421620      4.954668      1.486227
  C      -6.280210      4.467165      0.165225
  C      -5.024888      4.297416     -0.379363
  C      -3.870933      4.618865      0.370998
  C      -3.971703      5.098176      1.660440
  C      -5.249943      5.268012      2.257481
  C      -0.014075      0.938226      3.268905
  C      -0.568712      1.742824      2.095170
  O      -1.802494      1.314990      1.477476
  C      -2.836732      0.891700      2.250992
  O      -2.659843      0.555224      3.454046
  C      -4.139458      0.904176      1.612048
  N      -5.175156      0.870291      2.495167
  C      -6.416226      0.970645      2.006141
  N      -6.792640      1.059628      0.731465
  C      -5.777790      1.041904     -0.188571
  C      -6.122556      1.109546     -1.559859
  C      -5.145885      1.104234     -2.539236
  C      -3.788569      1.028309     -2.174149
  C      -3.420169      0.965128     -0.838001
  C      -4.393287      0.976910      0.189502
  C      -4.387510     -0.199724      5.649765
  C      -5.565056     -0.184565      6.615985
  O      -6.014700      1.166458      6.904547
  C      -7.045952      1.616711      6.162399
  O      -7.572142      0.978722      5.266157
  C      -7.496228      2.990572      6.614938
  N      -6.736077      3.583718      7.525097
  C      -7.124873      4.803911      7.964620
  N      -8.201560      5.476751      7.611269
  C      -8.999896      4.886555      6.677160
  C     -10.169019      5.573060      6.264503
  C     -11.002613      5.013462      5.321325
  C     -10.696307      3.753216      4.755807
  C      -9.565625      3.059216      5.133731
  C      -8.687043      3.602562      6.109425
  H      -3.113321      3.956104      8.253474
  H      -4.179092      3.375136      6.978874
  H      -2.796277      6.035780      6.489835
  H      -4.130457      5.940385      7.690554
  H      -8.757319      5.676868      3.661941
  H      -7.186328      4.210407     -0.383711
  H      -4.916732      3.894204     -1.386945
  H      -2.885316      4.470289     -0.073148
  H      -3.078758      5.354359      2.226876
  H      -0.286730     -0.125383      3.150234
  H       1.082705      0.997674      3.163683
  H       0.142768      1.697568      1.260446
  H      -0.688847      2.796017      2.399672
  H      -7.213698      0.996663      2.756491
  H      -7.183420      1.169807     -1.806850
  H      -5.425823      1.158123     -3.593111
  H      -3.016670      1.016094     -2.945865
  H      -2.367197      0.901955     -0.575024
  H      -4.667861      0.315278      4.719167
  H      -4.204006     -1.257198      5.371225
  H      -6.395776     -0.759326      6.184795
  H      -5.308028     -0.593721      7.602063
  H      -6.467107      5.271406      8.704322
  H     -10.372255      6.545699      6.713849
  H     -11.900633      5.544297      5.000575
  H     -11.359446      3.327148      4.001488
  H      -9.330866      2.096566      4.688563
  N      -3.306906      2.977765      4.159114
  H      -3.889253      2.662716      3.380731
  H      -3.196644      3.986023      4.184013
98
Coordinates from ORCA-job orca E -6652.405156623183
  N      -2.132547      3.460032      6.471840
  Mo     -2.196853      1.844118      5.303895
  N      -3.170263      0.376453      6.208100
  C      -2.529493     -0.473192      7.211230
  C      -1.679600      0.369660      8.140111
  N      -0.821027      1.274542      7.351938
  C      -0.511750      2.548970      8.037018
  C      -0.860898      3.733391      7.117210
  C       0.370639      0.619265      6.789124
  C       0.784421      1.370628      5.535947
  N      -0.355400      1.459953      4.611454
  H      -0.074955      3.878369      6.360376
  H      -0.898327      4.665933      7.707345
  H       0.545278      2.578195      8.350498
  H      -1.127428      2.608283      8.944689
  H       1.623777      0.839955      5.059175
  H       1.167090      2.372428      5.806052
  H       0.094885     -0.408406      6.512549
  H       1.191362      0.575107      7.530252
  H      -3.281832     -1.006202      7.817463
  H      -1.925321     -1.258752      6.713627
  H      -2.347460      0.998315      8.743822
  H      -1.085288     -0.263480      8.825040
  C      -3.293312      4.007592      7.168559
  C      -3.652335      5.461409      6.826677
  O      -4.677378      5.489991      5.798075
  C      -4.346374      5.917960      4.567392
  O      -3.266437      6.399836      4.256651
  C      -5.481245      5.672731      3.602838
  N      -6.708985      5.809391      4.089864
  C      -7.734821      5.548129      3.242309
  N      -7.657220      5.118301      1.997217
  C      -6.401008      4.955458      1.486489
  C      -6.260343      4.460856      0.168073
  C      -5.005246      4.281018     -0.373642
  C      -3.850502      4.598067      0.377507
  C      -3.950467      5.083792      1.664732
  C      -5.228639      5.265446      2.258289
  C      -0.014274      1.012509      3.254767
  C      -0.616971      1.832906      2.115686
  O      -1.819104      1.346215      1.479675
  C      -2.845008      0.897930      2.252074
  O      -2.658467      0.555696      3.451092
  C      -4.149910      0.891850      1.616593
  N      -5.181503      0.846483      2.503422
  C      -6.425588      0.937570      2.019791
  N      -6.807298      1.028593      0.747084
  C      -5.796008      1.019729     -0.177056
  C      -6.146492      1.089404     -1.546615
  C      -5.173631      1.090696     -2.529801
  C      -3.814566      1.018632     -2.170626
  C      -3.440415      0.954920     -0.836141
  C      -4.409644      0.962260      0.195199
  C      -4.384803     -0.215909      5.649281
  C      -5.567480     -0.198671      6.609067
  O      -6.014263      1.153367      6.896543
  C      -7.040890      1.607883      6.150705
  O      -7.564585      0.974042      5.250023
  C      -7.486262      2.983841      6.601446
  N      -6.727261      3.573238      7.514990
  C      -7.112914      4.794429      7.954273
  N      -8.186377      5.471064      7.598576
  C      -8.983460      4.884835      6.660854
  C     -10.149076      5.575454      6.245382
  C     -10.980537      5.020385      5.297608
  C     -10.675376      3.760845      4.729873
  C      -9.548168      3.062714      5.110677
  C      -8.672386      3.601095      6.091597
  H      -3.113434      3.961760      8.260868
  H      -4.182853      3.388155      6.985836
  H      -2.778324      6.035240      6.491128
  H      -4.113356      5.956330      7.692351
  H      -8.736047      5.701784      3.654356
  H      -7.167041      4.207248     -0.381380
  H      -4.897834      3.872715     -1.379277
  H      -2.865070      4.440505     -0.063919
  H      -3.057087      5.335697      2.232456
  H      -0.250636     -0.056139      3.104048
  H       1.078491      1.114313      3.142269
  H       0.093784      1.869556      1.280313
  H      -0.804961      2.862129      2.465245
  H      -7.220093      0.956064      2.773487
  H      -7.208499      1.145550     -1.789313
  H      -5.457969      1.145954     -3.582408
  H      -3.046110      1.010298     -2.945788
  H      -2.386396      0.895100     -0.577433
  H      -4.661270      0.296613      4.716101
  H      -4.199612     -1.274063      5.374813
  H      -6.397583     -0.770277      6.172572
  H      -5.316821     -0.609949      7.595978
  H      -6.455212      5.259343      8.695669
  H     -10.351355      6.547685      6.696033
  H     -11.875821      5.554491      4.974673
  H     -11.336614      3.338655      3.971727
  H      -9.314164      2.100316      4.664327
  N      -3.338129      2.962585      4.181936
  H      -3.931804      2.640623      3.414792
  H      -3.239501      3.972180      4.206116
98
Coordinates from ORCA-job orca E -6652.405847690953
  N      -2.132711      3.456739      6.472884
  Mo     -2.205514      1.836105      5.310192
  N      -3.170506      0.361806      6.211806
  C      -2.530835     -0.480611      7.220865
  C      -1.679633      0.368068      8.143209
  N      -0.823881      1.269410      7.348031
  C      -0.506462      2.543837      8.030067
  C      -0.855387      3.727058      7.108720
  C       0.363165      0.609552      6.781255
  C       0.781285      1.361535      5.529879
  N      -0.361937      1.473988      4.612634
  H      -0.073208      3.865836      6.347358
  H      -0.885949      4.661519      7.696127
  H       0.552064      2.569103      8.338841
  H      -1.118252      2.606843      8.940032
  H       1.607511      0.817187      5.045798
  H       1.183704      2.355201      5.801389
  H       0.081195     -0.415515      6.501114
  H       1.184494      0.557368      7.521030
  H      -3.283688     -1.007607      7.831903
  H      -1.928151     -1.271002      6.729375
  H      -2.347302      0.999333      8.744488
  H      -1.083202     -0.260388      8.830443
  C      -3.283713      4.015356      7.175929
  C      -3.629084      5.473938      6.837923
  O      -4.658137      5.513367      5.813549
  C      -4.328037      5.940388      4.581807
  O      -3.245517      6.413728      4.267371
  C      -5.465349      5.695768      3.619677
  N      -6.692001      5.843661      4.106542
  C      -7.720157      5.579356      3.262967
  N      -7.646429      5.136648      2.022209
  C      -6.391863      4.962747      1.511734
  C      -6.255464      4.453741      0.198337
  C      -5.002240      4.262620     -0.343368
  C      -3.844595      4.581672      0.402941
  C      -3.940254      5.080182      1.685752
  C      -5.216665      5.274730      2.278662
  C      -0.015799      1.075359      3.241385
  C      -0.663997      1.901372      2.132087
  O      -1.833545      1.360969      1.479013
  C      -2.854448      0.896492      2.251785
  O      -2.661354      0.550415      3.447475
  C      -4.160235      0.878393      1.617022
  N      -5.190520      0.826396      2.504439
  C      -6.435737      0.914447      2.022229
  N      -6.817937      1.009669      0.750385
  C      -5.807374      1.004391     -0.174697
  C      -6.159033      1.075556     -1.543606
  C      -5.186788      1.077356     -2.527540
  C      -3.827519      1.003066     -2.169866
  C      -3.452025      0.938579     -0.835801
  C      -4.420677      0.947294      0.196160
  C      -4.382971     -0.233949      5.653101
  C      -5.569563     -0.210373      6.607789
  O      -6.013747      1.143440      6.889045
  C      -7.036706      1.597613      6.138170
  O      -7.560204      0.961474      5.239064
  C      -7.477098      2.978318      6.579287
  N      -6.719681      3.569586      7.492981
  C      -7.103808      4.793277      7.926211
  N      -8.175807      5.469848      7.566265
  C      -8.970773      4.882121      6.627728
  C     -10.134601      5.572688      6.207433
  C     -10.962850      5.017151      5.257115
  C     -10.655788      3.757238      4.691080
  C      -9.530624      3.058695      5.077269
  C      -8.658967      3.597035      6.061815
  H      -3.099001      3.966051      8.267332
  H      -4.180697      3.406075      6.996377
  H      -2.750649      6.039109      6.499401
  H      -4.080991      5.972548      7.706287
  H      -8.719921      5.742096      3.674863
  H      -7.164205      4.199321     -0.347401
  H      -4.898365      3.844436     -1.345355
  H      -2.860664      4.415054     -0.038370
  H      -3.045332      5.331923      2.251010
  H      -0.215114      0.003016      3.064905
  H       1.071795      1.218955      3.124973
  H       0.042160      2.010068      1.299188
  H      -0.914217      2.903807      2.518208
  H      -7.229395      0.927657      2.776596
  H      -7.221248      1.131048     -1.785924
  H      -5.472066      1.133319     -3.579813
  H      -3.060217      0.993672     -2.946111
  H      -2.398062      0.877174     -0.577762
  H      -4.655269      0.273368      4.715763
  H      -4.197634     -1.294162      5.387380
  H      -6.399639     -0.780915      6.169906
  H      -5.322703     -0.619503      7.596684
  H      -6.446723      5.260281      8.666792
  H     -10.337725      6.545665      6.656064
  H     -11.856638      5.551471      4.930519
  H     -11.313779      3.335097      3.930142
  H      -9.295304      2.095572      4.632984
  N      -3.373041      2.940122      4.201368
  H      -3.980368      2.607425      3.449433
  H      -3.291447      3.951077      4.223667
98
Coordinates from ORCA-job orca E -6652.406464427350
  N      -2.151764      3.456998      6.474933
  Mo     -2.228474      1.830216      5.318768
  N      -3.173121      0.343763      6.218210
  C      -2.527735     -0.487508      7.232743
  C      -1.678329      0.372210      8.147685
  N      -0.830980      1.274513      7.344683
  C      -0.511081      2.550784      8.022709
  C      -0.868618      3.730672      7.098943
  C       0.354512      0.617430      6.771835
  C       0.768754      1.372859      5.520505
  N      -0.381253      1.502653      4.614328
  H      -0.091423      3.866169      6.332822
  H      -0.896682      4.667321      7.682908
  H       0.549712      2.577868      8.323444
  H      -1.116566      2.614555      8.936742
  H       1.583260      0.819934      5.026764
  H       1.185323      2.360374      5.791177
  H       0.072498     -0.406533      6.487216
  H       1.178235      0.561151      7.508310
  H      -3.277103     -1.012013      7.850722
  H      -1.923559     -1.280327      6.747662
  H      -2.349663      1.001512      8.747104
  H      -1.076579     -0.248226      8.837292
  C      -3.294026      4.024801      7.183085
  C      -3.631335      5.485760      6.843003
  O      -4.653895      5.524481      5.811801
  C      -4.313953      5.952205      4.582199
  O      -3.230836      6.428489      4.275553
  C      -5.444518      5.706098      3.612069
  N      -6.674340      5.865726      4.087568
  C      -7.697280      5.599808      3.238190
  N      -7.616473      5.147289      2.001850
  C      -6.359420      4.962831      1.502556
  C      -6.215456      4.444742      0.193679
  C      -4.959676      4.243735     -0.337046
  C      -3.805064      4.559053      0.416454
  C      -3.908014      5.064853      1.696472
  C      -5.187671      5.272637      2.276317
  C      -0.026607      1.147755      3.231138
  C      -0.719982      1.964642      2.143962
  O      -1.856635      1.370996      1.478378
  C      -2.871395      0.890922      2.255410
  O      -2.671325      0.543043      3.447466
  C      -4.178512      0.859394      1.621725
  N      -5.206259      0.793362      2.510610
  C      -6.453969      0.876853      2.032934
  N      -6.838182      0.984089      0.763399
  C      -5.829168      0.989606     -0.164441
  C      -6.184572      1.071403     -1.530727
  C      -5.214901      1.081175     -2.517819
  C      -3.855212      1.004053     -2.164976
  C      -3.475448      0.930744     -0.832309
  C      -4.441253      0.932944      0.202171
  C      -4.380603     -0.260516      5.658793
  C      -5.571403     -0.242510      6.607904
  O      -6.016364      1.109349      6.893552
  C      -7.035056      1.570028      6.140734
  O      -7.557978      0.940637      5.236558
  C      -7.463116      2.954598      6.580214
  N      -6.710696      3.533108      7.506276
  C      -7.087982      4.757258      7.943010
  N      -8.151194      5.444331      7.577653
  C      -8.940101      4.871247      6.625076
  C     -10.093256      5.575036      6.198198
  C     -10.913067      5.036748      5.230791
  C     -10.606924      3.781913      4.653205
  C      -9.492592      3.069862      5.046394
  C      -8.631041      3.589114      6.050181
  H      -3.105242      3.976830      8.273996
  H      -4.197390      3.423830      7.007445
  H      -2.748904      6.047013      6.508719
  H      -4.085488      5.986953      7.708799
  H      -8.699476      5.772205      3.639636
  H      -7.121521      4.192823     -0.357724
  H      -4.850666      3.820709     -1.336481
  H      -2.819151      4.384552     -0.016987
  H      -3.016315      5.311544      2.269687
  H      -0.180007      0.071819      3.032145
  H       1.053240      1.339763      3.113849
  H      -0.020171      2.132732      1.315450
  H      -1.028353      2.941140      2.553330
  H      -7.245719      0.877167      2.789403
  H      -7.247275      1.127655     -1.769895
  H      -5.503325      1.144590     -3.568771
  H      -3.090964      0.999909     -2.944264
  H      -2.421039      0.868103     -0.577359
  H      -4.649797      0.245427      4.719398
  H      -4.190821     -1.320989      5.398201
  H      -6.399946     -0.811548      6.165605
  H      -5.324209     -0.656717      7.594990
  H      -6.434409      5.214801      8.692573
  H     -10.294237      6.544688      6.654909
  H     -11.798579      5.581594      4.899181
  H     -11.256789      3.374436      3.877479
  H      -9.258429      2.110085      4.594226
  N      -3.431970      2.908809      4.223732
  H      -4.050913      2.556457      3.490063
  H      -3.384087      3.921563      4.245346
98
Coordinates from ORCA-job orca E -6652.407090773397
  N      -2.151180      3.455539      6.471530
  Mo     -2.237624      1.823134      5.322345
  N      -3.173839      0.330246      6.221200
  C      -2.530421     -0.493029      7.243057
  C      -1.679226      0.373085      8.150081
  N      -0.834674      1.270617      7.338891
  C      -0.506858      2.547791      8.013017
  C      -0.862934      3.726028      7.088042
  C       0.344748      0.606583      6.761654
  C       0.763587      1.360016      5.511407
  N      -0.388967      1.515046      4.611641
  H      -0.089424      3.855935      6.316621
  H      -0.883620      4.664470      7.669416
  H       0.554609      2.570739      8.311214
  H      -1.110490      2.615367      8.928054
  H       1.564409      0.792009      5.011282
  H       1.201193      2.339301      5.782477
  H       0.054728     -0.414744      6.476152
  H       1.169560      0.542990      7.496497
  H      -3.280828     -1.010151      7.865805
  H      -1.928085     -1.291474      6.764472
  H      -2.348958      1.006873      8.746483
  H      -1.074962     -0.242244      8.842341
  C      -3.284925      4.033127      7.185627
  C      -3.607337      5.497784      6.849370
  O      -4.632128      5.549128      5.821423
  C      -4.294629      5.979764      4.591973
  O      -3.209908      6.448794      4.281281
  C      -5.428122      5.732477      3.625635
  N      -6.656526      5.902606      4.100570
  C      -7.681167      5.631147      3.254843
  N      -7.602689      5.161484      2.024221
  C      -6.346450      4.965347      1.526711
  C      -6.203738      4.427791      0.225324
  C      -4.947916      4.215384     -0.302013
  C      -3.792659      4.538041      0.447059
  C      -3.894497      5.061383      1.719593
  C      -5.173849      5.281669      2.295811
  C      -0.033375      1.208138      3.217223
  C      -0.768250      2.021056      2.153528
  O      -1.872935      1.384252      1.474428
  C      -2.883642      0.890062      2.249864
  O      -2.674641      0.539376      3.440977
  C      -4.189710      0.847665      1.617249
  N      -5.219062      0.775344      2.503670
  C      -6.465735      0.855299      2.021948
  N      -6.847440      0.966573      0.751661
  C      -5.836601      0.977126     -0.173737
  C      -6.187844      1.061313     -1.541564
  C      -5.214358      1.073160     -2.524843
  C      -3.855471      0.995420     -2.167154
  C      -3.480368      0.920063     -0.833456
  C      -4.449757      0.921302      0.197257
  C      -4.380691     -0.279162      5.665197
  C      -5.572017     -0.249415      6.614195
  O      -6.011866      1.106614      6.888970
  C      -7.026586      1.566180      6.130478
  O      -7.556042      0.927534      5.236745
  C      -7.455089      2.953339      6.563070
  N      -6.702788      3.535836      7.486610
  C      -7.081280      4.760942      7.920263
  N      -8.147291      5.444438      7.555949
  C      -8.934748      4.868585      6.603900
  C     -10.089921      5.569248      6.176940
  C     -10.907092      5.029503      5.208172
  C     -10.596301      3.776338      4.629489
  C      -9.481099      3.066638      5.024008
  C      -8.622563      3.586585      6.029922
  H      -3.092714      3.981609      8.275919
  H      -4.194982      3.441267      7.012524
  H      -2.720426      6.051382      6.513710
  H      -4.054184      6.001857      7.717158
  H      -8.682479      5.810703      3.655984
  H      -7.110237      4.170689     -0.323007
  H      -4.839802      3.777896     -1.295334
  H      -2.807282      4.354797      0.015972
  H      -3.002759      5.311609      2.291339
  H      -0.151214      0.131057      2.998615
  H       1.038619      1.439553      3.095724
  H      -0.081042      2.250869      1.329590
  H      -1.127611      2.967165      2.591021
  H      -7.259066      0.848586      2.776447
  H      -7.249949      1.115532     -1.785058
  H      -5.499000      1.138112     -3.576769
  H      -3.088372      0.992005     -2.943684
  H      -2.426374      0.856782     -0.574326
  H      -4.648594      0.215944      4.720381
  H      -4.190987     -1.342988      5.416902
  H      -6.402343     -0.819211      6.176004
  H      -5.326934     -0.656428      7.604458
  H      -6.427136      5.221707      8.667295
  H     -10.293729      6.538191      6.633914
  H     -11.793788      5.572099      4.875938
  H     -11.243358      3.368156      3.851747
  H      -9.243814      2.108250      4.570981
  N      -3.468588      2.887862      4.244816
  H      -4.100992      2.522545      3.528481
  H      -3.439843      3.901009      4.264598
98
Coordinates from ORCA-job orca E -6652.407715844110
  N      -2.152586      3.452836      6.467365
  Mo     -2.247775      1.813964      5.327779
  N      -3.171809      0.315320      6.227223
  C      -2.530473     -0.495101      7.259102
  C      -1.678269      0.381899      8.154182
  N      -0.836314      1.271124      7.332168
  C      -0.498836      2.550706      7.997603
  C      -0.858154      3.724797      7.069498
  C       0.336635      0.599128      6.752718
  C       0.758740      1.348198      5.501995
  N      -0.396673      1.526278      4.611176
  H      -0.091259      3.847956      6.290381
  H      -0.871634      4.666093      7.646352
  H       0.564829      2.570997      8.287553
  H      -1.095712      2.624545      8.916640
  H       1.545114      0.765398      4.995303
  H       1.216337      2.319669      5.770397
  H       0.039107     -0.420179      6.467853
  H       1.162377      0.529431      7.485972
  H      -3.281565     -1.002007      7.889443
  H      -1.930138     -1.301363      6.791002
  H      -2.347487      1.021943      8.744480
  H      -1.072606     -0.225434      8.852453
  C      -3.275230      4.036887      7.191938
  C      -3.589976      5.503761      6.860101
  O      -4.610880      5.561002      5.828903
  C      -4.276418      6.008144      4.603601
  O      -3.196131      6.487072      4.295113
  C      -5.413592      5.763977      3.639955
  N      -6.639247      5.944213      4.117534
  C      -7.667943      5.677758      3.275109
  N      -7.595603      5.205258      2.044986
  C      -6.342078      4.998456      1.545183
  C      -6.205240      4.458052      0.244279
  C      -4.951620      4.235221     -0.284041
  C      -3.792546      4.546545      0.464084
  C      -3.888730      5.070498      1.736544
  C      -5.165615      5.305813      2.311833
  C      -0.034336      1.255644      3.211696
  C      -0.801162      2.051917      2.159265
  O      -1.879535      1.378044      1.473618
  C      -2.888903      0.878197      2.250112
  O      -2.675989      0.529595      3.441445
  C      -4.194557      0.831618      1.618712
  N      -5.223528      0.760907      2.505744
  C      -6.470232      0.845715      2.024388
  N      -6.852247      0.963926      0.754900
  C      -5.842282      0.969308     -0.171635
  C      -6.194339      1.055370     -1.539195
  C      -5.221574      1.055712     -2.523423
  C      -3.863250      0.962898     -2.166888
  C      -3.487435      0.886667     -0.833356
  C      -4.455484      0.902414      0.198343
  C      -4.376848     -0.301156      5.674803
  C      -5.569945     -0.263545      6.622046
  O      -6.008796      1.094359      6.887734
  C      -7.022916      1.549921      6.126062
  O      -7.558392      0.902294      5.242551
  C      -7.448003      2.942157      6.546847
  N      -6.701603      3.525874      7.474458
  C      -7.082409      4.751654      7.904240
  N      -8.148354      5.433074      7.535442
  C      -8.928635      4.857076      6.577688
  C     -10.083800      5.555288      6.146386
  C     -10.892462      5.016653      5.169850
  C     -10.571724      3.768174      4.586530
  C      -9.457383      3.060271      4.986302
  C      -8.609416      3.577122      6.002578
  H      -3.074774      3.983620      8.280828
  H      -4.191025      3.451951      7.025268
  H      -2.700890      6.057102      6.529629
  H      -4.038703      6.004966      7.728648
  H      -8.667054      5.862546      3.679338
  H      -7.114445      4.208329     -0.303061
  H      -4.848229      3.797421     -1.277735
  H      -2.809617      4.353814      0.031692
  H      -2.994808      5.308028      2.310106
  H      -0.113264      0.177126      2.980256
  H       1.028747      1.526962      3.091175
  H      -0.122637      2.318828      1.339410
  H      -1.200762      2.977015      2.605969
  H      -7.262737      0.838194      2.779465
  H      -7.256208      1.117186     -1.782497
  H      -5.506707      1.121252     -3.575174
  H      -3.097198      0.948417     -2.944336
  H      -2.434031      0.811589     -0.575121
  H      -4.642925      0.183140      4.724523
  H      -4.185418     -1.367875      5.439794
  H      -6.400243     -0.835729      6.186858
  H      -5.325189     -0.664895      7.614546
  H      -6.431660      5.214434      8.652994
  H     -10.293620      6.521765      6.605809
  H     -11.778984      5.557333      4.834051
  H     -11.210409      3.361969      3.800854
  H      -9.213541      2.104639      4.530878
  N      -3.508350      2.858361      4.266242
  H      -4.152082      2.473210      3.569869
  H      -3.518033      3.871307      4.292118
98
Coordinates from ORCA-job orca E -6652.408386191498
  N      -2.176009      3.452286      6.463642
  Mo     -2.271238      1.808789      5.331411
  N      -3.172281      0.297174      6.231914
  C      -2.525919     -0.501431      7.269879
  C      -1.675300      0.387990      8.154156
  N      -0.843899      1.278306      7.322506
  C      -0.506816      2.561092      7.982205
  C      -0.876901      3.730805      7.054097
  C       0.326811      0.609287      6.735178
  C       0.742991      1.359734      5.484302
  N      -0.417299      1.552671      4.603494
  H      -0.118017      3.853496      6.266908
  H      -0.887571      4.673498      7.628638
  H       0.558593      2.585960      8.265069
  H      -1.097929      2.634873      8.905052
  H       1.519520      0.771136      4.968277
  H       1.212178      2.326964      5.751032
  H       0.028228     -0.409780      6.450816
  H       1.156334      0.539051      7.464217
  H      -3.273119     -1.005291      7.907006
  H      -1.924133     -1.309914      6.807236
  H      -2.345379      1.028290      8.743103
  H      -1.061921     -0.210222      8.853829
  C      -3.292439      4.038996      7.195783
  C      -3.599486      5.506600      6.865555
  O      -4.609913      5.567004      5.824975
  C      -4.269140      6.029681      4.606978
  O      -3.192227      6.521908      4.311178
  C      -5.398760      5.781494      3.634667
  N      -6.628088      5.971854      4.097492
  C      -7.648395      5.704670      3.244603
  N      -7.564008      5.223681      2.018155
  C      -6.305720      5.004998      1.535082
  C      -6.154385      4.453394      0.240436
  C      -4.894408      4.216749     -0.267289
  C      -3.743854      4.523722      0.495573
  C      -3.854686      5.058916      1.761686
  C      -5.137907      5.309967      2.314853
  C      -0.050419      1.322587      3.200300
  C      -0.852724      2.100221      2.160944
  O      -1.903356      1.388448      1.470516
  C      -2.905925      0.872580      2.245915
  O      -2.684197      0.524681      3.436833
  C      -4.211539      0.813719      1.619254
  N      -5.238087      0.732965      2.508690
  C      -6.485965      0.815829      2.030028
  N      -6.872098      0.944392      0.762517
  C      -5.864734      0.957657     -0.166747
  C      -6.219589      1.055433     -1.533140
  C      -5.248799      1.060467     -2.519266
  C      -3.889726      0.960887     -2.166238
  C      -3.511537      0.875608     -0.833984
  C      -4.477270      0.888152      0.199615
  C      -4.375425     -0.331713      5.686957
  C      -5.565922     -0.292171      6.638333
  O      -6.003475      1.066507      6.902354
  C      -7.017137      1.524307      6.141393
  O      -7.551303      0.879883      5.254714
  C      -7.432173      2.921970      6.555753
  N      -6.695261      3.495013      7.497579
  C      -7.072830      4.721459      7.928748
  N      -8.129564      5.412039      7.549985
  C      -8.898577      4.848197      6.576041
  C     -10.043576      5.556408      6.133463
  C     -10.839280      5.031015      5.139184
  C     -10.514597      3.787189      4.548262
  C      -9.411115      3.069250      4.959615
  C      -8.578117      3.570969      5.995514
  H      -3.088378      3.984061      8.284038
  H      -4.211240      3.457999      7.031714
  H      -2.706828      6.059560      6.543713
  H      -4.055362      6.006777      7.731093
  H      -8.651339      5.895441      3.636427
  H      -7.057305      4.205361     -0.317966
  H      -4.779777      3.769741     -1.255633
  H      -2.756571      4.318121      0.079276
  H      -2.968158      5.290533      2.349113
  H      -0.086765      0.244329      2.954100
  H       1.000938      1.638339      3.079064
  H      -0.188397      2.407729      1.343934
  H      -1.292918      3.000760      2.619442
  H      -7.276533      0.797790      2.787022
  H      -7.281708      1.121785     -1.773915
  H      -5.535955      1.134911     -3.569886
  H      -3.125123      0.949082     -2.945162
  H      -2.457603      0.796612     -0.578299
  H      -4.647694      0.141428      4.733345
  H      -4.177488     -1.399417      5.461166
  H      -6.397061     -0.866318      6.207215
  H      -5.318395     -0.690960      7.630896
  H      -6.429236      5.175157      8.689147
  H     -10.255509      6.519771      6.598403
  H     -11.717777      5.579159      4.794449
  H     -11.141677      3.392354      3.747544
  H      -9.165093      2.116486      4.499282
  N      -3.572279      2.825812      4.293275
  H      -4.224262      2.416054      3.617801
  H      -3.627041      3.837203      4.325975
98
Coordinates from ORCA-job orca E -6652.409110350560
  N      -2.195950      3.452743      6.465623
  Mo     -2.295110      1.807086      5.339345
  N      -3.169100      0.282024      6.240839
  C      -2.514016     -0.507141      7.281199
  C      -1.661065      0.392297      8.153354
  N      -0.843368      1.285761      7.311021
  C      -0.505176      2.570654      7.965184
  C      -0.889747      3.737264      7.039378
  C       0.323861      0.622232      6.710043
  C       0.727638      1.376381      5.457887
  N      -0.440179      1.581645      4.591099
  H      -0.142563      3.859885      6.241566
  H      -0.895513      4.680529      7.612855
  H       0.563063      2.600126      8.237120
  H      -1.086875      2.643744      8.894083
  H       1.493931      0.785717      4.928766
  H       1.206504      2.339784      5.722134
  H       0.024340     -0.396784      6.426274
  H       1.160150      0.551429      7.431270
  H      -3.254635     -1.009490      7.926984
  H      -1.912828     -1.316729      6.820020
  H      -2.329643      1.030958      8.745789
  H      -1.037546     -0.198747      8.850175
  C      -3.303397      4.041287      7.209803
  C      -3.605075      5.508166      6.877800
  O      -4.601572      5.563592      5.823936
  C      -4.251147      6.040514      4.613508
  O      -3.181813      6.556450      4.335884
  C      -5.371707      5.788659      3.630246
  N      -6.604920      5.993940      4.075020
  C      -7.615395      5.727592      3.209739
  N      -7.518034      5.239594      1.987036
  C      -6.255297      5.003498      1.524319
  C      -6.089195      4.440114      0.236647
  C      -4.823750      4.179928     -0.245284
  C      -3.682366      4.472986      0.537065
  C      -3.807854      5.022117      1.795647
  C      -5.096942      5.299485      2.320764
  C      -0.071628      1.385582      3.186108
  C      -0.903726      2.143855      2.157727
  O      -1.936800      1.403307      1.470307
  C      -2.929238      0.873639      2.248727
  O      -2.696426      0.525309      3.437004
  C      -4.237509      0.805191      1.631696
  N      -5.259310      0.711093      2.526321
  C      -6.509830      0.793261      2.054493
  N      -6.903224      0.937150      0.790786
  C      -5.900581      0.961989     -0.143628
  C      -6.261337      1.079195     -1.506866
  C      -5.295315      1.094025     -2.497643
  C      -3.934786      0.985725     -2.152684
  C      -3.550949      0.884603     -0.823232
  C      -4.511877      0.888288      0.214597
  C      -4.370167     -0.359385      5.703477
  C      -5.561555     -0.312958      6.654104
  O      -5.997750      1.047759      6.907852
  C      -7.008024      1.504188      6.141652
  O      -7.546538      0.854707      5.261302
  C      -7.419283      2.905885      6.547174
  N      -6.694977      3.473809      7.502014
  C      -7.074737      4.700268      7.931050
  N      -8.124642      5.394547      7.539860
  C      -8.879547      4.836698      6.551518
  C     -10.017576      5.548156      6.096010
  C     -10.798617      5.028882      5.087001
  C     -10.464444      3.789414      4.492150
  C      -9.367868      3.068307      4.915987
  C      -8.552211      3.562028      5.969419
  H      -3.092507      3.986129      8.296819
  H      -4.224767      3.463258      7.051341
  H      -2.709646      6.061535      6.564356
  H      -4.070969      6.008961      7.737968
  H      -8.622054      5.927727      3.586239
  H      -6.985518      4.199739     -0.335471
  H      -4.698074      3.721956     -1.227204
  H      -2.691516      4.244731      0.141542
  H      -2.929293      5.240580      2.400366
  H      -0.068931      0.309474      2.925290
  H       0.967270      1.741793      3.063593
  H      -0.253173      2.474602      1.338781
  H      -1.369980      3.029018      2.621351
  H      -7.296837      0.762431      2.815216
  H      -7.323853      1.153604     -1.741479
  H      -5.587465      1.183661     -3.545669
  H      -3.173668      0.980949     -2.935049
  H      -2.495925      0.801314     -0.573297
  H      -4.645125      0.100969      4.744139
  H      -4.166246     -1.428233      5.490003
  H      -6.392218     -0.890359      6.226324
  H      -5.315490     -0.705014      7.649695
  H      -6.441301      5.149338      8.702657
  H     -10.235945      6.508901      6.563354
  H     -11.671960      5.579118      4.732646
  H     -11.078507      3.400420      3.678610
  H      -9.115679      2.117665      4.454299
  N      -3.646123      2.791426      4.335947
  H      -4.301927      2.350819      3.682261
  H      -3.759148      3.797692      4.380351
98
Coordinates from ORCA-job orca E -6652.409850417132
  N      -2.220808      3.449690      6.473272
  Mo     -2.318044      1.805338      5.348820
  N      -3.163119      0.264063      6.248460
  C      -2.498702     -0.517700      7.289630
  C      -1.645820      0.390292      8.153213
  N      -0.843236      1.290345      7.302451
  C      -0.506931      2.576714      7.953595
  C      -0.908197      3.741241      7.031763
  C       0.322105      0.635355      6.687232
  C       0.712493      1.397029      5.435489
  N      -0.462349      1.612097      4.580711
  H      -0.172839      3.865810      6.223940
  H      -0.910697      4.684542      7.605103
  H       0.564024      2.612671      8.214442
  H      -1.078843      2.646526      8.888825
  H       1.470898      0.808218      4.893095
  H       1.198048      2.357192      5.699705
  H       0.023548     -0.383797      6.402569
  H       1.165070      0.564667      7.400606
  H      -3.232668     -1.021825      7.941640
  H      -1.896310     -1.325800      6.827973
  H      -2.313991      1.024773      8.750579
  H      -1.011032     -0.193826      8.845466
  C      -3.322305      4.038903      7.226242
  C      -3.620497      5.504145      6.888776
  O      -4.603474      5.553298      5.821370
  C      -4.244434      6.044614      4.618115
  O      -3.178841      6.573049      4.354962
  C      -5.358214      5.795195      3.625040
  N      -6.593446      6.021797      4.052962
  C      -7.595859      5.766874      3.174068
  N      -7.489301      5.278538      1.952673
  C      -6.224475      5.018715      1.508731
  C      -6.048304      4.452039      0.224035
  C      -4.780617      4.161760     -0.233792
  C      -3.646838      4.425915      0.570335
  C      -3.782210      4.981987      1.824728
  C      -5.073894      5.292373      2.323531
  C      -0.093533      1.452062      3.173456
  C      -0.953895      2.196343      2.159549
  O      -1.968516      1.430511      1.471879
  C      -2.949498      0.883437      2.250926
  O      -2.706116      0.532099      3.435815
  C      -4.259771      0.803511      1.641565
  N      -5.278819      0.702402      2.539636
  C      -6.530825      0.781291      2.071491
  N      -6.928777      0.929750      0.809588
  C      -5.928713      0.958809     -0.127804
  C      -6.291865      1.080415     -1.489956
  C      -5.327927      1.096076     -2.482836
  C      -3.966758      0.983103     -2.141742
  C      -3.580681      0.879430     -0.813224
  C      -4.539688      0.885041      0.226199
  C      -4.361715     -0.389183      5.718469
  C      -5.553039     -0.338405      6.668976
  O      -5.986795      1.024008      6.916074
  C      -6.995243      1.480643      6.147858
  O      -7.535861      0.830324      5.269392
  C      -7.399944      2.886208      6.546798
  N      -6.690598      3.443620      7.519058
  C      -7.069489      4.670408      7.947474
  N      -8.107340      5.373818      7.540868
  C      -8.845976      4.827562      6.533914
  C      -9.970863      5.548831      6.061520
  C     -10.734487      5.041957      5.033190
  C     -10.394186      3.806467      4.433434
  C      -9.310223      3.075887      4.873249
  C      -8.514866      3.555256      5.948928
  H      -3.105932      3.985660      8.312313
  H      -4.244164      3.460750      7.072785
  H      -2.722410      6.057083      6.582341
  H      -4.095736      6.007928      7.742379
  H      -8.604570      5.980210      3.536952
  H      -6.939150      4.231527     -0.364349
  H      -4.647881      3.699943     -1.212930
  H      -2.655369      4.168172      0.195056
  H      -2.910823      5.176254      2.448366
  H      -0.054739      0.381291      2.892725
  H       0.932273      1.845897      3.051343
  H      -0.319479      2.553423      1.339016
  H      -1.442434      3.064279      2.634122
  H      -7.315985      0.744583      2.834075
  H      -7.354672      1.157470     -1.721808
  H      -5.622336      1.189182     -3.529920
  H      -3.207276      0.977024     -2.925643
  H      -2.525239      0.793618     -0.565502
  H      -4.640649      0.061662      4.755137
  H      -4.151103     -1.457943      5.513660
  H      -6.383850     -0.917227      6.243298
  H      -5.308791     -0.726027      7.666960
  H      -6.448024      5.110078      8.734083
  H     -10.193360      6.507098      6.532010
  H     -11.597952      5.599511      4.666276
  H     -10.993099      3.428325      3.603701
  H      -9.054467      2.127441      4.409186
  N      -3.719029      2.756644      4.384603
  H      -4.374872      2.286239      3.749972
  H      -3.892106      3.753414      4.449098
98
Coordinates from ORCA-job orca E -6652.410615261595
  N      -2.235617      3.441414      6.483590
  Mo     -2.332526      1.799187      5.360773
  N      -3.151982      0.244784      6.260547
  C      -2.479187     -0.529582      7.302896
  C      -1.625219      0.385268      8.158330
  N      -0.836106      1.289254      7.298190
  C      -0.498830      2.577512      7.944352
  C      -0.915842      3.739262      7.024666
  C       0.325987      0.638856      6.670891
  C       0.704342      1.405530      5.418358
  N      -0.476806      1.628438      4.573459
  H      -0.192765      3.862931      6.206529
  H      -0.914089      4.684039      7.595568
  H       0.574987      2.618547      8.192971
  H      -1.059938      2.646563      8.886109
  H       1.454575      0.817027      4.864628
  H       1.197603      2.361870      5.681291
  H       0.027405     -0.380822      6.387738
  H       1.175268      0.568882      7.376666
  H      -3.208044     -1.033815      7.960868
  H      -1.876648     -1.337158      6.841309
  H      -2.292162      1.017017      8.760054
  H      -0.979929     -0.191976      8.846089
  C      -3.330363      4.031847      7.245768
  C      -3.629599      5.494684      6.900898
  O      -4.601591      5.536519      5.821581
  C      -4.238929      6.046428      4.625225
  O      -3.177111      6.585309      4.372974
  C      -5.350800      5.807639      3.626394
  N      -6.584879      6.055855      4.045964
  C      -7.584426      5.822083      3.156997
  N      -7.476926      5.344423      1.932378
  C      -6.214008      5.061291      1.497544
  C      -6.037329      4.504547      0.208780
  C      -4.772323      4.187030     -0.236896
  C      -3.641367      4.411709      0.583969
  C      -3.777132      4.958999      1.842250
  C      -5.066315      5.300908      2.326527
  C      -0.109458      1.495683      3.163469
  C      -0.990126      2.232603      2.163107
  O      -1.995638      1.453052      1.477025
  C      -2.966757      0.894507      2.258289
  O      -2.713949      0.538699      3.439281
  C      -4.280169      0.809147      1.656453
  N      -5.296917      0.709619      2.558080
  C      -6.550076      0.787135      2.093264
  N      -6.951636      0.932984      0.832171
  C      -5.953862      0.958224     -0.108081
  C      -6.318715      1.073363     -1.470205
  C      -5.356203      1.081860     -2.464615
  C      -3.994667      0.966001     -2.126155
  C      -3.606843      0.868290     -0.797795
  C      -4.564694      0.883851      0.242699
  C      -4.349453     -0.417790      5.740358
  C      -5.540526     -0.355222      6.689653
  O      -5.970117      1.010797      6.922626
  C      -6.977898      1.461782      6.150591
  O      -7.520427      0.804278      5.278695
  C      -7.381366      2.871005      6.537137
  N      -6.691606      3.424615      7.525632
  C      -7.076320      4.651225      7.948630
  N      -8.105213      5.356719      7.523858
  C      -8.823462      4.814818      6.499947
  C      -9.938827      5.537643      6.008235
  C     -10.680497      5.036439      4.961516
  C     -10.325275      3.806141      4.359367
  C      -9.250071      3.073871      4.817781
  C      -8.480368      3.545319      5.915816
  H      -3.104785      3.983215      8.330072
  H      -4.251323      3.450462      7.101472
  H      -2.730383      6.048228      6.599263
  H      -4.112833      6.001592      7.748371
  H      -8.592173      6.046687      3.515078
  H      -6.925844      4.313682     -0.393373
  H      -4.639913      3.733188     -1.219803
  H      -2.653666      4.126944      0.219151
  H      -2.910052      5.119904      2.481639
  H      -0.044392      0.431441      2.863805
  H       0.906074      1.916351      3.042880
  H      -0.370438      2.606397      1.338599
  H      -1.486148      3.090382      2.649380
  H      -7.333699      0.750484      2.857219
  H      -7.382123      1.149529     -1.700665
  H      -5.652270      1.169800     -3.511680
  H      -3.236763      0.952045     -2.911429
  H      -2.551313      0.780064     -0.551143
  H      -4.630272      0.022280      4.771864
  H      -4.135430     -1.487486      5.547936
  H      -6.372834     -0.935686      6.269049
  H      -5.299070     -0.732946      7.692537
  H      -6.469205      5.087994      8.747997
  H     -10.171866      6.493188      6.479213
  H     -11.536864      5.595329      4.580278
  H     -10.904975      3.433972      3.513563
  H      -8.984021      2.128771      4.353009
  N      -3.780092      2.719333      4.438397
  H      -4.436765      2.219610      3.824738
  H      -4.006144      3.704299      4.522931
98
Coordinates from ORCA-job orca E -6652.411315922523
  N      -2.239394      3.434909      6.483228
  Mo     -2.343139      1.789591      5.365661
  N      -3.145480      0.228122      6.267738
  C      -2.469106     -0.535310      7.314346
  C      -1.615009      0.387416      8.160476
  N      -0.833874      1.288307      7.290569
  C      -0.490193      2.578858      7.929550
  C      -0.913676      3.735751      7.007276
  C       0.323260      0.634720      6.658459
  C       0.698162      1.400865      5.404659
  N      -0.487506      1.634992      4.568562
  H      -0.198660      3.852602      6.181304
  H      -0.906651      4.684262      7.571891
  H       0.585441      2.619730      8.169361
  H      -1.044415      2.652140      8.875001
  H       1.438169      0.804981      4.844685
  H       1.203760      2.351811      5.664720
  H       0.022443     -0.384720      6.377178
  H       1.175473      0.563283      7.360504
  H      -3.196670     -1.033814      7.978419
  H      -1.866917     -1.346246      6.858218
  H      -2.281992      1.020310      8.761117
  H      -0.963608     -0.182288      8.848585
  C      -3.321221      4.035534      7.255652
  C      -3.613843      5.498496      6.908547
  O      -4.580348      5.540024      5.824688
  C      -4.219856      6.067200      4.635051
  O      -3.160740      6.612303      4.386902
  C      -5.331717      5.833666      3.636314
  N      -6.564224      6.096460      4.052092
  C      -7.563668      5.867576      3.161248
  N      -7.457076      5.385966      1.938044
  C      -6.195683      5.088069      1.508396
  C      -6.018632      4.525307      0.222187
  C      -4.754900      4.191554     -0.215293
  C      -3.625471      4.404246      0.611424
  C      -3.762198      4.954796      1.867969
  C      -5.049399      5.315995      2.341491
  C      -0.120934      1.526963      3.154917
  C      -1.018233      2.255296      2.164316
  O      -2.013045      1.463758      1.476467
  C      -2.980984      0.899705      2.260351
  O      -2.721888      0.540391      3.439021
  C      -4.295848      0.813204      1.660628
  N      -5.310643      0.712181      2.563690
  C      -6.564684      0.790073      2.101115
  N      -6.968185      0.940580      0.841411
  C      -5.972672      0.966058     -0.101125
  C      -6.340378      1.082202     -1.462402
  C      -5.379720      1.086687     -2.458601
  C      -4.017965      0.965122     -2.123260
  C      -3.627078      0.866564     -0.795776
  C      -4.582768      0.887239      0.247057
  C      -4.344466     -0.439255      5.759118
  C      -5.531887     -0.360889      6.711799
  O      -5.958569      1.008837      6.929134
  C      -6.975440      1.446258      6.161115
  O      -7.530734      0.770622      5.311482
  C      -7.377102      2.861911      6.525997
  N      -6.696131      3.426301      7.514782
  C      -7.086144      4.656190      7.922967
  N      -8.115284      5.354104      7.486220
  C      -8.823358      4.802168      6.460588
  C      -9.939088      5.515764      5.956608
  C     -10.668714      5.006148      4.905667
  C     -10.298955      3.777108      4.309488
  C      -9.224007      3.053025      4.781212
  C      -8.469463      3.530654      5.886908
  H      -3.081684      3.990276      8.336985
  H      -4.247312      3.458922      7.125541
  H      -2.711229      6.048615      6.610703
  H      -4.099435      6.008568      7.752597
  H      -8.570363      6.097218      3.519228
  H      -6.905506      4.343714     -0.385380
  H      -4.622479      3.733679     -1.196382
  H      -2.639961      4.105135      0.253073
  H      -2.899492      5.104559      2.516143
  H      -0.031441      0.468244      2.842471
  H       0.885482      1.970442      3.039358
  H      -0.409147      2.645262      1.339205
  H      -1.523890      3.101432      2.659704
  H      -7.346624      0.748247      2.865691
  H      -7.404377      1.160096     -1.691328
  H      -5.677746      1.174722     -3.505127
  H      -3.262346      0.946965     -2.910658
  H      -2.571641      0.773651     -0.551455
  H      -4.626242     -0.011462      4.785965
  H      -4.132453     -1.512148      5.582955
  H      -6.367825     -0.944767      6.303229
  H      -5.285505     -0.725537      7.718360
  H      -6.483955      5.103072      8.720551
  H     -10.181399      6.472074      6.421339
  H     -11.525311      5.558262      4.515168
  H     -10.866693      3.399690      3.457962
  H      -8.947926      2.108404      4.321539
  N      -3.825361      2.682827      4.473781
  H      -4.479760      2.160060      3.875123
  H      -4.094795      3.655353      4.579946
98
Coordinates from ORCA-job orca E -6652.411747287680
  N      -2.227005      3.420060      6.485544
  Mo     -2.331847      1.775508      5.369907
  N      -3.135631      0.215448      6.276840
  C      -2.465281     -0.542200      7.330614
  C      -1.611557      0.381857      8.175019
  N      -0.827192      1.273878      7.300025
  C      -0.476116      2.567227      7.931731
  C      -0.898039      3.720414      7.003420
  C       0.326146      0.608958      6.673097
  C       0.709275      1.368914      5.418166
  N      -0.473291      1.608401      4.576998
  H      -0.183619      3.827788      6.175637
  H      -0.888445      4.673587      7.560116
  H       0.600021      2.605968      8.168395
  H      -1.027805      2.647684      8.878035
  H       1.446312      0.765054      4.862355
  H       1.223818      2.315617      5.677152
  H       0.020755     -0.409905      6.395581
  H       1.176455      0.535854      7.377258
  H      -3.199648     -1.031973      7.994048
  H      -1.864444     -1.358919      6.882891
  H      -2.278429      1.019687      8.770638
  H      -0.960826     -0.184001      8.866684
  C      -3.304336      4.028149      7.256785
  C      -3.607159      5.485108      6.894507
  O      -4.567458      5.514387      5.803226
  C      -4.215916      6.064859      4.619923
  O      -3.160085      6.617849      4.373359
  C      -5.334110      5.849403      3.625946
  N      -6.559928      6.119118      4.058283
  C      -7.571438      5.913012      3.175314
  N      -7.482793      5.451475      1.944023
  C      -6.229097      5.148887      1.494920
  C      -6.073567      4.610218      0.195893
  C      -4.818828      4.277208     -0.266006
  C      -3.676194      4.468250      0.547256
  C      -3.791554      4.990725      1.818038
  C      -5.070365      5.350288      2.318062
  C      -0.104639      1.501751      3.160563
  C      -0.994031      2.242300      2.170613
  O      -2.001035      1.468419      1.481621
  C      -2.973722      0.909303      2.264912
  O      -2.716733      0.544346      3.442894
  C      -4.287909      0.824574      1.660998
  N      -5.303138      0.720092      2.561595
  C      -6.556765      0.785780      2.096219
  N      -6.957994      0.927866      0.834927
  C      -5.960870      0.957114     -0.105928
  C      -6.326499      1.058261     -1.468713
  C      -5.363205      1.063481     -2.462304
  C      -4.001332      0.956155     -2.123388
  C      -3.612115      0.869622     -0.794299
  C      -4.570932      0.890390      0.246189
  C      -4.341478     -0.447437      5.780471
  C      -5.522713     -0.347409      6.737860
  O      -5.940851      1.027901      6.942455
  C      -6.975362      1.450365      6.188974
  O      -7.547954      0.756646      5.365443
  C      -7.383038      2.866309      6.541887
  N      -6.711455      3.441963      7.531240
  C      -7.111714      4.672340      7.927862
  N      -8.145180      5.358690      7.482624
  C      -8.843436      4.795542      6.456201
  C      -9.962387      5.496412      5.941934
  C     -10.678391      4.977816      4.886041
  C     -10.290854      3.752043      4.294385
  C      -9.214025      3.038942      4.778542
  C      -8.474455      3.524739      5.890277
  H      -3.052473      3.999218      8.335618
  H      -4.228247      3.443609      7.144709
  H      -2.706498      6.039778      6.599066
  H      -4.102491      5.997344      7.731231
  H      -8.571296      6.145927      3.550537
  H      -6.968844      4.448962     -0.405300
  H      -4.703181      3.839159     -1.258302
  H      -2.698264      4.172009      0.167698
  H      -2.919157      5.125549      2.455861
  H      -0.017983      0.444938      2.843029
  H       0.905113      1.938873      3.052263
  H      -0.383542      2.626024      1.343305
  H      -1.479706      3.095725      2.671612
  H      -7.339989      0.737499      2.858219
  H      -7.391267      1.120194     -1.701026
  H      -5.659168      1.139220     -3.510448
  H      -3.244669      0.937943     -2.909805
  H      -2.556778      0.786079     -0.546595
  H      -4.622340     -0.029567      4.803414
  H      -4.139154     -1.524861      5.620331
  H      -6.366647     -0.928898      6.342926
  H      -5.270664     -0.701048      7.747045
  H      -6.514324      5.130666      8.722734
  H     -10.216993      6.452045      6.401537
  H     -11.537083      5.520917      4.487525
  H     -10.846095      3.368703      3.437313
  H      -8.925162      2.096978      4.321875
  N      -3.828129      2.662490      4.496505
  H      -4.478883      2.134839      3.895739
  H      -4.111994      3.629534      4.623012
98
Coordinates from ORCA-job orca E -6652.412346829104
  N      -2.245826      3.414835      6.497448
  Mo     -2.352006      1.769662      5.382024
  N      -3.124366      0.195957      6.293350
  C      -2.442454     -0.549018      7.348588
  C      -1.589768      0.387681      8.179902
  N      -0.819958      1.281414      7.294490
  C      -0.470162      2.578282      7.919881
  C      -0.912473      3.727610      6.997637
  C       0.329262      0.623101      6.653752
  C       0.694960      1.383403      5.394318
  N      -0.497316      1.625851      4.569933
  H      -0.210635      3.839143      6.159290
  H      -0.901588      4.681045      7.553574
  H       0.608592      2.625368      8.142200
  H      -1.010193      2.655028      8.873346
  H       1.423586      0.778426      4.827656
  H       1.214558      2.330399      5.645772
  H       0.026160     -0.397390      6.380400
  H       1.187888      0.554859      7.348530
  H      -3.168648     -1.039058      8.020224
  H      -1.838843     -1.365144      6.902921
  H      -2.256400      1.024076      8.777199
  H      -0.928854     -0.169423      8.869635
  C      -3.315738      4.028331      7.275580
  C      -3.614031      5.481605      6.904304
  O      -4.558336      5.502358      5.800413
  C      -4.199074      6.065025      4.626628
  O      -3.143619      6.623884      4.395019
  C      -5.310068      5.854864      3.622858
  N      -6.536478      6.144586      4.038400
  C      -7.539526      5.948306      3.143191
  N      -7.441286      5.475507      1.915949
  C      -6.186114      5.150714      1.486341
  C      -6.018896      4.597503      0.194781
  C      -4.761079      4.244453     -0.245331
  C      -3.627749      4.431090      0.581590
  C      -3.755137      4.968357      1.844302
  C      -5.036594      5.344626      2.323001
  C      -0.134791      1.542424      3.153802
  C      -1.042176      2.270075      2.171090
  O      -2.044955      1.485902      1.488800
  C      -3.009340      0.916249      2.274711
  O      -2.740671      0.548393      3.449922
  C      -4.326603      0.827841      1.683424
  N      -5.332444      0.708875      2.593371
  C      -6.590701      0.775910      2.140886
  N      -7.005766      0.936757      0.886106
  C      -6.018608      0.981192     -0.064612
  C      -6.398392      1.105785     -1.421987
  C      -5.445449      1.124735     -2.425330
  C      -4.080075      1.009938     -2.101808
  C      -3.677447      0.903469     -0.778163
  C      -4.625063      0.909015      0.272050
  C      -4.327951     -0.483241      5.809794
  C      -5.507040     -0.373209      6.769434
  O      -5.925944      1.004978      6.952386
  C      -6.958386      1.418783      6.190952
  O      -7.529398      0.716618      5.373236
  C      -7.364203      2.839896      6.524369
  N      -6.717223      3.415373      7.530162
  C      -7.124311      4.647918      7.913875
  N      -8.146220      5.334831      7.442351
  C      -8.817209      4.772215      6.397631
  C      -9.922262      5.473422      5.853615
  C     -10.607099      4.956319      4.776196
  C     -10.200980      3.732546      4.193041
  C      -9.139671      3.017981      4.707790
  C      -8.433663      3.501604      5.841412
  H      -3.055557      4.006926      8.352845
  H      -4.242828      3.446284      7.174490
  H      -2.710029      6.036169      6.618404
  H      -4.122071      5.997509      7.731486
  H      -8.540060      6.203134      3.501862
  H      -6.907441      4.440723     -0.417386
  H      -4.636328      3.794339     -1.231034
  H      -2.647768      4.121136      0.217781
  H      -2.890653      5.102246      2.492511
  H      -0.026423      0.488262      2.831064
  H       0.865186      2.002848      3.043194
  H      -0.440853      2.663456      1.341787
  H      -1.539384      3.115782      2.674248
  H      -7.366201      0.712791      2.910544
  H      -7.464932      1.174290     -1.642393
  H      -5.752038      1.218239     -3.468954
  H      -3.331270      1.003341     -2.895889
  H      -2.619324      0.816650     -0.542383
  H      -4.614201     -0.085095      4.826780
  H      -4.119301     -1.562401      5.667786
  H      -6.350047     -0.963077      6.385353
  H      -5.251452     -0.711138      7.782626
  H      -6.546784      5.106132      8.723266
  H     -10.189951      6.428304      6.307250
  H     -11.454316      5.499593      4.354084
  H     -10.729685      3.351323      3.318374
  H      -8.837465      2.076688      4.258002
  N      -3.882557      2.631658      4.542518
  H      -4.532254      2.087046      3.955375
  H      -4.201106      3.584940      4.692207
98
Coordinates from ORCA-job orca E -6652.412801082839
  N      -2.255739      3.411410      6.501167
  Mo     -2.360783      1.765404      5.386809
  N      -3.122207      0.185924      6.298146
  C      -2.440813     -0.553352      7.358506
  C      -1.589909      0.389625      8.185205
  N      -0.822948      1.280879      7.294952
  C      -0.470852      2.578452      7.916908
  C      -0.919696      3.725696      6.995382
  C       0.323900      0.621991      6.650243
  C       0.688065      1.382793      5.390054
  N      -0.507111      1.632173      4.572823
  H      -0.221070      3.835411      6.154187
  H      -0.906939      4.680132      7.549310
  H       0.609324      2.626820      8.132178
  H      -1.004794      2.655521      8.873838
  H       1.410892      0.774477      4.819567
  H       1.213580      2.327354      5.638608
  H       0.017993     -0.397288      6.375463
  H       1.184337      0.550710      7.342507
  H      -3.166958     -1.040412      8.032323
  H      -1.836170     -1.371806      6.918799
  H      -2.257832      1.027203      8.779685
  H      -0.927469     -0.162743      8.877394
  C      -3.323114      4.034017      7.276090
  C      -3.619894      5.483241      6.890436
  O      -4.551860      5.491680      5.775952
  C      -4.184653      6.058889      4.607437
  O      -3.129080      6.621618      4.386706
  C      -5.290765      5.859533      3.596383
  N      -6.516268      6.160612      4.005544
  C      -7.516563      5.973549      3.105046
  N      -7.417324      5.490256      1.882081
  C      -6.162860      5.153785      1.459537
  C      -5.994249      4.590010      0.172856
  C      -4.736178      4.231940     -0.262329
  C      -3.603239      4.426489      0.563303
  C      -3.732500      4.972553      1.822108
  C      -5.014682      5.348114      2.297978
  C      -0.146829      1.568240      3.155343
  C      -1.066030      2.294375      2.182682
  O      -2.056464      1.501173      1.493486
  C      -3.019406      0.924370      2.277238
  O      -2.748269      0.554191      3.451175
  C      -4.334951      0.826231      1.684914
  N      -5.339232      0.685394      2.593766
  C      -6.598397      0.740155      2.142321
  N      -7.015874      0.910458      0.889738
  C      -6.029313      0.976288     -0.060981
  C      -6.411205      1.109496     -1.416637
  C      -5.459210      1.144978     -2.420795
  C      -4.092900      1.039844     -2.099152
  C      -3.688243      0.927327     -0.776460
  C      -4.634786      0.915444      0.274140
  C      -4.326702     -0.495246      5.818149
  C      -5.504757     -0.385360      6.779883
  O      -5.923451      0.992549      6.963551
  C      -6.966885      1.402449      6.215199
  O      -7.549554      0.696918      5.408466
  C      -7.365447      2.825944      6.544496
  N      -6.722855      3.397786      7.555343
  C      -7.128514      4.631159      7.938187
  N      -8.145891      5.321401      7.461189
  C      -8.811308      4.763015      6.410644
  C      -9.911472      5.467536      5.861046
  C     -10.587886      4.955299      4.775866
  C     -10.178436      3.733474      4.191282
  C      -9.123731      3.014357      4.713100
  C      -8.426780      3.492825      5.854239
  H      -3.059518      4.025160      8.352782
  H      -4.251946      3.453085      7.184321
  H      -2.713553      6.036975      6.610551
  H      -4.138564      6.004851      7.707620
  H      -8.515769      6.243042      3.455870
  H      -6.881805      4.430189     -0.439955
  H      -4.610427      3.772779     -1.243608
  H      -2.622246      4.117230      0.201197
  H      -2.867674      5.116037      2.468340
  H      -0.025250      0.518719      2.821323
  H       0.846925      2.042734      3.047500
  H      -0.470257      2.705357      1.358140
  H      -1.575558      3.127819      2.694976
  H      -7.372691      0.656707      2.911602
  H      -7.478305      1.170232     -1.635516
  H      -5.767245      1.244138     -3.463467
  H      -3.344974      1.046509     -2.894095
  H      -2.629233      0.848706     -0.541751
  H      -4.613252     -0.100076      4.833542
  H      -4.118488     -1.575013      5.680714
  H      -6.348725     -0.975565      6.398772
  H      -5.245055     -0.723362      7.792075
  H      -6.555318      5.086642      8.752139
  H     -10.181129      6.421353      6.315801
  H     -11.430712      5.501546      4.348813
  H     -10.699579      3.356979      3.310030
  H      -8.820480      2.073826      4.262868
  N      -3.905185      2.616621      4.560251
  H      -4.554006      2.068873      3.975880
  H      -4.238118      3.561184      4.732084
98
Coordinates from ORCA-job orca E -6652.413186154613
  N      -2.268651      3.403308      6.513468
  Mo     -2.367537      1.759145      5.395359
  N      -3.111448      0.170826      6.306775
  C      -2.426068     -0.561022      7.369692
  C      -1.580198      0.389490      8.193338
  N      -0.819222      1.281569      7.299823
  C      -0.469784      2.581134      7.918797
  C      -0.931495      3.725760      7.000316
  C       0.326958      0.625876      6.651608
  C       0.683963      1.386163      5.388883
  N      -0.515243      1.632344      4.576971
  H      -0.237508      3.839199      6.155932
  H      -0.921784      4.680236      7.554097
  H       0.611711      2.635568      8.125762
  H      -0.996994      2.655341      8.879719
  H       1.405241      0.777743      4.816707
  H       1.209386      2.331853      5.632955
  H       0.023228     -0.394264      6.377623
  H       1.190120      0.557331      7.340687
  H      -3.149572     -1.049769      8.045158
  H      -1.816953     -1.377901      6.933538
  H      -2.251587      1.024591      8.786507
  H      -0.914420     -0.157436      8.886679
  C      -3.335846      4.028001      7.286649
  C      -3.642464      5.471836      6.889680
  O      -4.561816      5.466257      5.764267
  C      -4.190254      6.045924      4.603517
  O      -3.132979      6.609560      4.393030
  C      -5.294769      5.868006      3.587540
  N      -6.516320      6.184009      3.996877
  C      -7.517970      6.018745      3.093723
  N      -7.425303      5.530838      1.872190
  C      -6.175048      5.179502      1.449676
  C      -6.013709      4.613167      0.163230
  C      -4.758945      4.250085     -0.276566
  C      -3.621453      4.443260      0.543299
  C      -3.744197      4.987793      1.803507
  C      -5.023417      5.363702      2.285843
  C      -0.158204      1.574752      3.157648
  C      -1.079286      2.304159      2.189777
  O      -2.074003      1.516244      1.501714
  C      -3.034879      0.936396      2.286083
  O      -2.760724      0.563956      3.458768
  C      -4.350034      0.831044      1.694459
  N      -5.351471      0.673954      2.604342
  C      -6.611855      0.717685      2.155934
  N      -7.033891      0.891326      0.905607
  C      -6.050004      0.971371     -0.047126
  C      -6.437500      1.103451     -1.401029
  C      -5.489262      1.146472     -2.408795
  C      -4.121535      1.051573     -2.091626
  C      -3.711303      0.942795     -0.770081
  C      -4.653682      0.922712      0.284010
  C      -4.315536     -0.514748      5.832727
  C      -5.491884     -0.406180      6.796828
  O      -5.911241      0.971248      6.979518
  C      -6.961028      1.377057      6.238531
  O      -7.554356      0.666445      5.444146
  C      -7.352265      2.804304      6.558424
  N      -6.731460      3.368709      7.587002
  C      -7.137733      4.604505      7.961695
  N      -8.136438      5.303800      7.458855
  C      -8.777093      4.753911      6.388777
  C      -9.855190      5.468868      5.809846
  C     -10.501966      4.966075      4.702364
  C     -10.083735      3.744074      4.124519
  C      -9.052014      3.013790      4.675820
  C      -8.387381      3.482081      5.839992
  H      -3.065612      4.032934      8.361620
  H      -4.262579      3.441953      7.206411
  H      -2.738216      6.032582      6.617896
  H      -4.175702      5.992173      7.698325
  H      -8.512248      6.309652      3.441176
  H      -6.904050      4.458396     -0.446847
  H      -4.638883      3.788337     -1.257179
  H      -2.642314      4.135369      0.175210
  H      -2.874398      5.133766      2.443198
  H      -0.033711      0.527292      2.818611
  H       0.833845      2.052650      3.050185
  H      -0.482746      2.713843      1.364904
  H      -1.583465      3.139509      2.704262
  H      -7.383217      0.620147      2.926153
  H      -7.505961      1.155103     -1.616431
  H      -5.801544      1.243179     -3.450412
  H      -3.376647      1.064262     -2.889372
  H      -2.651183      0.872436     -0.539033
  H      -4.603169     -0.123335      4.846577
  H      -4.106049     -1.594895      5.700532
  H      -6.336248     -0.997535      6.418631
  H      -5.227574     -0.743558      7.808201
  H      -6.584052      5.053675      8.792326
  H     -10.130822      6.423138      6.260009
  H     -11.327038      5.520901      4.252349
  H     -10.579370      3.376360      3.225057
  H      -8.743133      2.072957      4.230594
  N      -3.927534      2.602615      4.587225
  H      -4.573739      2.057036      3.999263
  H      -4.272684      3.537469      4.788375
98
Coordinates from ORCA-job orca E -6652.413477701672
  N      -2.272334      3.399981      6.522089
  Mo     -2.371391      1.756463      5.402883
  N      -3.103322      0.163297      6.316686
  C      -2.414471     -0.563845      7.381092
  C      -1.568500      0.390786      8.200350
  N      -0.811219      1.282824      7.303350
  C      -0.462118      2.584047      7.918624
  C      -0.933227      3.726846      7.002368
  C       0.332491      0.627987      6.649724
  C       0.681157      1.385562      5.383249
  N      -0.521707      1.629917      4.576802
  H      -0.244456      3.842070      6.153935
  H      -0.923288      4.681434      7.555973
  H       0.620675      2.641787      8.117792
  H      -0.982560      2.657624      8.883309
  H       1.399140      0.775974      4.807917
  H       1.207700      2.332172      5.621673
  H       0.028424     -0.393100      6.379631
  H       1.199673      0.561990      7.333945
  H      -3.135192     -1.052672      8.059367
  H      -1.804480     -1.380509      6.945943
  H      -2.239858      1.026245      8.793142
  H      -0.900308     -0.153171      8.893681
  C      -3.338362      4.027709      7.293795
  C      -3.646553      5.468301      6.888232
  O      -4.552151      5.458261      5.750869
  C      -4.171364      6.044274      4.595785
  O      -3.108578      6.600171      4.393419
  C      -5.272802      5.883958      3.573572
  N      -6.490275      6.220090      3.978623
  C      -7.489972      6.078316      3.069595
  N      -7.401256      5.589276      1.848456
  C      -6.155705      5.217306      1.430196
  C      -5.999698      4.651667      0.142738
  C      -4.749136      4.273908     -0.295766
  C      -3.610713      4.450631      0.526713
  C      -3.728379      4.992099      1.788732
  C      -5.003918      5.382108      2.270365
  C      -0.169758      1.575887      3.156388
  C      -1.094799      2.306151      2.192366
  O      -2.096581      1.522560      1.509454
  C      -3.053442      0.941842      2.296484
  O      -2.774230      0.570397      3.468622
  C      -4.369105      0.829799      1.710681
  N      -5.367574      0.660403      2.622850
  C      -6.628726      0.697207      2.176942
  N      -7.055526      0.875561      0.928570
  C      -6.074245      0.966748     -0.025927
  C      -6.464939      1.103280     -1.378642
  C      -5.519064      1.153813     -2.388362
  C      -4.150258      1.062647     -2.074477
  C      -3.737156      0.951630     -0.754125
  C      -4.677246      0.924180      0.301663
  C      -4.305003     -0.528153      5.844798
  C      -5.483904     -0.417088      6.805668
  O      -5.905357      0.960398      6.981564
  C      -6.958284      1.360476      6.242614
  O      -7.552609      0.646713      5.451985
  C      -7.352144      2.788377      6.557701
  N      -6.748076      3.350415      7.597401
  C      -7.164255      4.583565      7.970747
  N      -8.158887      5.280691      7.456792
  C      -8.782292      4.732431      6.375767
  C      -9.858050      5.442407      5.786503
  C     -10.486316      4.940432      4.668178
  C     -10.049972      3.725979      4.087589
  C      -9.020693      3.000205      4.648989
  C      -8.377769      3.465862      5.826284
  H      -3.065473      4.040776      8.367968
  H      -4.263432      3.438638      7.219984
  H      -2.741480      6.031955      6.625903
  H      -4.191607      5.988252      7.689381
  H      -8.479490      6.389623      3.411905
  H      -6.890562      4.512323     -0.470293
  H      -4.633297      3.813522     -1.277461
  H      -2.634662      4.133306      0.158679
  H      -2.856463      5.128271      2.427669
  H      -0.044584      0.529303      2.815322
  H       0.820987      2.056286      3.045768
  H      -0.500731      2.712776      1.364108
  H      -1.593106      3.144278      2.708189
  H      -7.397854      0.587559      2.948053
  H      -7.533972      1.151681     -1.591582
  H      -5.834052      1.253159     -3.428908
  H      -3.406793      1.081003     -2.873449
  H      -2.676101      0.886174     -0.525146
  H      -4.591442     -0.142533      4.855816
  H      -4.092207     -1.608293      5.718668
  H      -6.326327     -1.011321      6.427559
  H      -5.222263     -0.749989      7.819252
  H      -6.623384      5.032102      8.810159
  H     -10.146990      6.392040      6.238102
  H     -11.309763      5.491425      4.210457
  H     -10.529636      3.360669      3.178564
  H      -8.699568      2.063827      4.202804
  N      -3.940934      2.599393      4.609831
  H      -4.587631      2.057843      4.018983
  H      -4.292230      3.527360      4.833199
98
Coordinates from ORCA-job orca E -6652.413742349359
  N      -2.293921      3.397920      6.527416
  Mo     -2.385147      1.752826      5.407295
  N      -3.098708      0.150117      6.317946
  C      -2.405226     -0.570026      7.383804
  C      -1.566805      0.392248      8.202266
  N      -0.816721      1.290461      7.305554
  C      -0.476390      2.593646      7.921171
  C      -0.956268      3.733176      7.006019
  C       0.330264      0.644716      6.648924
  C       0.670898      1.405074      5.381930
  N      -0.535665      1.642446      4.578936
  H      -0.269013      3.853669      6.156939
  H      -0.951959      4.687236      7.560610
  H       0.606273      2.658698      8.118737
  H      -0.996086      2.663121      8.886597
  H       1.390941      0.799129      4.805040
  H       1.192270      2.355197      5.618503
  H       0.032386     -0.377890      6.377732
  H       1.199272      0.583406      7.331219
  H      -3.122198     -1.063585      8.062639
  H      -1.788721     -1.382648      6.950039
  H      -2.243686      1.022174      8.794724
  H      -0.894945     -0.146596      8.896195
  C      -3.361683      4.025672      7.296412
  C      -3.671370      5.465123      6.888420
  O      -4.565626      5.453777      5.741899
  C      -4.171813      6.036690      4.589660
  O      -3.103654      6.584946      4.395320
  C      -5.271104      5.896327      3.562583
  N      -6.483023      6.259051      3.961355
  C      -7.480996      6.137416      3.047844
  N      -7.397853      5.637613      1.830389
  C      -6.158513      5.238634      1.418959
  C      -6.008892      4.662486      0.135160
  C      -4.763115      4.265123     -0.299425
  C      -3.623307      4.431633      0.523459
  C      -3.735312      4.979475      1.783216
  C      -5.006176      5.388356      2.261287
  C      -0.185794      1.598879      3.157688
  C      -1.120437      2.323130      2.198475
  O      -2.113644      1.530631      1.513114
  C      -3.065672      0.941747      2.299802
  O      -2.782595      0.573452      3.472610
  C      -4.379324      0.815005      1.714494
  N      -5.374921      0.626088      2.626473
  C      -6.636537      0.650512      2.181708
  N      -7.067486      0.836687      0.935746
  C      -6.088368      0.946549     -0.019189
  C      -6.482567      1.090309     -1.370215
  C      -5.539027      1.155626     -2.381402
  C      -4.169079      1.072720     -2.070321
  C      -3.752824      0.956540     -0.751365
  C      -4.690421      0.914490      0.306090
  C      -4.296412     -0.548096      5.846179
  C      -5.474832     -0.444593      6.808337
  O      -5.895674      0.931856      6.990635
  C      -6.949003      1.337796      6.256503
  O      -7.554450      0.628070      5.470933
  C      -7.333536      2.767747      6.575145
  N      -6.748660      3.313604      7.634161
  C      -7.162965      4.546988      8.009814
  N      -8.139112      5.257811      7.479273
  C      -8.740585      4.726422      6.377528
  C      -9.795688      5.451037      5.769098
  C     -10.398238      4.965925      4.629409
  C      -9.955364      3.755277      4.045657
  C      -8.947441      3.014781      4.625860
  C      -8.333228      3.462302      5.825167
  H      -3.089054      4.043019      8.370666
  H      -4.285674      3.434573      7.224728
  H      -2.765750      6.032254      6.635789
  H      -4.226599      5.982138      7.684423
  H      -8.463904      6.478146      3.381087
  H      -6.900724      4.534731     -0.479033
  H      -4.652076      3.798670     -1.278830
  H      -2.650639      4.102294      0.157164
  H      -2.861047      5.109603      2.419984
  H      -0.049309      0.555193      2.811815
  H       0.799083      2.091329      3.047221
  H      -0.530766      2.739561      1.371932
  H      -1.628262      3.153404      2.717411
  H      -7.403208      0.521978      2.952512
  H      -7.552339      1.131058     -1.581325
  H      -5.856926      1.259512     -3.420614
  H      -3.426923      1.102014     -2.870215
  H      -2.690764      0.898904     -0.524738
  H      -4.585280     -0.162367      4.858170
  H      -4.078318     -1.627184      5.718640
  H      -6.316477     -1.038082      6.427357
  H      -5.211947     -0.782923      7.819782
  H      -6.639680      4.981900      8.867363
  H     -10.088886      6.398039      6.223449
  H     -11.205550      5.528225      4.156868
  H     -10.412881      3.404761      3.119542
  H      -8.621703      2.080996      4.177267
  N      -3.967437      2.584137      4.623467
  H      -4.613382      2.040970      4.034215
  H      -4.327445      3.505024      4.863120
98
Coordinates from ORCA-job orca E -6652.413959596889
  N      -2.303910      3.397916      6.528743
  Mo     -2.392526      1.750778      5.409288
  N      -3.094043      0.143281      6.319990
  C      -2.396860     -0.570697      7.387085
  C      -1.563013      0.396894      8.204048
  N      -0.817686      1.297316      7.305988
  C      -0.481574      2.602337      7.919603
  C      -0.966715      3.738740      7.003626
  C       0.330434      0.655334      6.648048
  C       0.665381      1.415828      5.379678
  N      -0.543696      1.646664      4.578301
  H      -0.281311      3.861163      6.153359
  H      -0.965146      4.693262      7.557464
  H       0.601118      2.671488      8.115671
  H      -1.000501      2.671142      8.885483
  H       1.386974      0.812025      4.802373
  H       1.182896      2.368456      5.614090
  H       0.036104     -0.368643      6.378226
  H       1.200994      0.597952      7.328675
  H      -3.111323     -1.066342      8.067150
  H      -1.776426     -1.381162      6.954705
  H      -2.242894      1.024130      8.796051
  H      -0.888628     -0.138072      8.898517
  C      -3.370818      4.024339      7.299687
  C      -3.682151      5.464613      6.896386
  O      -4.570969      5.459475      5.745545
  C      -4.165868      6.040042      4.595885
  O      -3.089436      6.573046      4.405491
  C      -5.265123      5.923493      3.566187
  N      -6.469977      6.312959      3.961550
  C      -7.467469      6.213170      3.044970
  N      -7.392405      5.707506      1.829306
  C      -6.160918      5.281575      1.421510
  C      -6.020255      4.698075      0.139760
  C      -4.780986      4.278548     -0.292585
  C      -3.638845      4.430273      0.529932
  C      -3.742689      4.982523      1.788398
  C      -5.007296      5.411495      2.265206
  C      -0.195318      1.602514      3.156516
  C      -1.133205      2.322618      2.197696
  O      -2.126195      1.527306      1.514892
  C      -3.075366      0.937179      2.304057
  O      -2.789682      0.574038      3.478372
  C      -4.389087      0.802536      1.720918
  N      -5.381196      0.603266      2.634591
  C      -6.643919      0.619646      2.193039
  N      -7.079924      0.810534      0.949457
  C      -6.104201      0.931238     -0.007770
  C      -6.503375      1.077100     -1.357187
  C      -5.563375      1.148753     -2.371202
  C      -4.192164      1.070274     -2.064655
  C      -3.771101      0.952553     -0.747355
  C      -4.704867      0.904447      0.313340
  C      -4.288321     -0.561379      5.849712
  C      -5.465347     -0.465284      6.814277
  O      -5.890414      0.909235      6.999693
  C      -6.947654      1.312444      6.270472
  O      -7.556856      0.601741      5.488860
  C      -7.327908      2.745005      6.582951
  N      -6.762507      3.284807      7.655456
  C      -7.178097      4.519879      8.024816
  N      -8.138444      5.237240      7.474741
  C      -8.718805      4.711975      6.358662
  C      -9.756107      5.443520      5.728647
  C     -10.335046      4.964252      4.574420
  C      -9.884930      3.753224      3.996799
  C      -8.894988      3.005556      4.598155
  C      -8.306538      3.446786      5.812693
  H      -3.096151      4.040849      8.373579
  H      -4.294104      3.431835      7.230094
  H      -2.776376      6.034898      6.651214
  H      -4.242356      5.976231      7.692214
  H      -8.443532      6.577087      3.374079
  H      -6.913614      4.584772     -0.475138
  H      -4.676732      3.807921     -1.270770
  H      -2.671376      4.085011      0.164798
  H      -2.865934      5.101367      2.423904
  H      -0.055010      0.559306      2.810984
  H       0.787416      2.098842      3.044718
  H      -0.545796      2.739082      1.369488
  H      -1.641760      3.152258      2.716389
  H      -7.407614      0.478835      2.964795
  H      -7.574097      1.112347     -1.565206
  H      -5.885248      1.253547     -3.409104
  H      -3.452536      1.103631     -2.866744
  H      -2.708103      0.897879     -0.524668
  H      -4.581340     -0.176456      4.862743
  H      -4.064330     -1.639175      5.721155
  H      -6.305362     -1.060890      6.432964
  H      -5.199977     -0.805307      7.824508
  H      -6.671456      4.949846      8.894703
  H     -10.054344      6.391176      6.178353
  H     -11.128698      5.531800      4.085267
  H     -10.322388      3.408378      3.058949
  H      -8.563624      2.071521      4.154025
  N      -3.981196      2.577645      4.630053
  H      -4.627392      2.033723      4.042318
  H      -4.343821      3.496124      4.875288
98
Coordinates from ORCA-job orca E -6652.414162852401
  N      -2.320080      3.397879      6.527288
  Mo     -2.401123      1.748937      5.408798
  N      -3.092442      0.136722      6.317545
  C      -2.393051     -0.573133      7.385919
  C      -1.565552      0.398492      8.204304
  N      -0.824234      1.304264      7.308466
  C      -0.497562      2.611008      7.922847
  C      -0.985573      3.744898      7.004991
  C       0.328561      0.670003      6.650826
  C       0.659231      1.433392      5.383218
  N      -0.550228      1.653922      4.579000
  H      -0.298983      3.870866      6.156346
  H      -0.989514      4.699268      7.559072
  H       0.584095      2.686105      8.122890
  H      -1.020284      2.677552      8.886801
  H       1.387311      0.836577      4.806946
  H       1.167640      2.390324      5.619319
  H       0.040713     -0.355759      6.380694
  H       1.199062      0.617946      7.331948
  H      -3.105770     -1.072406      8.065128
  H      -1.767832     -1.380267      6.954140
  H      -2.249469      1.021310      8.796392
  H      -0.889294     -0.133693      8.899080
  C      -3.391108      4.019889      7.295707
  C      -3.703204      5.460777      6.895574
  O      -4.585594      5.463461      5.739219
  C      -4.166425      6.037207      4.590441
  O      -3.080715      6.551925      4.403397
  C      -5.264796      5.941775      3.557039
  N      -6.462613      6.355972      3.948805
  C      -7.459169      6.275351      3.029583
  N      -7.392183      5.763588      1.816095
  C      -6.168831      5.311739      1.411917
  C      -6.037928      4.719431      0.132975
  C      -4.805827      4.277130     -0.297044
  C      -3.661362      4.415536      0.524386
  C      -3.755966      4.974915      1.780456
  C      -5.013960      5.424326      2.256482
  C      -0.199621      1.607333      3.158539
  C      -1.138688      2.321675      2.197072
  O      -2.129026      1.521374      1.515515
  C      -3.074703      0.927277      2.304619
  O      -2.788540      0.570849      3.481174
  C      -4.387301      0.781541      1.721896
  N      -5.376456      0.564657      2.634981
  C      -6.639465      0.568275      2.194343
  N      -7.079430      0.767224      0.953266
  C      -6.106007      0.908177     -0.003646
  C      -6.508009      1.063843     -1.351131
  C      -5.570213      1.152771     -2.365637
  C      -4.197930      1.082385     -2.061759
  C      -3.774274      0.955816     -0.746107
  C      -4.706156      0.890811      0.315470
  C      -4.283481     -0.574063      5.847961
  C      -5.458878     -0.483211      6.814773
  O      -5.882258      0.891061      7.005042
  C      -6.942887      1.296910      6.283079
  O      -7.562013      0.588390      5.507544
  C      -7.317341      2.730364      6.599192
  N      -6.764720      3.257897      7.684349
  C      -7.177495      4.493455      8.056035
  N      -8.122020      5.222598      7.494525
  C      -8.688773      4.709485      6.365658
  C      -9.709602      5.453403      5.723726
  C     -10.274345      4.985320      4.558049
  C      -9.826046      3.773524      3.980439
  C      -8.852830      3.013552      4.593369
  C      -8.279196      3.443875      5.819053
  H      -3.121496      4.034115      8.371115
  H      -4.311990      3.424328      7.221740
  H      -2.796963      6.034072      6.659108
  H      -4.269516      5.967142      7.690299
  H      -8.428459      6.660252      3.354741
  H      -6.933012      4.619164     -0.481723
  H      -4.708762      3.800719     -1.273201
  H      -2.699719      4.052799      0.160964
  H      -2.876088      5.083061      2.413477
  H      -0.055129      0.564103      2.814607
  H       0.781093      2.107510      3.046326
  H      -0.552675      2.737510      1.367611
  H      -1.650276      3.150669      2.713652
  H      -7.401014      0.407952      2.964662
  H      -7.579193      1.091313     -1.557544
  H      -5.894729      1.264627     -3.401978
  H      -3.459324      1.128575     -2.864129
  H      -2.710578      0.907409     -0.525721
  H      -4.581631     -0.189623      4.862296
  H      -4.053708     -1.650263      5.716901
  H      -6.299310     -1.077302      6.431860
  H      -5.193445     -0.827343      7.823583
  H      -6.682717      4.912692      8.937860
  H     -10.006583      6.401414      6.173531
  H     -11.055384      5.562164      4.059535
  H     -10.252128      3.437855      3.034081
  H      -8.523401      2.078658      4.149480
  N      -3.994017      2.569803      4.628975
  H      -4.636132      2.024331      4.038646
  H      -4.361294      3.486501      4.874267
98
Coordinates from ORCA-job orca E -6652.414362309939
  N      -2.331163      3.398139      6.528081
  Mo     -2.407082      1.749072      5.408553
  N      -3.086747      0.131909      6.316777
  C      -2.382971     -0.573966      7.384912
  C      -1.559807      0.401235      8.202861
  N      -0.824562      1.311238      7.306691
  C      -0.503915      2.619057      7.921462
  C      -0.997773      3.751235      7.004049
  C       0.330393      0.683240      6.646471
  C       0.655348      1.450235      5.379375
  N      -0.556666      1.662924      4.576189
  H      -0.312519      3.880768      6.155014
  H      -1.005502      4.705434      7.558336
  H       0.577346      2.699288      8.121909
  H      -1.027370      2.682832      8.885140
  H       1.386932      0.859350      4.801701
  H       1.157457      2.409948      5.616858
  H       0.047472     -0.343749      6.375859
  H       1.202216      0.634972      7.326191
  H      -3.092906     -1.076255      8.064818
  H      -1.754233     -1.378113      6.952777
  H      -2.246091      1.019971      8.796515
  H      -0.879869     -0.127984      8.896275
  C      -3.404434      4.013646      7.298382
  C      -3.719841      5.455720      6.906249
  O      -4.596499      5.467750      5.745156
  C      -4.161451      6.034309      4.598521
  O      -3.063809      6.524797      4.415496
  C      -5.255572      5.961964      3.558635
  N      -6.446313      6.403096      3.942577
  C      -7.438461      6.344053      3.017073
  N      -7.376376      5.827541      1.805520
  C      -6.161178      5.347551      1.409315
  C      -6.036279      4.748841      0.132699
  C      -4.811058      4.281964     -0.290905
  C      -3.667465      4.402376      0.534477
  C      -3.756878      4.966203      1.789012
  C      -5.008408      5.439041      2.259294
  C      -0.209377      1.616826      3.154731
  C      -1.155536      2.326356      2.196491
  O      -2.142023      1.519352      1.516620
  C      -3.082648      0.921620      2.308799
  O      -2.792115      0.570668      3.485742
  C      -4.396588      0.766486      1.730416
  N      -5.379791      0.536989      2.646678
  C      -6.644887      0.531501      2.212117
  N      -7.092258      0.735744      0.974583
  C      -6.124424      0.890513      0.014002
  C      -6.534046      1.052114     -1.330383
  C      -5.602000      1.151989     -2.349041
  C      -4.227823      1.087418     -2.052706
  C      -3.796686      0.955992     -0.739873
  C      -4.722887      0.880257      0.326085
  C      -4.274836     -0.585690      5.850390
  C      -5.449050     -0.497774      6.818731
  O      -5.873553      0.876423      7.008164
  C      -6.936957      1.279244      6.288973
  O      -7.559982      0.568546      5.518631
  C      -7.314398      2.711532      6.605524
  N      -6.783719      3.231124      7.705413
  C      -7.201106      4.466226      8.074349
  N      -8.128915      5.202217      7.494513
  C      -8.672453      4.696847      6.350612
  C      -9.674120      5.448559      5.688373
  C     -10.213653      4.988211      4.507816
  C      -9.758734      3.776232      3.935632
  C      -8.804612      3.008294      4.568299
  C      -8.256779      3.431551      5.808230
  H      -3.137224      4.022555      8.374596
  H      -4.322900      3.415067      7.220380
  H      -2.813839      6.033372      6.679848
  H      -4.292380      5.954164      7.701505
  H      -8.399968      6.754008      3.334546
  H      -6.930294      4.664849     -0.486034
  H      -4.718327      3.801376     -1.265421
  H      -2.711296      4.020932      0.175956
  H      -2.877246      5.060714      2.424503
  H      -0.061295      0.574330      2.809978
  H       0.768802      2.121037      3.039907
  H      -0.576136      2.747516      1.365154
  H      -1.671041      3.150355      2.717030
  H      -7.401929      0.358730      2.984338
  H      -7.606388      1.073666     -1.531311
  H      -5.932612      1.267811     -3.383024
  H      -3.493507      1.141883     -2.858462
  H      -2.731678      0.911667     -0.525458
  H      -4.578015     -0.203836      4.865015
  H      -4.039477     -1.660611      5.719844
  H      -6.289318     -1.092422      6.436352
  H      -5.183262     -0.841679      7.827563
  H      -6.725053      4.878892      8.969482
  H      -9.976441      6.396605      6.134549
  H     -10.979674      5.571075      3.993268
  H     -10.164882      3.446831      2.978404
  H      -8.470670      2.072977      4.128526
  N      -4.004268      2.566726      4.631598
  H      -4.644988      2.020177      4.041345
  H      -4.372047      3.484240      4.873200
98
Coordinates from ORCA-job orca E -6652.414584223966
  N      -2.344543      3.398267      6.525662
  Mo     -2.413602      1.748514      5.406824
  N      -3.080306      0.126773      6.315607
  C      -2.371112     -0.575820      7.383094
  C      -1.552942      0.403145      8.201325
  N      -0.825292      1.319223      7.305270
  C      -0.513748      2.628756      7.920690
  C      -1.013236      3.758494      7.002730
  C       0.333450      0.699989      6.642964
  C       0.651826      1.471396      5.376997
  N      -0.561983      1.673115      4.572936
  H      -0.328178      3.892086      6.154262
  H      -1.026423      4.712638      7.556954
  H       0.566441      2.715737      8.124272
  H      -1.040463      2.689093      8.882756
  H       1.389631      0.889019      4.798849
  H       1.144438      2.435273      5.616822
  H       0.057579     -0.328677      6.371605
  H       1.206223      0.657214      7.321946
  H      -3.077777     -1.082279      8.063187
  H      -1.738462     -1.376160      6.949832
  H      -2.241932      1.016219      8.797662
  H      -0.868228     -0.122897      8.892519
  C      -3.422331      4.003946      7.297480
  C      -3.744335      5.446737      6.915424
  O      -4.613136      5.468308      5.748166
  C      -4.161591      6.030054      4.605452
  O      -3.054461      6.501427      4.429491
  C      -5.252472      5.985575      3.560458
  N      -6.433321      6.456184      3.939408
  C      -7.422633      6.422105      3.009600
  N      -7.369786      5.900833      1.799900
  C      -6.165570      5.389607      1.408907
  C      -6.051202      4.784105      0.134617
  C      -4.835871      4.288097     -0.284437
  C      -3.691696      4.386003      0.542944
  C      -3.771667      4.955123      1.795778
  C      -5.013399      5.456450      2.261959
  C      -0.215158      1.620714      3.151620
  C      -1.163834      2.321484      2.189811
  O      -2.148660      1.507383      1.515486
  C      -3.085706      0.910083      2.311558
  O      -2.792015      0.566835      3.490154
  C      -4.400855      0.748821      1.737260
  N      -5.379807      0.512616      2.656333
  C      -6.646770      0.505458      2.227430
  N      -7.099856      0.716258      0.993053
  C      -6.136318      0.877586      0.028962
  C      -6.552051      1.046191     -1.312564
  C      -5.624763      1.149822     -2.335192
  C      -4.249347      1.083205     -2.045646
  C      -3.812126      0.946658     -0.735183
  C      -4.733367      0.866768      0.334677
  C      -4.266028     -0.597912      5.853463
  C      -5.438404     -0.513570      6.824501
  O      -5.864038      0.860561      7.014706
  C      -6.933013      1.260716      6.302296
  O      -7.560066      0.549477      5.535587
  C      -7.309652      2.693028      6.617344
  N      -6.805903      3.202415      7.734660
  C      -7.227728      4.437422      8.100106
  N      -8.134444      5.182457      7.498959
  C      -8.649784      4.686896      6.337603
  C      -9.628889      5.447689      5.652808
  C     -10.138692      4.996426      4.455620
  C      -9.675051      3.785091      3.889077
  C      -8.742829      3.008370      4.543218
  C      -8.226664      3.422339      5.799706
  H      -3.159495      4.006538      8.374884
  H      -4.336824      3.400493      7.212920
  H      -2.840163      6.032134      6.702236
  H      -4.326657      5.933475      7.710918
  H      -8.373840      6.859032      3.321912
  H      -6.945176      4.718770     -0.486448
  H      -4.751176      3.801773     -1.256787
  H      -2.743712      3.981701      0.187875
  H      -2.891615      5.032214      2.433070
  H      -0.062617      0.577269      2.811240
  H       0.760848      2.128301      3.033614
  H      -0.587640      2.740081      1.355059
  H      -1.681313      3.146151      2.707383
  H      -7.400579      0.325873      3.001388
  H      -7.625292      1.068915     -1.508167
  H      -5.960230      1.270487     -3.367075
  H      -3.518643      1.140748     -2.854467
  H      -2.746071      0.900893     -0.526115
  H      -4.575019     -0.219017      4.868369
  H      -4.024603     -1.671396      5.723229
  H      -6.279007     -1.108429      6.443339
  H      -5.171441     -0.857912      7.832878
  H      -6.774690      4.841579      9.011004
  H      -9.938088      6.395188      6.095419
  H     -10.887085      5.586092      3.923193
  H     -10.057294      3.463268      2.919522
  H      -8.403627      2.072762      4.107856
  N      -4.018061      2.557269      4.634157
  H      -4.654219      2.004677      4.045047
  H      -4.392082      3.474124      4.868625
98
Coordinates from ORCA-job orca E -6652.414803520711
  N      -2.358171      3.398545      6.522852
  Mo     -2.420374      1.748087      5.404915
  N      -3.073884      0.121860      6.314282
  C      -2.359150     -0.577578      7.381026
  C      -1.545968      0.405023      8.199641
  N      -0.826228      1.327361      7.303718
  C      -0.524026      2.638547      7.919872
  C      -1.028999      3.765844      7.001267
  C       0.336350      0.717200      6.639203
  C       0.647987      1.493281      5.374532
  N      -0.567473      1.683756      4.569396
  H      -0.344051      3.903505      6.153460
  H      -1.047697      4.719899      7.555427
  H       0.554965      2.732339      8.126962
  H      -1.054303      2.695361      8.880136
  H       1.392213      0.919889      4.795895
  H       1.130724      2.461316      5.616970
  H       0.067690     -0.313092      6.366958
  H       1.210048      0.679970      7.317448
  H      -3.062465     -1.088303      8.061260
  H      -1.722638     -1.374016      6.946482
  H      -2.237547      1.012203      8.798944
  H      -0.856294     -0.117855      8.888370
  C      -3.440560      3.993955      7.296297
  C      -3.769577      5.437293      6.924617
  O      -4.630430      5.468554      5.751292
  C      -4.162288      6.025293      4.612727
  O      -3.046088      6.477515      4.444072
  C      -5.249331      6.009225      3.562768
  N      -6.419470      6.508913      3.937113
  C      -7.405416      6.500035      3.003107
  N      -7.362190      5.974731      1.795042
  C      -6.169842      5.432621      1.408878
  C      -6.066368      4.821094      0.136661
  C      -4.861710      4.296182     -0.278091
  C      -3.717359      4.371023      0.551277
  C      -3.787598      4.944769      1.802638
  C      -5.018738      5.474432      2.264913
  C      -0.220819      1.624431      3.148373
  C      -1.171710      2.315940      2.182478
  O      -2.154841      1.494436      1.514110
  C      -3.088361      0.897985      2.314223
  O      -2.791635      0.562848      3.494569
  C      -4.404772      0.730824      1.744110
  N      -5.379516      0.488805      2.666092
  C      -6.648390      0.480771      2.243055
  N      -7.107174      0.698136      1.011894
  C      -6.147939      0.865017      0.044156
  C      -6.569794      1.040614     -1.294427
  C      -5.647325      1.146908     -2.321153
  C      -4.270730      1.077232     -2.038578
  C      -3.827385      0.935700     -0.730524
  C      -4.743577      0.852713      0.343325
  C      -4.257251     -0.610012      5.856572
  C      -5.427769     -0.529214      6.830344
  O      -5.854662      0.844878      7.021149
  C      -6.929722      1.241956      6.316132
  O      -7.560908      0.529951      5.553361
  C      -7.305507      2.674385      6.629151
  N      -6.829689      3.173869      7.763197
  C      -7.255891      4.409002      8.124432
  N      -8.140335      5.163104      7.501908
  C      -8.626532      4.676996      6.323857
  C      -9.581936      5.446836      5.616507
  C     -10.061205      5.004196      4.403562
  C      -9.589136      3.793055      3.843595
  C      -8.679839      3.007623      4.519173
  C      -8.196144      3.412812      5.791298
  H      -3.182250      3.989919      8.374869
  H      -4.350857      3.385488      7.204889
  H      -2.867542      6.030606      6.724974
  H      -4.361891      5.911872      7.720183
  H      -8.345500      6.963526      3.310573
  H      -6.959935      4.774701     -0.486714
  H      -4.785353      3.804582     -1.248420
  H      -2.778235      3.943923      0.199486
  H      -2.907505      5.003990      2.441833
  H      -0.063598      0.579985      2.812690
  H       0.752975      2.135418      3.027114
  H      -0.598645      2.731416      1.344131
  H      -1.691125      3.141622      2.696577
  H      -7.399023      0.295182      3.018831
  H      -7.643912      1.065344     -1.484527
  H      -5.987661      1.272398     -3.350886
  H      -3.543701      1.137032     -2.850546
  H      -2.760302      0.887715     -0.526942
  H      -4.572209     -0.234271      4.871741
  H      -4.009623     -1.681985      5.726677
  H      -6.268714     -1.124337      6.450523
  H      -5.159665     -0.873867      7.838318
  H      -6.826762      4.804871      9.050508
  H      -9.897844      6.394107      6.054854
  H     -10.791079      5.600611      3.853241
  H      -9.946930      3.478397      2.862442
  H      -8.335734      2.071332      4.088883
  N      -4.032627      2.547074      4.637000
  H      -4.663721      1.987730      4.049262
  H      -4.413626      3.463055      4.863567
98
Coordinates from ORCA-job orca E -6652.414991611025
  N      -2.367247      3.399492      6.520307
  Mo     -2.425099      1.748266      5.403384
  N      -3.068554      0.118787      6.313111
  C      -2.349237     -0.578685      7.378895
  C      -1.539590      0.406141      8.198160
  N      -0.826258      1.333715      7.302606
  C      -0.531495      2.645965      7.919773
  C      -1.039816      3.771635      7.000513
  C       0.339302      0.731048      6.636030
  C       0.645528      1.511486      5.372802
  N      -0.571097      1.692700      4.566504
  H      -0.354509      3.912380      6.153592
  H      -1.062694      4.725563      7.554683
  H       0.546313      2.744806      8.130822
  H      -1.065626      2.699929      8.878007
  H       1.395300      0.946018      4.793760
  H       1.119824      2.482808      5.618026
  H       0.076464     -0.300395      6.362658
  H       1.213698      0.698024      7.313719
  H      -3.049900     -1.092868      8.059118
  H      -1.709967     -1.371978      6.942866
  H      -2.232823      1.008409      8.800439
  H      -0.845868     -0.114757      8.884399
  C      -3.453203      3.986475      7.295181
  C      -3.786781      5.430800      6.933560
  O      -4.642073      5.472400      5.756226
  C      -4.159322      6.022532      4.620535
  O      -3.034812      6.455694      4.457051
  C      -5.243640      6.033290      3.567619
  N      -6.402593      6.559682      3.939604
  C      -7.386481      6.573911      3.003465
  N      -7.354240      6.045235      1.796745
  C      -6.174302      5.474547      1.413181
  C      -6.083419      4.857288      0.142891
  C      -4.890298      4.304740     -0.269494
  C      -3.744913      4.357636      0.559958
  C      -3.803674      4.936011      1.809822
  C      -5.023308      5.492844      2.270162
  C      -0.224640      1.626975      3.145727
  C      -1.177224      2.310735      2.176254
  O      -2.158895      1.482818      1.512962
  C      -3.089316      0.887169      2.316726
  O      -2.789802      0.559389      3.498594
  C      -4.406746      0.713865      1.750306
  N      -5.376967      0.463411      2.674691
  C      -6.647542      0.451481      2.257040
  N      -7.112117      0.674524      1.029056
  C      -6.157355      0.850109      0.058181
  C      -6.585395      1.032206     -1.277460
  C      -5.667689      1.144556     -2.307827
  C      -4.289843      1.075647     -2.031759
  C      -3.840408      0.929427     -0.726129
  C      -4.751647      0.839973      0.351311
  C      -4.250158     -0.618769      5.859009
  C      -5.419360     -0.541374      6.834943
  O      -5.849013      0.832374      7.025511
  C      -6.930718      1.224799      6.327870
  O      -7.564675      0.511118      5.568804
  C      -7.306274      2.657662      6.636924
  N      -6.853890      3.151098      7.783250
  C      -7.282838      4.387519      8.138066
  N      -8.146766      5.148866      7.495975
  C      -8.608575      4.668290      6.305687
  C      -9.541672      5.445663      5.577441
  C      -9.995611      5.007645      4.353109
  C      -9.519667      3.793604      3.802804
  C      -8.631810      3.001065      4.498250
  C      -8.174235      3.402195      5.781242
  H      -3.199291      3.975479      8.374814
  H      -4.360441      3.374765      7.196970
  H      -2.886170      6.029797      6.745031
  H      -4.386230      5.895103      7.729917
  H      -8.315161      7.061649      3.308109
  H      -6.977254      4.828835     -0.481201
  H      -4.823704      3.808014     -1.237879
  H      -2.815309      3.908899      0.209864
  H      -2.922892      4.978126      2.449459
  H      -0.063868      0.581567      2.814269
  H       0.747510      2.140324      3.021513
  H      -0.606881      2.723629      1.334881
  H      -1.698399      3.137123      2.687478
  H      -7.394687      0.257336      3.034214
  H      -7.660391      1.055853     -1.462483
  H      -6.012870      1.274558     -3.335408
  H      -3.566398      1.140433     -2.846548
  H      -2.772260      0.882124     -0.527713
  H      -4.570154     -0.245635      4.874432
  H      -3.997215     -1.689388      5.729150
  H      -6.259998     -1.137619      6.456381
  H      -5.150314     -0.885611      7.842799
  H      -6.874208      4.778071      9.075667
  H      -9.861208      6.394717      6.009247
  H     -10.708042      5.609592      3.786231
  H      -9.857626      3.482412      2.813548
  H      -8.286340      2.061769      4.075403
  N      -4.043262      2.539711      4.639086
  H      -4.669913      1.974908      4.052301
  H      -4.429104      3.455848      4.856628
98
Coordinates from ORCA-job orca E -6652.415139501060
  N      -2.373481      3.399710      6.517963
  Mo     -2.427896      1.747757      5.402279
  N      -3.063920      0.116033      6.312428
  C      -2.341692     -0.579507      7.378075
  C      -1.534794      0.407195      8.197559
  N      -0.826060      1.338205      7.302060
  C      -0.536863      2.651398      7.919616
  C      -1.047457      3.775558      6.999488
  C       0.341705      0.740913      6.634270
  C       0.644422      1.524841      5.372525
  N      -0.572675      1.699538      4.564977
  H      -0.361857      3.918240      6.153190
  H      -1.073440      4.729608      7.553267
  H       0.539938      2.754044      8.134015
  H      -1.074231      2.703574      8.876102
  H       1.398532      0.965561      4.793254
  H       1.112443      2.498434      5.620420
  H       0.083190     -0.291323      6.359955
  H       1.216363      0.710924      7.311870
  H      -3.040817     -1.095676      8.058266
  H      -1.700431     -1.370853      6.941563
  H      -2.229210      1.006194      8.801669
  H      -0.838179     -0.111947      8.882273
  C      -3.461910      3.980053      7.294308
  C      -3.797526      5.425718      6.941880
  O      -4.649064      5.477598      5.762158
  C      -4.154766      6.021845      4.628675
  O      -3.023241      6.437626      4.468507
  C      -5.237634      6.056960      3.574747
  N      -6.384890      6.608674      3.945789
  C      -7.367292      6.645307      3.008586
  N      -7.346278      6.115193      1.802361
  C      -6.179293      5.517262      1.420124
  C      -6.101599      4.895880      0.151075
  C      -4.920999      4.315563     -0.259525
  C      -3.774922      4.344859      0.570018
  C      -3.821503      4.926776      1.818759
  C      -5.028592      5.511195      2.277585
  C      -0.225670      1.629201      3.144644
  C      -1.179474      2.305991      2.171646
  O      -2.159508      1.472480      1.512282
  C      -3.087243      0.876718      2.318725
  O      -2.785605      0.555247      3.501942
  C      -4.405131      0.697049      1.755130
  N      -5.370825      0.436402      2.681322
  C      -6.642762      0.418687      2.268218
  N      -7.112905      0.647150      1.043339
  C      -6.162558      0.833910      0.070066
  C      -6.596502      1.022936     -1.262638
  C      -5.683281      1.144052     -2.295992
  C      -4.304195      1.078130     -2.025798
  C      -3.849032      0.926673     -0.722604
  C      -4.755661      0.828009      0.357852
  C      -4.244059     -0.626070      5.861235
  C      -5.412785     -0.549917      6.837970
  O      -5.844930      0.823866      7.025750
  C      -6.933626      1.210389      6.335512
  O      -7.571087      0.493265      5.582525
  C      -7.308368      2.644391      6.638307
  N      -6.869140      3.137405      7.790004
  C      -7.297052      4.376887      8.136357
  N      -8.145185      5.142868      7.478971
  C      -8.593166      4.662213      6.283280
  C      -9.508430      5.444842      5.538389
  C      -9.948203      5.005802      4.309239
  C      -9.476487      3.784524      3.771496
  C      -8.605567      2.987269      4.482792
  C      -8.161344      3.390914      5.769629
  H      -3.211766      3.962235      8.374788
  H      -4.367315      3.366726      7.189793
  H      -2.897463      6.028161      6.762019
  H      -4.401572      5.882058      7.739391
  H      -8.284611      7.154971      3.312118
  H      -6.995427      4.886447     -0.473628
  H      -4.864865      3.814794     -1.226468
  H      -2.855685      3.874381      0.221120
  H      -2.940538      4.950308      2.459124
  H      -0.061140      0.583116      2.816774
  H       0.744942      2.145006      3.018538
  H      -0.611178      2.716833      1.327971
  H      -1.702726      3.132781      2.680052
  H      -7.386340      0.214199      3.046252
  H      -7.672316      1.043771     -1.443126
  H      -6.032994      1.278990     -3.321419
  H      -3.584116      1.150100     -2.842964
  H      -2.779889      0.881814     -0.528860
  H      -4.567341     -0.256154      4.876273
  H      -3.987091     -1.695826      5.732811
  H      -6.252864     -1.147747      6.460812
  H      -5.143656     -0.892085      7.846494
  H      -6.900983      4.766305      9.079844
  H      -9.825931      6.398499      5.961460
  H     -10.646558      5.611555      3.729112
  H      -9.804504      3.471400      2.779496
  H      -8.264935      2.041754      4.069776
  N      -4.050309      2.532700      4.639948
  H      -4.672558      1.962630      4.053931
  H      -4.441909      3.448067      4.850249
98
Coordinates from ORCA-job orca E -6652.415258704960
  N      -2.377940      3.400557      6.515939
  Mo     -2.430214      1.748383      5.401353
  N      -3.059444      0.114929      6.312534
  C      -2.333694     -0.579591      7.377058
  C      -1.528273      0.408181      8.196532
  N      -0.824346      1.342568      7.300887
  C      -0.540004      2.656522      7.918726
  C      -1.053082      3.779530      6.998194
  C       0.345041      0.750632      6.630997
  C       0.643429      1.538493      5.370841
  N      -0.574328      1.706548      4.562632
  H      -0.367656      3.924049      6.152133
  H      -1.081454      4.733626      7.551724
  H       0.535922      2.762675      8.135831
  H      -1.079978      2.706994      8.873819
  H       1.401866      0.986111      4.790768
  H       1.104838      2.514377      5.621702
  H       0.090489     -0.282263      6.355602
  H       1.220407      0.723377      7.307919
  H      -3.030929     -1.097818      8.057548
  H      -1.691267     -1.369106      6.939134
  H      -2.222925      1.004051      8.803387
  H      -0.828493     -0.109909      8.878880
  C      -3.468406      3.973853      7.294537
  C      -3.805641      5.421320      6.952401
  O      -4.654637      5.484493      5.771230
  C      -4.150106      6.023125      4.639709
  O      -3.012305      6.422412      4.482002
  C      -5.231482      6.080826      3.585129
  N      -6.367398      6.655294      3.955749
  C      -7.348265      6.712811      3.017763
  N      -7.337701      6.182302      1.811664
  C      -6.183393      5.559264      1.430421
  C      -6.118350      4.934159      0.162609
  C      -4.950715      4.326283     -0.245615
  C      -3.804679      4.332136      0.584438
  C      -3.839467      4.917978      1.831741
  C      -5.033547      5.529743      2.288430
  C      -0.227427      1.630439      3.142723
  C      -1.181970      2.300969      2.166218
  O      -2.161780      1.462801      1.511784
  C      -3.086091      0.866826      2.321552
  O      -2.781651      0.551723      3.505854
  C      -4.404582      0.680210      1.761533
  N      -5.364902      0.407791      2.689861
  C      -6.638372      0.383485      2.282061
  N      -7.115056      0.617657      1.060786
  C      -6.170009      0.817684      0.084870
  C      -6.610977      1.014336     -1.244356
  C      -5.703095      1.146433     -2.281096
  C      -4.322592      1.084840     -2.017679
  C      -3.860668      0.927235     -0.717461
  C      -4.761765      0.817213      0.366412
  C      -4.237975     -0.631817      5.864296
  C      -5.406568     -0.557244      6.841377
  O      -5.842701      0.816290      7.024453
  C      -6.939607      1.194474      6.342552
  O      -7.580334      0.472017      5.597363
  C      -7.314387      2.629660      6.637388
  N      -6.889828      3.123430      7.794307
  C      -7.316429      4.366535      8.130170
  N      -8.145226      5.137751      7.454571
  C      -8.577719      4.655852      6.253554
  C      -9.470672      5.444722      5.488575
  C      -9.895034      5.003236      4.254831
  C      -9.431665      3.771573      3.733889
  C      -8.581591      2.968890      4.464134
  C      -8.151035      3.377256      5.754076
  H      -3.222167      3.947901      8.375809
  H      -4.372286      3.359630      7.182832
  H      -2.906018      6.026672      6.780513
  H      -4.413216      5.869642      7.751819
  H      -8.255184      7.241153      3.321174
  H      -7.011564      4.943611     -0.463000
  H      -4.904846      3.821369     -1.210952
  H      -2.896254      3.839889      0.237233
  H      -2.959168      4.922804      2.473487
  H      -0.060574      0.583380      2.818741
  H       0.742217      2.147423      3.014008
  H      -0.615407      2.708235      1.319751
  H      -1.705984      3.129337      2.671340
  H      -7.377609      0.167403      3.061141
  H      -7.687725      1.031236     -1.419537
  H      -6.058111      1.286896     -3.303971
  H      -3.606559      1.165692     -2.837571
  H      -2.790374      0.885625     -0.529150
  H      -4.564316     -0.265369      4.878729
  H      -3.976803     -1.700643      5.737411
  H      -6.245301     -1.157913      6.465853
  H      -5.137481     -0.896030      7.851076
  H      -6.934794      4.755429      9.079872
  H      -9.783666      6.404887      5.900117
  H     -10.575157      5.613902      3.658505
  H      -9.749749      3.454575      2.739863
  H      -8.249001      2.014859      4.064183
  N      -4.055984      2.528369      4.641140
  H      -4.673395      1.953673      4.054902
  H      -4.453030      3.443187      4.843132
98
Coordinates from ORCA-job orca E -6652.415341315887
  N      -2.379033      3.400605      6.515844
  Mo     -2.430189      1.747443      5.403178
  N      -3.055451      0.112664      6.314438
  C      -2.328440     -0.580917      7.378922
  C      -1.524237      0.407490      8.198773
  N      -0.823080      1.343963      7.303211
  C      -0.541885      2.658407      7.921357
  C      -1.055022      3.780479      6.999673
  C       0.347438      0.755561      6.632128
  C       0.644086      1.546751      5.373578
  N      -0.573750      1.712262      4.564923
  H      -0.368758      3.925343      6.154425
  H      -1.084813      4.734876      7.552582
  H       0.533264      2.766332      8.141465
  H      -1.084624      2.708219      8.874912
  H       1.404845      0.998208      4.792944
  H       1.102373      2.523419      5.626867
  H       0.095093     -0.277396      6.354983
  H       1.222932      0.729055      7.308965
  H      -3.025154     -1.100242      8.059115
  H      -1.685053     -1.369514      6.940842
  H      -2.219307      1.001371      8.807066
  H      -0.822738     -0.109931      8.879866
  C      -3.470498      3.971297      7.294777
  C      -3.804842      5.420906      6.958742
  O      -4.654443      5.493072      5.778405
  C      -4.142877      6.022295      4.645788
  O      -2.999319      6.404363      4.486631
  C      -5.225205      6.101420      3.593498
  N      -6.347675      6.700520      3.965701
  C      -7.328590      6.779433      3.029140
  N      -7.331119      6.249277      1.822856
  C      -6.191701      5.599885      1.440487
  C      -6.142632      4.972074      0.173321
  C      -4.990253      4.335672     -0.235080
  C      -3.843333      4.315677      0.593541
  C      -3.862892      4.904448      1.839841
  C      -5.041671      5.544811      2.296959
  C      -0.226963      1.636371      3.144879
  C      -1.184993      2.301949      2.168141
  O      -2.159538      1.457219      1.513798
  C      -3.081029      0.858392      2.324814
  O      -2.774438      0.547421      3.509674
  C      -4.399118      0.664411      1.766530
  N      -5.355536      0.382506      2.696062
  C      -6.629989      0.353474      2.291845
  N      -7.111369      0.593237      1.073524
  C      -6.170186      0.803819      0.096065
  C      -6.616346      1.008611     -1.230128
  C      -5.712470      1.149990     -2.269170
  C      -4.330979      1.090598     -2.010864
  C      -3.864033      0.926480     -0.713191
  C      -4.760964      0.806871      0.373069
  C      -4.231404     -0.637490      5.865383
  C      -5.402563     -0.563678      6.839073
  O      -5.841663      0.809815      7.015983
  C      -6.945009      1.180898      6.340898
  O      -7.589791      0.453287      5.604285
  C      -7.317998      2.617863      6.627890
  N      -6.893407      3.116886      7.782519
  C      -7.313724      4.364910      8.108478
  N      -8.131060      5.138902      7.422268
  C      -8.563064      4.651345      6.223311
  C      -9.441714      5.444159      5.446039
  C      -9.865971      4.995973      4.214637
  C      -9.419437      3.751462      3.709911
  C      -8.582999      2.945271      4.452004
  C      -8.149152      3.363260      5.737726
  H      -3.227910      3.939416      8.376750
  H      -4.374972      3.358867      7.177355
  H      -2.903747      6.024723      6.789248
  H      -4.411264      5.867079      7.760168
  H      -8.222865      7.328729      3.333447
  H      -7.035953      5.002318     -0.451503
  H      -4.957442      3.827748     -1.199402
  H      -2.947433      3.801329      0.245914
  H      -2.982139      4.889338      2.480950
  H      -0.055466      0.589933      2.821182
  H       0.740492      2.157234      3.015431
  H      -0.621392      2.712997      1.321606
  H      -1.714065      3.126705      2.673777
  H      -7.365998      0.128753      3.071624
  H      -7.693710      1.023859     -1.401257
  H      -6.071372      1.296428     -3.289849
  H      -3.618021      1.179044     -2.832654
  H      -2.792952      0.886747     -0.528953
  H      -4.556604     -0.273949      4.878217
  H      -3.967391     -1.705895      5.740976
  H      -6.239062     -1.166887      6.462715
  H      -5.136119     -0.899124      7.850635
  H      -6.935409      4.756539      9.058373
  H      -9.743763      6.412600      5.846199
  H     -10.533781      5.610078      3.608101
  H      -9.740232      3.426819      2.719195
  H      -8.264431      1.981141      4.064966
  N      -4.058669      2.521789      4.643265
  H      -4.673192      1.943200      4.058208
  H      -4.459018      3.436645      4.838601
98
Coordinates from ORCA-job orca E -6652.415413393657
  N      -2.383524      3.399737      6.512626
  Mo     -2.431777      1.747651      5.400380
  N      -3.050052      0.111721      6.314603
  C      -2.320401     -0.579109      7.379190
  C      -1.516764      0.411510      8.196548
  N      -0.819594      1.348770      7.299084
  C      -0.541663      2.664783      7.915162
  C      -1.060378      3.784737      6.993797
  C       0.351173      0.763613      6.626025
  C       0.643676      1.557377      5.368785
  N      -0.574877      1.718700      4.560748
  H      -0.376523      3.931318      6.146893
  H      -1.092116      4.739563      7.545813
  H       0.533203      2.776815      8.134333
  H      -1.083779      2.713760      8.869128
  H       1.407154      1.014282      4.786675
  H       1.097699      2.535563      5.624442
  H       0.101595     -0.270035      6.349062
  H       1.227644      0.739672      7.301839
  H      -3.015967     -1.098045      8.060835
  H      -1.676831     -1.367753      6.941491
  H      -2.211421      1.004666      8.805913
  H      -0.812532     -0.103751      8.876570
  C      -3.475876      3.960305      7.297542
  C      -3.813367      5.412169      6.976374
  O      -4.659843      5.497735      5.794727
  C      -4.141728      6.031053      4.667405
  O      -2.994315      6.403017      4.512168
  C      -5.221655      6.129352      3.614043
  N      -6.333533      6.748056      3.984686
  C      -7.311260      6.845487      3.046002
  N      -7.320306      6.317782      1.838668
  C      -6.193022      5.645416      1.459216
  C      -6.153377      5.014714      0.193302
  C      -5.014703      4.349685     -0.208729
  C      -3.871655      4.304388      0.624330
  C      -3.882317      4.897467      1.868511
  C      -5.047133      5.566964      2.318991
  C      -0.227723      1.637198      3.141457
  C      -1.185019      2.295048      2.158992
  O      -2.161933      1.447480      1.511586
  C      -3.079581      0.848007      2.326145
  O      -2.769998      0.543227      3.512131
  C      -4.398217      0.647445      1.772107
  N      -5.348616      0.354038      2.704421
  C      -6.624648      0.319160      2.305981
  N      -7.113447      0.564449      1.091677
  C      -6.178434      0.787437      0.111102
  C      -6.632526      0.998262     -1.211534
  C      -5.734674      1.148571     -2.254522
  C      -4.351629      1.092392     -2.003835
  C      -3.877115      0.923266     -0.709414
  C      -4.767755      0.795035      0.380912
  C      -4.223927     -0.643725      5.869150
  C      -5.396280     -0.566558      6.840965
  O      -5.837857      0.807911      7.006663
  C      -6.951242      1.168074      6.342287
  O      -7.602305      0.431539      5.620142
  C      -7.323423      2.607180      6.617611
  N      -6.908290      3.111540      7.773449
  C      -7.325723      4.364140      8.086274
  N      -8.125785      5.140762      7.382838
  C      -8.547368      4.647358      6.182526
  C      -9.405617      5.443365      5.385944
  C      -9.819348      4.988451      4.153302
  C      -9.385021      3.731876      3.668434
  C      -8.568217      2.922873      4.429186
  C      -8.142091      3.350262      5.714219
  H      -3.235217      3.917273      8.379594
  H      -4.378656      3.346795      7.172497
  H      -2.913511      6.020532      6.816957
  H      -4.424341      5.847082      7.780592
  H      -8.196835      7.409092      3.350269
  H      -7.043192      5.064570     -0.435289
  H      -4.990189      3.837575     -1.171122
  H      -2.987698      3.766519      0.281881
  H      -3.006050      4.862245      2.514846
  H      -0.053022      0.589389      2.823462
  H       0.738692      2.159554      3.009621
  H      -0.621465      2.698379      1.308809
  H      -1.713157      3.124267      2.658242
  H      -7.355608      0.083644      3.087171
  H      -7.710975      1.009357     -1.376759
  H      -6.099323      1.299184     -3.272563
  H      -3.643391      1.187697     -2.828931
  H      -2.804873      0.885485     -0.531304
  H      -4.550043     -0.287062      4.879627
  H      -3.956517     -1.711937      5.750745
  H      -6.231338     -1.173406      6.467327
  H      -5.131684     -0.894576      7.855456
  H      -6.958332      4.758573      9.039372
  H      -9.700334      6.419618      5.772316
  H     -10.469073      5.605714      3.530658
  H      -9.700339      3.399452      2.678491
  H      -8.261181      1.948811      4.057991
  N      -4.061696      2.518211      4.641520
  H      -4.671867      1.933188      4.058274
  H      -4.474178      3.427586      4.836277
98
Coordinates from ORCA-job orca E -6652.415475676475
  N      -2.382811      3.400722      6.513138
  Mo     -2.431120      1.749035      5.401646
  N      -3.045945      0.112046      6.316512
  C      -2.314471     -0.579094      7.379743
  C      -1.510375      0.410951      8.197376
  N      -0.816159      1.350519      7.300101
  C      -0.540643      2.666694      7.916505
  C      -1.060177      3.786228      6.994864
  C       0.354973      0.769115      6.624501
  C       0.644490      1.566853      5.368964
  N      -0.574430      1.725512      4.561285
  H      -0.376326      3.933403      6.148197
  H      -1.092577      4.741104      7.546721
  H       0.533745      2.780325      8.137335
  H      -1.084191      2.714859      8.869701
  H       1.410169      1.028457      4.785489
  H       1.095157      2.545752      5.627380
  H       0.107168     -0.264462      6.345603
  H       1.232297      0.745520      7.299282
  H      -3.009203     -1.099226      8.061444
  H      -1.671025     -1.367020      6.940703
  H      -2.204305      1.002140      8.809454
  H      -0.804149     -0.104758      8.874943
  C      -3.475572      3.957765      7.299808
  C      -3.809461      5.412488      6.986897
  O      -4.658040      5.508552      5.807257
  C      -4.134596      6.033749      4.678793
  O      -2.982199      6.389002      4.520865
  C      -5.215351      6.152635      3.628242
  N      -6.312461      6.795933      4.000391
  C      -7.290534      6.912257      3.063906
  N      -7.313454      6.383650      1.857239
  C      -6.202504      5.684977      1.476929
  C      -6.180438      5.049072      0.213192
  C      -5.060149      4.352321     -0.187058
  C      -3.917552      4.280524      0.644847
  C      -3.910852      4.880445      1.885783
  C      -5.057193      5.581865      2.334738
  C      -0.228085      1.642467      3.141804
  C      -1.186998      2.297558      2.158985
  O      -2.162293      1.446679      1.513080
  C      -3.075752      0.843293      2.329359
  O      -2.763217      0.541987      3.515423
  C      -4.393903      0.634329      1.777515
  N      -5.340190      0.331291      2.711126
  C      -6.616989      0.290186      2.316083
  N      -7.110584      0.538404      1.104345
  C      -6.179648      0.771816      0.122346
  C      -6.639004      0.987915     -1.197563
  C      -5.745303      1.147723     -2.242729
  C      -4.361307      1.096451     -1.996737
  C      -3.881777      0.923119     -0.704701
  C      -4.768153      0.785596      0.387925
  C      -4.216693     -0.646753      5.869096
  C      -5.392868     -0.571208      6.836060
  O      -5.839235      0.802695      6.993386
  C      -6.961027      1.153225      6.338662
  O      -7.616464      0.409858      5.627608
  C      -7.332623      2.593957      6.605651
  N      -6.921407      3.102777      7.760904
  C      -7.333209      4.359951      8.063139
  N      -8.116399      5.140764      7.345704
  C      -8.533051      4.642729      6.145604
  C      -9.370455      5.444337      5.332778
  C      -9.779455      4.984039      4.100519
  C      -9.364726      3.713888      3.634356
  C      -8.568343      2.899447      4.410927
  C      -8.142426      3.335556      5.693136
  H      -3.238461      3.906647      8.382309
  H      -4.379284      3.347014      7.168105
  H      -2.907854      6.018538      6.828891
  H      -4.417655      5.845067      7.794426
  H      -8.163962      7.493801      3.370034
  H      -7.069575      5.119595     -0.414395
  H      -5.050455      3.834605     -1.146762
  H      -3.049320      3.716460      0.304427
  H      -3.035087      4.825156      2.531584
  H      -0.051401      0.594848      2.824282
  H       0.737289      2.166366      3.008735
  H      -0.624960      2.700822      1.307842
  H      -1.716362      3.126410      2.657651
  H      -7.344472      0.046533      3.098075
  H      -7.718001      0.995221     -1.358922
  H      -6.113824      1.302190     -3.258790
  H      -3.656229      1.199210     -2.823643
  H      -2.808781      0.888893     -0.530416
  H      -4.540568     -0.292836      4.877571
  H      -3.946241     -1.714393      5.753017
  H      -6.224347     -1.182028      6.460934
  H      -5.131912     -0.894771      7.853056
  H      -6.973081      4.756290      9.018218
  H      -9.652920      6.429092      5.706511
  H     -10.410661      5.606538      3.464272
  H      -9.679797      3.374492      2.646659
  H      -8.277225      1.915052      4.054493
  N      -4.062753      2.516184      4.643689
  H      -4.669625      1.928871      4.059686
  H      -4.479972      3.424153      4.835353
98
Coordinates from ORCA-job orca E -6652.415522238465
  N      -2.379875      3.399433      6.513871
  Mo     -2.428342      1.748254      5.403021
  N      -3.040723      0.110882      6.319682
  C      -2.309240     -0.578626      7.383849
  C      -1.504345      0.411933      8.200006
  N      -0.811094      1.350821      7.301481
  C      -0.535933      2.667774      7.916295
  C      -1.057311      3.786321      6.994278
  C       0.359247      0.769903      6.624404
  C       0.647578      1.569161      5.369620
  N      -0.571741      1.728405      4.562906
  H      -0.374396      3.933349      6.146892
  H      -1.089808      4.741713      7.545214
  H       0.538440      2.782602      8.136511
  H      -1.078940      2.716345      8.869780
  H       1.413265      1.032053      4.784994
  H       1.098517      2.547661      5.629279
  H       0.111441     -0.263574      6.345114
  H       1.237274      0.746047      7.298344
  H      -3.004495     -1.097243      8.066277
  H      -1.666438     -1.367806      6.946094
  H      -2.197480      1.003716      8.812364
  H      -0.797383     -0.103278      8.877208
  C      -3.472353      3.953056      7.303177
  C      -3.803530      5.410315      6.999037
  O      -4.653150      5.516912      5.820869
  C      -4.126784      6.040284      4.693152
  O      -2.970737      6.382662      4.532881
  C      -5.209201      6.179199      3.646595
  N      -6.290693      6.846404      4.021695
  C      -7.270262      6.980859      3.088889
  N      -7.308085      6.452569      1.882574
  C      -6.214217      5.728604      1.499816
  C      -6.211345      5.088320      0.238115
  C      -5.110810      4.360254     -0.161569
  C      -3.968538      4.261562      0.668023
  C      -3.942746      4.867481      1.905740
  C      -5.069127      5.600648      2.354421
  C      -0.226281      1.645906      3.143039
  C      -1.186801      2.298415      2.159939
  O      -2.161168      1.445455      1.515200
  C      -3.071039      0.837924      2.332593
  O      -2.755989      0.539263      3.518766
  C      -4.388831      0.622573      1.782813
  N      -5.331583      0.312633      2.717926
  C      -6.609170      0.267632      2.326090
  N      -7.106956      0.518387      1.116590
  C      -6.179634      0.759275      0.133036
  C      -6.643645      0.979754     -1.184528
  C      -5.753629      1.146893     -2.231667
  C      -4.368762      1.099014     -1.989954
  C      -3.884767      0.921715     -0.700084
  C      -4.767391      0.777013      0.394646
  C      -4.208447     -0.651406      5.870722
  C      -5.389214     -0.573381      6.831565
  O      -5.838594      0.800988      6.976634
  C      -6.969089      1.141198      6.331909
  O      -7.631178      0.389074      5.636374
  C      -7.338176      2.584925      6.585615
  N      -6.924725      3.103688      7.735665
  C      -7.329899      4.366403      8.023975
  N      -8.102301      5.146624      7.294424
  C      -8.520367      4.638299      6.099155
  C      -9.343955      5.439864      5.272358
  C      -9.754395      4.968714      4.044628
  C      -9.358411      3.685286      3.599103
  C      -8.576065      2.870684      4.389747
  C      -8.144296      3.320634      5.665154
  H      -3.237448      3.894043      8.385784
  H      -4.377001      3.344724      7.166041
  H      -2.900637      6.015131      6.843840
  H      -4.410275      5.839408      7.809489
  H      -8.131229      7.579047      3.398540
  H      -7.099995      5.179512     -0.387522
  H      -5.117213      3.837561     -1.118659
  H      -3.117545      3.671090      0.329044
  H      -3.067549      4.791688      2.550215
  H      -0.046970      0.598575      2.825966
  H       0.737852      2.171922      3.009342
  H      -0.626083      2.701884      1.308090
  H      -1.717261      3.126774      2.658239
  H      -7.333703      0.018617      3.109142
  H      -7.723149      0.984244     -1.342432
  H      -6.125513      1.304710     -3.245983
  H      -3.666569      1.207578     -2.818563
  H      -2.811116      0.889833     -0.529212
  H      -4.528689     -0.302606      4.876068
  H      -3.935931     -1.719153      5.760449
  H      -6.217627     -1.188034      6.455945
  H      -5.132933     -0.890107      7.851976
  H      -6.971561      4.769354      8.976988
  H      -9.614647      6.433175      5.631849
  H     -10.372553      5.591983      3.396523
  H      -9.677815      3.334856      2.616624
  H      -8.300208      1.876108      4.049758
  N      -4.059568      2.514185      4.644058
  H      -4.666119      1.924049      4.062866
  H      -4.482169      3.419433      4.836609
98
Coordinates from ORCA-job orca E -6652.415551988888
  N      -2.373950      3.399733      6.520484
  Mo     -2.427216      1.750869      5.407674
  N      -3.037350      0.111915      6.324484
  C      -2.305620     -0.578500      7.387355
  C      -1.496561      0.410028      8.201926
  N      -0.804538      1.348842      7.302584
  C      -0.526456      2.664936      7.917272
  C      -1.049949      3.784773      6.997958
  C       0.362460      0.768027      6.620175
  C       0.647767      1.569733      5.366065
  N      -0.573386      1.733325      4.564036
  H      -0.369209      3.932311      6.148950
  H      -1.079943      4.739439      7.550269
  H       0.548855      2.778863      8.133492
  H      -1.065499      2.713297      8.873060
  H       1.410457      1.032248      4.777657
  H       1.101849      2.546744      5.625968
  H       0.111727     -0.264311      6.339154
  H       1.243100      0.740822      7.290592
  H      -3.000826     -1.095693      8.071147
  H      -1.665467     -1.369489      6.948856
  H      -2.186809      1.002172      8.817201
  H      -0.788653     -0.107390      8.876423
  C      -3.464106      3.954159      7.312450
  C      -3.790278      5.413620      7.012221
  O      -4.641984      5.525573      5.835637
  C      -4.115830      6.048622      4.708056
  O      -2.957948      6.382974      4.544318
  C      -5.199420      6.199217      3.664285
  N      -6.268128      6.887111      4.038299
  C      -7.248236      7.031024      3.107061
  N      -7.296717      6.498294      1.903053
  C      -6.215603      5.754849      1.521507
  C      -6.225003      5.108454      0.262710
  C      -5.138276      4.357785     -0.133419
  C      -3.997466      4.242359      0.696277
  C      -3.959684      4.855317      1.930159
  C      -5.072029      5.611292      2.375352
  C      -0.231967      1.655050      3.142932
  C      -1.194759      2.311675      2.164769
  O      -2.171621      1.461747      1.519786
  C      -3.075682      0.846190      2.337510
  O      -2.756228      0.545872      3.522256
  C      -4.392790      0.623988      1.789845
  N      -5.332487      0.307251      2.726083
  C      -6.610346      0.257095      2.336243
  N      -7.111838      0.508072      1.128246
  C      -6.187448      0.755912      0.143678
  C      -6.654964      0.977053     -1.172613
  C      -5.767802      1.151734     -2.220993
  C      -4.382268      1.110183     -1.981821
  C      -3.895053      0.931166     -0.693477
  C      -4.774731      0.779821      0.402718
  C      -4.201520     -0.653013      5.871352
  C      -5.387516     -0.576292      6.825458
  O      -5.840657      0.797447      6.959572
  C      -6.983632      1.124797      6.331875
  O      -7.658552      0.360863      5.662166
  C      -7.347533      2.573101      6.566896
  N      -6.925159      3.108064      7.706145
  C      -7.319462      4.378792      7.974022
  N      -8.080975      5.155681      7.229736
  C      -8.506254      4.630684      6.044238
  C      -9.315636      5.428869      5.200481
  C      -9.734772      4.939174      3.982970
  C      -9.365739      3.637852      3.567008
  C      -8.597649      2.826435      4.374704
  C      -8.152196      3.298392      5.637396
  H      -3.229583      3.890228      8.394912
  H      -4.371373      3.349895      7.173675
  H      -2.885209      6.014779      6.855632
  H      -4.393424      5.844064      7.824524
  H      -8.100430      7.642077      3.416331
  H      -7.112227      5.213463     -0.362834
  H      -5.154483      3.830358     -1.087922
  H      -3.158560      3.632693      0.361225
  H      -3.084867      4.767821      2.573631
  H      -0.053269      0.608973      2.821623
  H       0.731628      2.181938      3.008398
  H      -0.635422      2.716908      1.312903
  H      -1.722506      3.139776      2.666527
  H      -7.332114      0.002693      3.120272
  H      -7.734782      0.975964     -1.328546
  H      -6.142203      1.310324     -3.234249
  H      -3.682174      1.224227     -2.811470
  H      -2.820851      0.903753     -0.524729
  H      -4.517280     -0.306893      4.874319
  H      -3.927063     -1.720670      5.764297
  H      -6.211785     -1.195119      6.447465
  H      -5.135759     -0.888334      7.848572
  H      -6.958920      4.793522      8.921130
  H      -9.569452      6.433712      5.539558
  H     -10.339537      5.560713      3.320778
  H      -9.694996      3.270339      2.594031
  H      -8.341831      1.818976      4.057934
  N      -4.058185      2.519614      4.651120
  H      -4.669451      1.931695      4.072977
  H      -4.480070      3.423521      4.851394
98
Coordinates from ORCA-job orca E -6652.415579761720
  N      -2.361943      3.399806      6.518404
  Mo     -2.420227      1.749262      5.408961
  N      -3.035878      0.113429      6.329419
  C      -2.310341     -0.574271      7.397882
  C      -1.497115      0.414072      8.208547
  N      -0.799639      1.345906      7.306416
  C      -0.515630      2.662939      7.916371
  C      -1.036613      3.782260      6.994491
  C       0.363748      0.757437      6.624695
  C       0.654009      1.555182      5.368867
  N      -0.566789      1.728224      4.568416
  H      -0.355687      3.925699      6.144899
  H      -1.063333      4.738220      7.544712
  H       0.560571      2.773766      8.129822
  H      -1.051931      2.716147      8.873438
  H       1.411122      1.009755      4.780466
  H       1.117306      2.528775      5.626098
  H       0.106553     -0.273781      6.345263
  H       1.244674      0.725579      7.294589
  H      -3.009787     -1.083561      8.083415
  H      -1.673834     -1.371747      6.965629
  H      -2.185061      1.012323      8.820464
  H      -0.792717     -0.104141      8.886175
  C      -3.450628      3.958188      7.309669
  C      -3.772492      5.419054      7.010845
  O      -4.627530      5.535632      5.836729
  C      -4.107665      6.065756      4.709679
  O      -2.950880      6.401182      4.540379
  C      -5.197506      6.221623      3.672804
  N      -6.256834      6.920605      4.052700
  C      -7.245145      7.065381      3.130246
  N      -7.308582      6.527571      1.929339
  C      -6.236539      5.774515      1.541337
  C      -6.262715      5.121708      0.285945
  C      -5.185792      4.360075     -0.115969
  C      -4.038356      4.240115      0.703891
  C      -3.984543      4.858746      1.934381
  C      -5.086564      5.626089      2.385780
  C      -0.227152      1.655762      3.146373
  C      -1.193479      2.313806      2.172171
  O      -2.167406      1.463052      1.523748
  C      -3.068496      0.841361      2.340267
  O      -2.748088      0.541505      3.524661
  C      -4.384330      0.613822      1.792231
  N      -5.323470      0.294723      2.728296
  C      -6.601180      0.243522      2.338079
  N      -7.103172      0.496062      1.130608
  C      -6.178963      0.746483      0.146491
  C      -6.646432      0.970278     -1.169371
  C      -5.759435      1.148826     -2.217183
  C      -4.373799      1.108248     -1.977971
  C      -3.886650      0.925770     -0.690144
  C      -4.766378      0.770872      0.405506
  C      -4.195145     -0.655007      5.869297
  C      -5.390027     -0.577270      6.812118
  O      -5.843944      0.797037      6.936727
  C      -6.994419      1.118206      6.320154
  O      -7.677241      0.349495      5.663907
  C      -7.358413      2.567026      6.553179
  N      -6.934423      3.104375      7.690690
  C      -7.326812      4.376524      7.955160
  N      -8.082826      5.154473      7.206676
  C      -8.508467      4.627200      6.022317
  C      -9.309966      5.427218      5.172963
  C      -9.730395      4.934784      3.957008
  C      -9.373277      3.627273      3.549892
  C      -8.612988      2.813938      4.363090
  C      -8.162729      3.290620      5.622295
  H      -3.217783      3.891663      8.392385
  H      -4.360250      3.357538      7.169915
  H      -2.865870      6.017338      6.852325
  H      -4.372449      5.850839      7.824931
  H      -8.091261      7.682325      3.445209
  H      -7.154819      5.231238     -0.331871
  H      -5.214256      3.828321     -1.067850
  H      -3.207652      3.621575      0.364922
  H      -3.103913      4.767523      2.569280
  H      -0.046616      0.610887      2.821994
  H       0.735055      2.185334      3.012369
  H      -0.636277      2.725067      1.321908
  H      -1.723855      3.137910      2.677854
  H      -7.322605     -0.012730      3.121804
  H      -7.726114      0.968115     -1.325507
  H      -6.133832      1.309903     -3.230037
  H      -3.673754      1.225362     -2.807214
  H      -2.812330      0.899057     -0.521196
  H      -4.503112     -0.313467      4.868218
  H      -3.918483     -1.722806      5.768543
  H      -6.210487     -1.197326      6.427952
  H      -5.147391     -0.887475      7.838063
  H      -6.967041      4.792682      8.901979
  H      -9.557847      6.435012      5.507465
  H     -10.327029      5.558738      3.289780
  H      -9.705686      3.255993      2.579405
  H      -8.365809      1.802153      4.053604
  N      -4.043720      2.523940      4.643015
  H      -4.661811      1.938292      4.070507
  H      -4.462534      3.427505      4.849218
98
Coordinates from ORCA-job orca E -6652.415612935111
  N      -2.362266      3.398635      6.522351
  Mo     -2.420607      1.750438      5.409340
  N      -3.036446      0.113875      6.329200
  C      -2.312242     -0.574058      7.398019
  C      -1.497049      0.413456      8.207650
  N      -0.798805      1.344642      7.305650
  C      -0.512906      2.660908      7.915936
  C      -1.036578      3.781373      6.996993
  C       0.362978      0.754917      6.622668
  C       0.652965      1.551196      5.365869
  N      -0.568491      1.726995      4.567475
  H      -0.357217      3.926599      6.146489
  H      -1.063130      4.736203      7.549220
  H       0.564212      2.771451      8.125007
  H      -1.045013      2.713289      8.875380
  H       1.407386      1.003015      4.776561
  H       1.119122      2.523941      5.621140
  H       0.103931     -0.276037      6.343744
  H       1.244824      0.721822      7.291229
  H      -3.012159     -1.081652      8.084435
  H      -1.677273     -1.373103      6.966281
  H      -2.184018      1.012459      8.819987
  H      -0.793222     -0.105865      8.884982
  C      -3.451253      3.958583      7.312559
  C      -3.775067      5.417905      7.009316
  O      -4.627329      5.527162      5.832400
  C      -4.110563      6.067740      4.709192
  O      -2.957221      6.416808      4.544525
  C      -5.198766      6.213490      3.669255
  N      -6.264647      6.904849      4.045100
  C      -7.250680      7.041102      3.118979
  N      -7.306359      6.500864      1.918743
  C      -6.226547      5.757162      1.534567
  C      -6.241969      5.104948      0.278614
  C      -5.155001      4.356741     -0.121220
  C      -4.008360      4.249593      0.701806
  C      -3.965657      4.866360      1.933658
  C      -5.078089      5.619656      2.382751
  C      -0.230438      1.655241      3.144988
  C      -1.194633      2.319270      2.173212
  O      -2.176163      1.476864      1.525661
  C      -3.074929      0.851296      2.341215
  O      -2.753444      0.547053      3.524005
  C      -4.391172      0.624705      1.793377
  N      -5.330731      0.307488      2.729814
  C      -6.608277      0.256887      2.339094
  N      -7.109858      0.507064      1.130987
  C      -6.185059      0.754139      0.146595
  C      -6.651652      0.972975     -1.170452
  C      -5.764084      1.148265     -2.218282
  C      -4.378545      1.108585     -1.978138
  C      -3.892259      0.930237     -0.689473
  C      -4.772660      0.778956      0.406219
  C      -4.194596     -0.654591      5.866831
  C      -5.391081     -0.576629      6.807422
  O      -5.842237      0.798261      6.932850
  C      -6.997745      1.118991      6.326044
  O      -7.688500      0.349392      5.679237
  C      -7.358015      2.569050      6.557453
  N      -6.929106      3.108315      7.692161
  C      -7.320496      4.380939      7.955790
  N      -8.081373      5.156654      7.209865
  C      -8.511683      4.627217      6.028105
  C      -9.319829      5.423935      5.182008
  C      -9.745168      4.928875      3.968865
  C      -9.384871      3.622614      3.560339
  C      -8.618219      2.812362      4.370556
  C      -8.165116      3.291016      5.628001
  H      -3.216815      3.895915      8.395088
  H      -4.360498      3.356492      7.175963
  H      -2.869266      6.017361      6.850610
  H      -4.377458      5.851317      7.820745
  H      -8.102330      7.652208      3.430170
  H      -7.133285      5.205593     -0.341818
  H      -5.174017      3.826986     -1.074421
  H      -3.168374      3.643137      0.363896
  H      -3.085048      4.785354      2.570073
  H      -0.053946      0.610362      2.818879
  H       0.733277      2.182098      3.011013
  H      -0.635449      2.726251      1.322069
  H      -1.717534      3.147739      2.679607
  H      -7.330108      0.003019      3.123135
  H      -7.731246      0.969823     -1.327532
  H      -6.137947      1.305595     -3.231906
  H      -3.677964      1.222750     -2.807326
  H      -2.818164      0.903984     -0.519832
  H      -4.500619     -0.312325      4.865472
  H      -3.918151     -1.722454      5.766372
  H      -6.211917     -1.194726      6.420856
  H      -5.150242     -0.889219      7.833164
  H      -6.957929      4.798656      8.900817
  H      -9.569631      6.430987      5.517307
  H     -10.347505      5.550443      3.304565
  H      -9.719515      3.249926      2.591185
  H      -8.368344      1.801437      4.060443
  N      -4.040722      2.530722      4.641338
  H      -4.661820      1.951580      4.065639
  H      -4.455325      3.434109      4.857625
98
Coordinates from ORCA-job orca E -6652.415648774437
  N      -2.364187      3.396291      6.526807
  Mo     -2.420899      1.750710      5.409768
  N      -3.035437      0.112711      6.328475
  C      -2.313299     -0.574912      7.398849
  C      -1.496479      0.411816      8.207832
  N      -0.798338      1.343427      7.306324
  C      -0.512029      2.659012      7.917282
  C      -1.038723      3.780604      7.001086
  C       0.362684      0.753651      6.622326
  C       0.652601      1.549337      5.364918
  N      -0.569065      1.727030      4.567047
  H      -0.360568      3.928440      6.150115
  H      -1.066491      4.734041      7.555678
  H       0.565749      2.770255      8.122782
  H      -1.040721      2.710043      8.878652
  H       1.405229      0.999331      4.775068
  H       1.120542      2.521420      5.619172
  H       0.102986     -0.277280      6.343751
  H       1.245217      0.720068      7.289953
  H      -3.014313     -1.080149      8.086016
  H      -1.679957     -1.375943      6.968332
  H      -2.182526      1.010560      8.821518
  H      -0.792582     -0.108551      8.884250
  C      -3.454687      3.957880      7.314173
  C      -3.780126      5.415176      7.005459
  O      -4.628666      5.516614      5.824926
  C      -4.114402      6.068970      4.706417
  O      -2.964358      6.430351      4.546638
  C      -5.202049      6.209848      3.665281
  N      -6.269322      6.900404      4.038932
  C      -7.253428      7.035259      3.110587
  N      -7.306612      6.493761      1.910913
  C      -6.224611      5.752251      1.528592
  C      -6.235242      5.101702      0.271795
  C      -5.144195      4.359403     -0.127539
  C      -3.998179      4.256487      0.697051
  C      -3.960525      4.870681      1.930397
  C      -5.077589      5.617209      2.378927
  C      -0.231433      1.654407      3.144455
  C      -1.191785      2.324511      2.173766
  O      -2.183603      1.492325      1.528836
  C      -3.077826      0.859931      2.343074
  O      -2.754630      0.551161      3.523856
  C      -4.394221      0.630780      1.795026
  N      -5.332432      0.309347      2.731269
  C      -6.609794      0.254038      2.340557
  N      -7.112214      0.501532      1.132312
  C      -6.188146      0.750823      0.147684
  C      -6.655075      0.964398     -1.170090
  C      -5.767859      1.141838     -2.217798
  C      -4.382230      1.109200     -1.977084
  C      -3.895729      0.935716     -0.687862
  C      -4.775986      0.782505      0.407781
  C      -4.191246     -0.657487      5.862932
  C      -5.391554     -0.577843      6.798423
  O      -5.838801      0.798609      6.922547
  C      -7.004451      1.118016      6.334774
  O      -7.708512      0.347402      5.703530
  C      -7.358560      2.569832      6.564334
  N      -6.929873      3.107954      7.699665
  C      -7.319811      4.381307      7.962713
  N      -8.079991      5.157574      7.216693
  C      -8.509941      4.628880      6.034294
  C      -9.318836      5.425188      5.188648
  C      -9.743414      4.930466      3.975132
  C      -9.379321      3.626024      3.564194
  C      -8.611702      2.816219      4.373906
  C      -8.162299      3.293389      5.633284
  H      -3.220148      3.899599      8.396847
  H      -4.362950      3.353789      7.179531
  H      -2.875033      6.015675      6.846740
  H      -4.385499      5.850698      7.813530
  H      -8.105544      7.646702      3.419379
  H      -7.125848      5.199822     -0.350032
  H      -5.158931      3.831702     -1.081885
  H      -3.154077      3.655954      0.358835
  H      -3.080218      4.792548      2.567753
  H      -0.058732      0.609470      2.816842
  H       0.733996      2.178294      3.011132
  H      -0.630278      2.723847      1.320369
  H      -1.704138      3.159858      2.679698
  H      -7.331035     -0.002173      3.124467
  H      -7.734612      0.955772     -1.327913
  H      -6.142129      1.295092     -3.231894
  H      -3.681749      1.224723     -2.806160
  H      -2.821704      0.914410     -0.517900
  H      -4.494149     -0.316126      4.860265
  H      -3.913649     -1.725184      5.765017
  H      -6.212852     -1.192798      6.407888
  H      -5.155776     -0.892821      7.824779
  H      -6.958238      4.798342      8.908428
  H      -9.570242      6.431571      5.524897
  H     -10.347289      5.551595      3.311821
  H      -9.711295      3.254657      2.593645
  H      -8.358916      1.806362      4.062363
  N      -4.038607      2.534494      4.638910
  H      -4.662150      1.959516      4.061939
  H      -4.451674      3.436670      4.864713
98
Coordinates from ORCA-job orca E -6652.415664120751
  N      -2.364087      3.395659      6.527522
  Mo     -2.420396      1.749531      5.410744
  N      -3.035474      0.111580      6.329513
  C      -2.316184     -0.574193      7.402936
  C      -1.498782      0.413245      8.210574
  N      -0.799635      1.343031      7.308023
  C      -0.511943      2.658834      7.918005
  C      -1.038847      3.780416      7.001900
  C       0.360653      0.750930      6.624883
  C       0.652717      1.545020      5.366822
  N      -0.568576      1.726186      4.568856
  H      -0.360642      3.928361      6.150857
  H      -1.066858      4.733685      7.556755
  H       0.566120      2.769642      8.122138
  H      -1.039500      2.710604      8.879963
  H       1.403294      0.991786      4.777281
  H       1.123590      2.516001      5.620104
  H       0.099462     -0.279822      6.347099
  H       1.242977      0.716483      7.292775
  H      -3.019019     -1.076223      8.090628
  H      -1.683824     -1.377620      6.975330
  H      -2.184339      1.013396      8.823424
  H      -0.795511     -0.106776      8.887961
  C      -3.455403      3.959867      7.311990
  C      -3.779957      5.416581      6.999465
  O      -4.627820      5.515188      5.818012
  C      -4.115952      6.073599      4.701287
  O      -2.968084      6.442428      4.543597
  C      -5.204210      6.211827      3.660184
  N      -6.272820      6.900188      4.034003
  C      -7.257200      7.033258      3.105584
  N      -7.309543      6.491134      1.906090
  C      -6.225970      5.751897      1.523588
  C      -6.234843      5.101523      0.266717
  C      -5.141421      4.362839     -0.133107
  C      -3.995138      4.262774      0.691366
  C      -3.959526      4.876075      1.925201
  C      -5.078644      5.619444      2.373841
  C      -0.231444      1.654898      3.146161
  C      -1.192347      2.325997      2.176560
  O      -2.185925      1.495691      1.531914
  C      -3.077620      0.858892      2.345377
  O      -2.753011      0.548189      3.525211
  C      -4.394411      0.629263      1.797955
  N      -5.331604      0.307452      2.734867
  C      -6.609651      0.254217      2.345858
  N      -7.113298      0.503432      1.138484
  C      -6.190241      0.752447      0.152816
  C      -6.658567      0.968156     -1.164145
  C      -5.772233      1.146988     -2.212398
  C      -4.386326      1.113666     -1.973136
  C      -3.898514      0.937951     -0.684737
  C      -4.777686      0.782876      0.411423
  C      -4.188077     -0.661649      5.860718
  C      -5.391801     -0.582774      6.791696
  O      -5.837390      0.794346      6.914985
  C      -7.008217      1.113313      6.337642
  O      -7.719020      0.343203      5.713342
  C      -7.357870      2.565951      6.566536
  N      -6.928868      3.102954      7.702178
  C      -7.316790      4.377234      7.964716
  N      -8.076454      5.154149      7.218818
  C      -8.506557      4.626073      6.036032
  C      -9.315145      5.422549      5.190251
  C      -9.738837      4.928068      3.976219
  C      -9.373603      3.624193      3.564514
  C      -8.606636      2.814211      4.374592
  C      -8.159074      3.290824      5.634702
  H      -3.221920      3.904163      8.395052
  H      -4.363713      3.355723      7.177603
  H      -2.874619      6.016446      6.839585
  H      -4.385373      5.854525      7.806183
  H      -8.110030      7.643945      3.413995
  H      -7.125852      5.197042     -0.354944
  H      -5.154568      3.835549     -1.087751
  H      -3.149022      3.665445      0.352535
  H      -3.079642      4.799202      2.563104
  H      -0.058438      0.610214      2.817834
  H       0.733775      2.179329      3.012971
  H      -0.631466      2.725784      1.322943
  H      -1.703542      3.161225      2.683797
  H      -7.330365     -0.001763      3.130455
  H      -7.738309      0.960507     -1.320979
  H      -6.147510      1.302046     -3.225851
  H      -3.686641      1.230527     -2.802700
  H      -2.824235      0.916399     -0.515849
  H      -4.488326     -0.321966      4.856852
  H      -3.907921     -1.728919      5.765419
  H      -6.212557     -1.195918      6.397154
  H      -5.160584     -0.899690      7.818526
  H      -6.954280      4.794074      8.910148
  H      -9.566456      6.429015      5.526352
  H     -10.343034      5.549015      3.313033
  H      -9.704107      3.253579      2.593176
  H      -8.352710      1.804595      4.062497
  N      -4.034484      2.535719      4.633837
  H      -4.660433      1.961647      4.058609
  H      -4.444424      3.439408      4.858756
98
Coordinates from ORCA-job orca E -6652.415689051682
  N      -2.365367      3.395710      6.528469
  Mo     -2.420128      1.748748      5.411702
  N      -3.036251      0.110049      6.328759
  C      -2.322896     -0.573143      7.407832
  C      -1.504491      0.414698      8.214052
  N      -0.804066      1.342773      7.310644
  C      -0.514797      2.658245      7.920686
  C      -1.040845      3.780534      7.005095
  C       0.355826      0.748243      6.628850
  C       0.652225      1.541504      5.371002
  N      -0.567596      1.728875      4.571894
  H      -0.361390      3.929508      6.155028
  H      -1.070011      4.732883      7.561376
  H       0.563425      2.768094      8.124367
  H      -1.042103      2.710426      8.882760
  H       1.400024      0.983969      4.781805
  H       1.127257      2.510468      5.624424
  H       0.092952     -0.282023      6.350995
  H       1.237311      0.712109      7.297823
  H      -3.029769     -1.069354      8.095664
  H      -1.692508     -1.380870      6.985318
  H      -2.189007      1.016313      8.826582
  H      -0.801820     -0.105305      8.892130
  C      -3.458835      3.965247      7.306306
  C      -3.778897      5.421514      6.987199
  O      -4.627219      5.516609      5.805649
  C      -4.118767      6.083255      4.691271
  O      -2.972951      6.458461      4.535166
  C      -5.208312      6.221499      3.651393
  N      -6.275136      6.912489      4.025055
  C      -7.259506      7.046751      3.096476
  N      -7.313190      6.503179      1.897561
  C      -6.231402      5.760715      1.515781
  C      -6.240860      5.108815      0.259782
  C      -5.148229      4.367916     -0.138796
  C      -4.002871      4.265536      0.686589
  C      -3.967242      4.879465      1.919999
  C      -5.084784      5.626453      2.366348
  C      -0.230104      1.659614      3.149466
  C      -1.190985      2.332745      2.180988
  O      -2.187353      1.505678      1.536364
  C      -3.073399      0.858438      2.347310
  O      -2.745830      0.542820      3.524828
  C      -4.389910      0.624125      1.799491
  N      -5.324460      0.295934      2.736383
  C      -6.602928      0.238727      2.349010
  N      -7.108822      0.488017      1.142652
  C      -6.188010      0.742076      0.156180
  C      -6.658589      0.956619     -1.160227
  C      -5.773606      1.140587     -2.208809
  C      -4.387335      1.113722     -1.970629
  C      -3.897596      0.939138     -0.682817
  C      -4.775200      0.778496      0.413694
  C      -4.182174     -0.669138      5.852433
  C      -5.393732     -0.592739      6.773113
  O      -5.835732      0.785817      6.895714
  C      -7.017882      1.104133      6.342367
  O      -7.742821      0.335395      5.732789
  C      -7.360276      2.557430      6.575408
  N      -6.930954      3.088425      7.713644
  C      -7.313232      4.364392      7.978453
  N      -8.068513      5.146486      7.233633
  C      -8.498535      4.623772      6.048169
  C      -9.301987      5.425386      5.202405
  C      -9.723440      4.935663      3.985497
  C      -9.361128      3.631984      3.570583
  C      -8.599926      2.817057      4.381058
  C      -8.155257      3.288702      5.643788
  H      -3.229169      3.913151      8.390358
  H      -4.367561      3.362112      7.170107
  H      -2.871913      6.017814      6.823274
  H      -4.381710      5.865854      7.792393
  H      -8.110544      7.660527      3.404020
  H      -7.131475      5.204861     -0.362393
  H      -5.161841      3.839808     -1.092990
  H      -3.157724      3.666352      0.348617
  H      -3.089384      4.799429      2.560192
  H      -0.056292      0.615417      2.819799
  H       0.734979      2.184831      3.017438
  H      -0.630954      2.733179      1.327172
  H      -1.700007      3.167936      2.690505
  H      -7.322131     -0.021091      3.133918
  H      -7.738447      0.943985     -1.316610
  H      -6.150416      1.294643     -3.221860
  H      -3.688817      1.234868     -2.800575
  H      -2.822993      0.922515     -0.514783
  H      -4.476523     -0.332384      4.846078
  H      -3.896348     -1.735301      5.761997
  H      -6.213096     -1.201263      6.368459
  H      -5.173661     -0.915097      7.800785
  H      -6.949143      4.777491      8.924886
  H      -9.549798      6.432337      5.539655
  H     -10.324522      5.559952      3.322628
  H      -9.689353      3.265868      2.596772
  H      -8.347610      1.807626      4.066387
  N      -4.028309      2.537212      4.623341
  H      -4.657303      1.962874      4.051846
  H      -4.435337      3.442640      4.846006
98
Coordinates from ORCA-job orca E -6652.415699239821
  N      -2.366028      3.394600      6.529672
  Mo     -2.419697      1.746481      5.414654
  N      -3.033738      0.107221      6.331887
  C      -2.320749     -0.573769      7.412719
  C      -1.502976      0.415555      8.217659
  N      -0.803687      1.343233      7.312849
  C      -0.514780      2.659296      7.922070
  C      -1.041751      3.780732      7.005776
  C       0.356542      0.748659      6.631398
  C       0.652694      1.541677      5.373277
  N      -0.567199      1.728753      4.574086
  H      -0.362403      3.929718      6.155702
  H      -1.071707      4.733398      7.561444
  H       0.563367      2.769727      8.125746
  H      -1.042341      2.711860      8.883964
  H       1.400492      0.984260      4.784113
  H       1.127568      2.510633      5.626724
  H       0.094364     -0.281975      6.354204
  H       1.237904      0.713553      7.300571
  H      -3.028210     -1.068652      8.100940
  H      -1.690134     -1.382167      6.991952
  H      -2.187577      1.017277      8.829960
  H      -0.799397     -0.102988      8.895851
  C      -3.460116      3.965652      7.305248
  C      -3.778538      5.421765      6.983244
  O      -4.626037      5.516235      5.800834
  C      -4.116767      6.081844      4.685997
  O      -2.970171      6.454440      4.529176
  C      -5.206972      6.224526      3.647325
  N      -6.269974      6.920503      4.022400
  C      -7.254275      7.061013      3.094606
  N      -7.310846      6.520603      1.894531
  C      -6.233438      5.772623      1.511294
  C      -6.247125      5.122866      0.254271
  C      -5.159994      4.374293     -0.144873
  C      -4.015776      4.261947      0.680733
  C      -3.975643      4.874632      1.914707
  C      -5.087619      5.629663      2.361578
  C      -0.230417      1.659070      3.151528
  C      -1.192297      2.331455      2.183542
  O      -2.189174      1.503913      1.540317
  C      -3.072874      0.854122      2.351756
  O      -2.743116      0.537025      3.528134
  C      -4.390509      0.620991      1.805960
  N      -5.323753      0.291955      2.743931
  C      -6.603224      0.238463      2.359359
  N      -7.111132      0.492815      1.154965
  C      -6.192001      0.748363      0.167337
  C      -6.665198      0.970377     -1.146763
  C      -5.782314      1.157239     -2.196640
  C      -4.395635      1.126695     -1.961911
  C      -3.903198      0.945439     -0.676029
  C      -4.778597      0.781035      0.421697
  C      -4.177763     -0.674649      5.855554
  C      -5.390855     -0.598246      6.773973
  O      -5.834013      0.780400      6.892507
  C      -7.019540      1.095436      6.344941
  O      -7.747535      0.324187      5.742298
  C      -7.360117      2.549914      6.573240
  N      -6.934258      3.082658      7.711990
  C      -7.315366      4.359998      7.972257
  N      -8.065994      5.141779      7.222522
  C      -8.492585      4.617060      6.036683
  C      -9.290647      5.418233      5.185448
  C      -9.708066      4.926182      3.968062
  C      -9.347127      3.620561      3.558010
  C      -8.591065      2.806140      4.373849
  C      -8.150644      3.280279      5.637110
  H      -3.232260      3.914811      8.389725
  H      -4.368787      3.362776      7.167898
  H      -2.870700      6.016607      6.818961
  H      -4.381140      5.868398      7.787363
  H      -8.102485      7.677700      3.403955
  H      -7.136820      5.225936     -0.368088
  H      -5.177491      3.847241     -1.099600
  H      -3.175648      3.655880      0.342591
  H      -3.099141      4.786662      2.555780
  H      -0.056046      0.614979      2.821907
  H       0.734323      2.184686      3.018799
  H      -0.633342      2.731506      1.328880
  H      -1.700885      3.166726      2.693492
  H      -7.321389     -0.021956      3.145016
  H      -7.745344      0.961783     -1.300364
  H      -6.161239      1.317041     -3.208007
  H      -3.698914      1.250695     -2.792936
  H      -2.828301      0.926658     -0.510430
  H      -4.471199     -0.340315      4.848072
  H      -3.889766     -1.740425      5.768153
  H      -6.209054     -1.207807      6.368477
  H      -5.173244     -0.918875      7.802772
  H      -6.954082      4.774597      8.919096
  H      -9.537330      6.426841      5.518531
  H     -10.304995      5.549915      3.300936
  H      -9.672418      3.252741      2.583875
  H      -8.340085      1.795265      4.062725
  N      -4.027998      2.533308      4.624863
  H      -4.655823      1.956364      4.054632
  H      -4.435994      3.439692      4.842411
98
Coordinates from ORCA-job orca E -6652.415713693983
  N      -2.366283      3.394901      6.529894
  Mo     -2.418771      1.745604      5.415969
  N      -3.032467      0.105501      6.331654
  C      -2.319962     -0.574667      7.413460
  C      -1.503331      0.415464      8.218565
  N      -0.804618      1.343588      7.313575
  C      -0.516292      2.659655      7.923784
  C      -1.042737      3.781242      7.007669
  C       0.356531      0.749591      6.632940
  C       0.653212      1.543347      5.375478
  N      -0.566324      1.730178      4.575935
  H      -0.362182      3.931560      6.158727
  H      -1.074038      4.733516      7.563937
  H       0.561453      2.769939      8.129320
  H      -1.045775      2.711492      8.884664
  H       1.401849      0.986706      4.786635
  H       1.127240      2.512441      5.629976
  H       0.095189     -0.281017      6.354944
  H       1.237091      0.714845      7.303177
  H      -3.028144     -1.069353      8.100998
  H      -1.688630     -1.382975      6.993645
  H      -2.188473      1.016748      8.830635
  H      -0.799222     -0.102258      8.896843
  C      -3.461447      3.965456      7.304016
  C      -3.778963      5.422426      6.983841
  O      -4.627450      5.519737      5.802639
  C      -4.117307      6.082757      4.686969
  O      -2.968884      6.449422      4.528211
  C      -5.207285      6.229772      3.649040
  N      -6.268029      6.928496      4.024960
  C      -7.252378      7.072578      3.097775
  N      -7.311037      6.533082      1.897327
  C      -6.236378      5.781495      1.513584
  C      -6.253202      5.131345      0.256781
  C      -5.169376      4.377929     -0.142372
  C      -4.025233      4.261033      0.682678
  C      -3.982073      4.874262      1.916211
  C      -5.090509      5.634476      2.363145
  C      -0.230098      1.659713      3.153153
  C      -1.192977      2.331184      2.185025
  O      -2.187587      1.501482      1.540998
  C      -3.071007      0.850770      2.352518
  O      -2.739347      0.531326      3.527862
  C      -4.388952      0.618351      1.807414
  N      -5.321003      0.286004      2.745510
  C      -6.600778      0.231881      2.362199
  N      -7.110214      0.488075      1.158875
  C      -6.192480      0.746910      0.170849
  C      -6.667615      0.970081     -1.142356
  C      -5.786136      1.158822     -2.193180
  C      -4.399234      1.129410     -1.960041
  C      -3.904968      0.947372     -0.674910
  C      -4.778725      0.780928      0.423736
  C      -4.176006     -0.676787      5.854856
  C      -5.390204     -0.601058      6.771870
  O      -5.834346      0.777515      6.889103
  C      -7.021440      1.091663      6.344694
  O      -7.751006      0.319964      5.744644
  C      -7.358820      2.547473      6.570010
  N      -6.931058      3.081806      7.707258
  C      -7.308097      4.361131      7.964120
  N      -8.055256      5.143743      7.211806
  C      -8.484334      4.617047      6.027789
  C      -9.279157      5.418680      5.173948
  C      -9.699801      4.923581      3.958850
  C      -9.345866      3.614383      3.553958
  C      -8.592538      2.799864      4.372267
  C      -8.148405      3.277418      5.632822
  H      -3.235912      3.912993      8.388871
  H      -4.370011      3.363257      7.163482
  H      -2.870601      6.016513      6.819892
  H      -4.380418      5.868660      7.789051
  H      -8.098821      7.691310      3.407927
  H      -7.142551      5.237712     -0.365525
  H      -5.189657      3.850465     -1.096825
  H      -3.187998      3.650997      0.344539
  H      -3.105823      4.783331      2.557131
  H      -0.055874      0.615261      2.824680
  H       0.734766      2.184895      3.019595
  H      -0.634355      2.733512      1.331284
  H      -1.704192      3.164423      2.695617
  H      -7.317571     -0.031889      3.147934
  H      -7.747951      0.959990     -1.294749
  H      -6.166379      1.319001     -3.203990
  H      -3.703746      1.255014     -2.791867
  H      -2.829828      0.929524     -0.510492
  H      -4.468187     -0.343133      4.846853
  H      -3.887429     -1.742609      5.768771
  H      -6.207435     -1.211054      6.365059
  H      -5.174497     -0.921624      7.801039
  H      -6.945467      4.776966      8.909918
  H      -9.521164      6.429736      5.502959
  H     -10.294131      5.547371      3.289445
  H      -9.674534      3.244071      2.581902
  H      -8.347400      1.786399      4.064941
  N      -4.025315      2.532750      4.623353
  H      -4.653539      1.953719      4.055784
  H      -4.431629      3.441398      4.833943
98
Coordinates from ORCA-job orca E -6652.415728913895
  N      -2.368782      3.395853      6.528489
  Mo     -2.419434      1.744288      5.417735
  N      -3.030768      0.102371      6.331413
  C      -2.318782     -0.575654      7.414976
  C      -1.504393      0.416680      8.219423
  N      -0.807306      1.345319      7.313275
  C      -0.519566      2.661749      7.923583
  C      -1.045551      3.782652      7.006621
  C       0.355190      0.752071      6.633623
  C       0.651850      1.546394      5.376575
  N      -0.567346      1.732462      4.576716
  H      -0.364261      3.933502      6.158306
  H      -1.077813      4.734950      7.562796
  H       0.557899      2.771812      8.130414
  H      -1.050496      2.713763      8.883660
  H       1.401475      0.990917      4.787841
  H       1.124823      2.515853      5.631856
  H       0.094723     -0.278680      6.355372
  H       1.234926      0.718229      7.304901
  H      -3.027608     -1.070153      8.101949
  H      -1.685953     -1.383666      6.996928
  H      -2.190605      1.017493      8.830724
  H      -0.798994     -0.098722      8.898046
  C      -3.464308      3.967652      7.300965
  C      -3.779896      5.424874      6.979089
  O      -4.628786      5.522674      5.798470
  C      -4.117738      6.082378      4.681508
  O      -2.968071      6.444618      4.521229
  C      -5.206904      6.232218      3.643518
  N      -6.265538      6.934899      4.018042
  C      -7.248068      7.082550      3.089464
  N      -7.305929      6.545332      1.887942
  C      -6.233905      5.789184      1.505954
  C      -6.251054      5.139880      0.248620
  C      -5.170769      4.379867     -0.147617
  C      -4.029563      4.255597      0.680455
  C      -3.985726      4.868954      1.913837
  C      -5.090705      5.635877      2.357972
  C      -0.231331      1.662224      3.154026
  C      -1.195583      2.333061      2.186462
  O      -2.186992      1.500773      1.541083
  C      -3.069961      0.848401      2.352013
  O      -2.736037      0.523987      3.525472
  C      -4.388262      0.618237      1.807426
  N      -5.320316      0.284562      2.745209
  C      -6.600041      0.231066      2.361905
  N      -7.109901      0.489908      1.159286
  C      -6.192247      0.749737      0.171448
  C      -6.667482      0.974310     -1.141476
  C      -5.786096      1.161685     -2.192656
  C      -4.399199      1.129751     -1.960029
  C      -3.904814      0.946908     -0.675059
  C      -4.778431      0.782190      0.423954
  C      -4.174148     -0.680877      5.855942
  C      -5.388444     -0.605256      6.772663
  O      -5.833235      0.773170      6.888673
  C      -7.021596      1.085768      6.346591
  O      -7.751777      0.312867      5.749050
  C      -7.361150      2.540713      6.576151
  N      -6.935441      3.072110      7.715512
  C      -7.311648      4.351327      7.974217
  N      -8.054111      5.137155      7.220681
  C      -8.481086      4.613542      6.034580
  C      -9.270179      5.418859      5.178962
  C      -9.688998      4.926170      3.962269
  C      -9.340002      3.615428      3.557804
  C      -8.592017      2.797492      4.377684
  C      -8.148498      3.273258      5.639117
  H      -3.240351      3.915873      8.386185
  H      -4.372883      3.365856      7.159221
  H      -2.870316      6.016875      6.814063
  H      -4.379868      5.873287      7.784185
  H      -8.093475      7.703264      3.398701
  H      -7.137766      5.251699     -0.376490
  H      -5.191812      3.852977     -1.102378
  H      -3.195684      3.639537      0.344988
  H      -3.111509      4.773450      2.556896
  H      -0.056982      0.617878      2.825338
  H       0.733411      2.187553      3.020094
  H      -0.637757      2.738479      1.333722
  H      -1.709493      3.163861      2.698288
  H      -7.316589     -0.034335      3.147380
  H      -7.747859      0.965555     -1.293473
  H      -6.166431      1.322421     -3.203346
  H      -3.703868      1.253965     -2.792203
  H      -2.829643      0.927409     -0.510763
  H      -4.466269     -0.348860      4.847459
  H      -3.884915     -1.746709      5.771631
  H      -6.204980     -1.215971      6.365364
  H      -5.173976     -0.925659      7.802127
  H      -6.951331      4.764431      8.922092
  H      -9.509944      6.430470      5.507820
  H     -10.278597      5.552785      3.291295
  H      -9.668401      3.246939      2.584967
  H      -8.351013      1.783144      4.070262
  N      -4.027481      2.527730      4.625227
  H      -4.653615      1.943719      4.060011
  H      -4.437186      3.435817      4.831108
98
Coordinates from ORCA-job orca E -6652.415741070721
  N      -2.371046      3.396178      6.528046
  Mo     -2.419072      1.743937      5.418223
  N      -3.028730      0.100728      6.330450
  C      -2.316927     -0.575975      7.415030
  C      -1.504405      0.417918      8.219420
  N      -0.808076      1.347221      7.313151
  C      -0.521497      2.663767      7.923827
  C      -1.048445      3.784233      7.006978
  C       0.355624      0.754916      6.634275
  C       0.651652      1.549073      5.377000
  N      -0.567599      1.732685      4.576770
  H      -0.366814      3.936633      6.159250
  H      -1.082268      4.736152      7.563733
  H       0.555905      2.774421      8.130658
  H      -1.052435      2.715173      8.883915
  H       1.402722      0.995017      4.788875
  H       1.122721      2.519446      5.632201
  H       0.096045     -0.276098      6.356092
  H       1.234894      0.722094      7.306126
  H      -3.025765     -1.071008      8.101594
  H      -1.682680     -1.383396      6.998021
  H      -2.191913      1.018125      8.829876
  H      -0.798601     -0.096050      8.898667
  C      -3.467794      3.966415      7.300000
  C      -3.784575      5.423549      6.979280
  O      -4.631817      5.521721      5.797657
  C      -4.119241      6.082131      4.682054
  O      -2.968928      6.443000      4.523010
  C      -5.206800      6.234484      3.642927
  N      -6.264517      6.939199      4.016366
  C      -7.245618      7.088819      3.086699
  N      -7.303297      6.551702      1.885125
  C      -6.232192      5.793725      1.504214
  C      -6.249067      5.144776      0.246659
  C      -5.169672      4.383026     -0.148535
  C      -4.029452      4.256909      0.680683
  C      -3.985896      4.870091      1.914177
  C      -5.090194      5.638303      2.357452
  C      -0.232160      1.659280      3.153991
  C      -1.195053      2.331482      2.186033
  O      -2.188432      1.501217      1.541175
  C      -3.070493      0.847611      2.352146
  O      -2.734980      0.519475      3.524037
  C      -4.389385      0.618754      1.808390
  N      -5.320715      0.283161      2.746374
  C      -6.600567      0.229092      2.363701
  N      -7.111504      0.489251      1.161813
  C      -6.194440      0.750323      0.173646
  C      -6.670441      0.974766     -1.138997
  C      -5.789865      1.161993     -2.190856
  C      -4.402808      1.130221     -1.959137
  C      -3.907658      0.947867     -0.674391
  C      -4.780535      0.783249      0.425258
  C      -4.171953     -0.682479      5.854790
  C      -5.386998     -0.607238      6.770496
  O      -5.832409      0.770922      6.886385
  C      -7.023851      1.082009      6.350121
  O      -7.756945      0.308129      5.757480
  C      -7.362529      2.537401      6.578997
  N      -6.936761      3.068868      7.718265
  C      -7.310899      4.349028      7.975429
  N      -8.049036      5.136414      7.219340
  C      -8.476008      4.612605      6.033330
  C      -9.260761      5.419369      5.175169
  C      -9.680474      4.925725      3.959193
  C      -9.337041      3.612479      3.558072
  C      -8.592900      2.793296      4.380248
  C      -8.147990      3.270366      5.640725
  H      -3.244757      3.914089      8.385380
  H      -4.375650      3.363791      7.157243
  H      -2.875197      6.016443      6.816378
  H      -4.386212      5.870377      7.784000
  H      -8.090527      7.710638      3.395105
  H      -7.134748      5.258486     -0.379561
  H      -5.190531      3.856424     -1.103421
  H      -3.196092      3.639597      0.346201
  H      -3.111695      4.773988      2.557239
  H      -0.061049      0.614069      2.826597
  H       0.733853      2.181842      3.018915
  H      -0.635915      2.734685      1.333057
  H      -1.706824      3.164140      2.697025
  H      -7.316377     -0.038132      3.149224
  H      -7.750915      0.965611     -1.290284
  H      -6.170910      1.322421     -3.201323
  H      -3.708020      1.254102     -2.791812
  H      -2.832421      0.928542     -0.510673
  H      -4.463337     -0.350320      4.845999
  H      -3.882868     -1.748336      5.770600
  H      -6.202770     -1.218417      6.362335
  H      -5.173292     -0.928122      7.800032
  H      -6.952500      4.761636      8.924248
  H      -9.497323      6.432443      5.501812
  H     -10.266406      5.553552      3.286150
  H      -9.666677      3.243092      2.586002
  H      -8.356498      1.777112      4.075412
  N      -4.025372      2.527790      4.622976
  H      -4.650800      1.943608      4.057299
  H      -4.436154      3.435182      4.830075
98
Coordinates from ORCA-job orca E -6652.415754263418
  N      -2.373972      3.396777      6.525940
  Mo     -2.419152      1.742768      5.418842
  N      -3.026344      0.098176      6.330074
  C      -2.314745     -0.575832      7.416274
  C      -1.505074      0.421096      8.219823
  N      -0.809561      1.350163      7.312444
  C      -0.523667      2.667447      7.922163
  C      -1.051865      3.786665      7.004657
  C       0.355138      0.757635      6.634961
  C       0.650513      1.549995      5.376436
  N      -0.569140      1.730859      4.576083
  H      -0.370558      3.939681      6.156794
  H      -1.086869      4.738777      7.561067
  H       0.553871      2.778764      8.127841
  H      -1.053529      2.719133      8.882821
  H       1.402525      0.996181      4.789323
  H       1.120311      2.521423      5.630045
  H       0.095931     -0.273811      6.358062
  H       1.233979      0.726189      7.307309
  H      -3.023201     -1.071469      8.102769
  H      -1.678272     -1.382506      7.001166
  H      -2.194680      1.021228      8.828042
  H      -0.798993     -0.090051      8.900867
  C      -3.471217      3.964894      7.298763
  C      -3.790956      5.421378      6.978949
  O      -4.634547      5.518579      5.794646
  C      -4.120916      6.083283      4.681958
  O      -2.971657      6.449205      4.526919
  C      -5.206107      6.233542      3.639955
  N      -6.266161      6.936225      4.010977
  C      -7.245357      7.083757      3.079121
  N      -7.299405      6.546259      1.877525
  C      -6.225381      5.791366      1.498592
  C      -6.237409      5.143751      0.240298
  C      -5.154450      4.386513     -0.153685
  C      -4.015464      4.263753      0.677721
  C      -3.976708      4.875379      1.912190
  C      -5.084856      5.638678      2.354342
  C      -0.234725      1.654719      3.153062
  C      -1.196724      2.328769      2.185386
  O      -2.192592      1.501525      1.540750
  C      -3.073817      0.846366      2.351738
  O      -2.736388      0.512961      3.521580
  C      -4.393742      0.620425      1.809125
  N      -5.324374      0.283275      2.747269
  C      -6.604544      0.230529      2.365436
  N      -7.116600      0.493268      1.164548
  C      -6.200045      0.754963      0.175948
  C      -6.676666      0.980943     -1.136236
  C      -5.796738      1.168496     -2.188501
  C      -4.409436      1.135169     -1.957820
  C      -3.913677      0.951288     -0.673575
  C      -4.785987      0.786559      0.426551
  C      -4.169607     -0.685094      5.855221
  C      -5.384605     -0.608643      6.770815
  O      -5.829750      0.769427      6.886536
  C      -7.024100      1.079121      6.355575
  O      -7.759524      0.304287      5.767113
  C      -7.363065      2.534398      6.584205
  N      -6.938276      3.065733      7.723862
  C      -7.312314      4.346086      7.980338
  N      -8.047310      5.134388      7.222130
  C      -8.473177      4.610524      6.035678
  C      -9.255098      5.417941      5.175612
  C      -9.674920      4.923559      3.959962
  C      -9.334221      3.608978      3.561025
  C      -8.592518      2.789286      4.384868
  C      -8.147276      3.267226      5.644891
  H      -3.247325      3.912812      8.384015
  H      -4.378119      3.360518      7.157142
  H      -2.882674      6.017010      6.819891
  H      -4.396628      5.865068      7.782326
  H      -8.091995      7.704383      3.385240
  H      -7.122075      5.255440     -0.387713
  H      -5.171271      3.861206     -1.109348
  H      -3.178748      3.650438      0.344290
  H      -3.102652      4.782091      2.555820
  H      -0.067212      0.608690      2.826744
  H       0.732517      2.174546      3.016763
  H      -0.636588      2.730551      1.332279
  H      -1.706090      3.162925      2.696217
  H      -7.319669     -0.038753      3.150859
  H      -7.757307      0.972533     -1.286842
  H      -6.178365      1.330203     -3.198540
  H      -3.715063      1.258829     -2.790867
  H      -2.838370      0.930857     -0.510487
  H      -4.460594     -0.353546      4.846156
  H      -3.881465     -1.751269      5.771684
  H      -6.200337     -1.220362      6.363390
  H      -5.170138     -0.929328      7.800324
  H      -6.956478      4.758225      8.930330
  H      -9.490140      6.431776      5.501000
  H     -10.258627      5.552019      3.285595
  H      -9.663930      3.238842      2.589259
  H      -8.358299      1.772071      4.081821
  N      -4.024117      2.525956      4.620775
  H      -4.651612      1.939851      4.059112
  H      -4.436210      3.432102      4.831002
98
Coordinates from ORCA-job orca E -6652.415769135999
  N      -2.378320      3.398068      6.522171
  Mo     -2.419063      1.741707      5.418841
  N      -3.023208      0.095842      6.329883
  C      -2.311558     -0.574699      7.418056
  C      -1.505771      0.426138      8.220724
  N      -0.811451      1.355058      7.311996
  C      -0.527340      2.673402      7.920338
  C      -1.057088      3.790604      7.001496
  C       0.354836      0.762780      6.636381
  C       0.649218      1.552616      5.376080
  N      -0.570810      1.728352      4.574884
  H      -0.375980      3.943903      6.153538
  H      -1.093850      4.743275      7.556836
  H       0.550202      2.786343      8.125137
  H      -1.056278      2.725350      8.881483
  H       1.403070      0.999516      4.790724
  H       1.116314      2.525905      5.627422
  H       0.096882     -0.269499      6.361520
  H       1.233222      0.733874      7.309325
  H      -3.019234     -1.071512      8.104489
  H      -1.672021     -1.380139      7.005233
  H      -2.198201      1.025941      8.826104
  H      -0.799354     -0.081314      8.904132
  C      -3.476797      3.961613      7.296831
  C      -3.800796      5.417482      6.980305
  O      -4.638973      5.515151      5.792125
  C      -4.121831      6.084846      4.683917
  O      -2.973196      6.455293      4.535457
  C      -5.203627      6.236970      3.638428
  N      -6.263778      6.940837      4.007073
  C      -7.240738      7.089257      3.073088
  N      -7.293163      6.550995      1.871789
  C      -6.218411      5.796052      1.494733
  C      -6.227872      5.149251      0.236108
  C      -5.143706      4.393133     -0.156652
  C      -4.006139      4.270755      0.676694
  C      -3.970013      4.881285      1.911864
  C      -5.079656      5.643046      2.352794
  C      -0.237406      1.647166      3.151800
  C      -1.197495      2.323588      2.183874
  O      -2.197632      1.500920      1.540299
  C      -3.077039      0.843047      2.351303
  O      -2.737562      0.504602      3.518944
  C      -4.398278      0.619534      1.810169
  N      -5.327641      0.281415      2.749155
  C      -6.608469      0.230442      2.369239
  N      -7.122306      0.495619      1.169642
  C      -6.206971      0.757634      0.179895
  C      -6.685192      0.985273     -1.131446
  C      -5.806675      1.173325     -2.184699
  C      -4.418971      1.138510     -1.956117
  C      -3.921620      0.952935     -0.672764
  C      -4.792567      0.787787      0.428472
  C      -4.165517     -0.688912      5.855591
  C      -5.380856     -0.611714      6.770664
  O      -5.826091      0.766266      6.885341
  C      -7.024340      1.073584      6.361347
  O      -7.762531      0.297231      5.778369
  C      -7.363977      2.528516      6.589081
  N      -6.941665      3.059640      7.729779
  C      -7.315339      4.340501      7.984676
  N      -8.044952      5.130197      7.222755
  C      -8.467868      4.606321      6.035140
  C      -9.243951      5.415144      5.171206
  C      -9.661911      4.920277      3.955062
  C      -9.325140      3.603687      3.559682
  C      -8.588808      2.782791      4.387087
  C      -8.144880      3.261467      5.647265
  H      -3.252231      3.908153      8.381937
  H      -4.382203      3.354862      7.155497
  H      -2.894302      6.017473      6.827586
  H      -4.412478      5.855601      7.782168
  H      -8.087088      7.711360      3.377058
  H      -7.111586      5.261110     -0.393214
  H      -5.158339      3.868438     -1.112649
  H      -3.167993      3.658808      0.344334
  H      -3.096337      4.787964      2.556077
  H      -0.074906      0.599725      2.827802
  H       0.731653      2.162939      3.013754
  H      -0.636202      2.722490      1.330099
  H      -1.702783      3.160519      2.694239
  H      -7.322686     -0.039576      3.155256
  H      -7.766108      0.977849     -1.280497
  H      -6.189613      1.336582     -3.193995
  H      -3.725605      1.262195     -2.789993
  H      -2.846119      0.931096     -0.511273
  H      -4.456298     -0.358744      4.845995
  H      -3.877326     -1.755105      5.772947
  H      -6.196360     -1.224349      6.364248
  H      -5.165499     -0.931540      7.800356
  H      -6.964141      4.751854      8.936742
  H      -9.476411      6.430238      5.494519
  H     -10.241073      5.549929      3.277931
  H      -9.653502      3.232634      2.587795
  H      -8.357416      1.764010      4.087000
  N      -4.021969      2.523347      4.615168
  H      -4.650159      1.936099      4.055409
  H      -4.436131      3.427779      4.828949
98
Coordinates from ORCA-job orca E -6652.415777792369
  N      -2.378631      3.399264      6.519902
  Mo     -2.418683      1.741403      5.419069
  N      -3.022672      0.095808      6.330659
  C      -2.311015     -0.573739      7.419322
  C      -1.506087      0.428314      8.221385
  N      -0.812105      1.356690      7.311745
  C      -0.528005      2.675530      7.919187
  C      -1.057418      3.791962      6.999301
  C       0.354354      0.763801      6.636788
  C       0.648765      1.552340      5.375669
  N      -0.571385      1.726873      4.574177
  H      -0.376425      3.944093      6.151053
  H      -1.093974      4.745303      7.553487
  H       0.549511      2.788708      8.124003
  H      -1.056868      2.728157      8.880339
  H       1.402748      0.998700      4.791003
  H       1.115528      2.526050      5.625857
  H       0.096499     -0.268751      6.362937
  H       1.232671      0.735596      7.309840
  H      -3.018360     -1.070690      8.105985
  H      -1.670779     -1.379006      7.007209
  H      -2.199161      1.028358      8.825809
  H      -0.799613     -0.077901      8.905631
  C      -3.476842      3.960781      7.296379
  C      -3.802399      5.416539      6.981442
  O      -4.639202      5.514517      5.792193
  C      -4.121420      6.086024      4.685077
  O      -2.973216      6.458250      4.538249
  C      -5.202777      6.237092      3.638723
  N      -6.263071      6.941101      4.006622
  C      -7.239872      7.088794      3.072299
  N      -7.291833      6.549882      1.871289
  C      -6.216574      5.795385      1.494698
  C      -6.225085      5.148771      0.236013
  C      -5.140133      4.393663     -0.156554
  C      -4.002881      4.271909      0.677258
  C      -3.967695      4.882122      1.912650
  C      -5.078076      5.643031      2.353227
  C      -0.238375      1.644541      3.151093
  C      -1.198171      2.321803      2.183449
  O      -2.199450      1.500446      1.540057
  C      -3.077846      0.840963      2.351000
  O      -2.737752      0.501271      3.517949
  C      -4.399356      0.617582      1.810027
  N      -5.328064      0.277679      2.748888
  C      -6.609051      0.226499      2.369461
  N      -7.123471      0.492973      1.170422
  C      -6.208760      0.757085      0.180683
  C      -6.687684      0.987151     -1.129975
  C      -5.809658      1.178278     -2.183091
  C      -4.421835      1.144133     -1.955107
  C      -3.923841      0.956147     -0.672359
  C      -4.794278      0.787787      0.428799
  C      -4.164713     -0.689399      5.856513
  C      -5.380099     -0.611681      6.771573
  O      -5.825404      0.766364      6.885429
  C      -7.024056      1.073261      6.361974
  O      -7.762168      0.296679      5.779172
  C      -7.363785      2.528152      6.589003
  N      -6.942427      3.059483      7.730005
  C      -7.316426      4.340358      7.984433
  N      -8.045113      5.130060      7.221634
  C      -8.467090      4.605902      6.033778
  C      -9.242421      5.414623      5.169082
  C      -9.660141      4.919358      3.952983
  C      -9.323627      3.602466      3.558419
  C      -8.587807      2.781798      4.386467
  C      -8.144190      3.260807      5.646600
  H      -3.251378      3.906347      8.381279
  H      -4.381913      3.353444      7.155374
  H      -2.896834      6.018390      6.830564
  H      -4.415888      5.852466      7.783104
  H      -8.086393      7.710947      3.375755
  H      -7.108785      5.260062     -0.393434
  H      -5.153897      3.869181     -1.112697
  H      -3.164118      3.660764      0.345019
  H      -3.094315      4.788818      2.557250
  H      -0.077130      0.596778      2.827607
  H       0.731129      2.159311      3.012542
  H      -0.636983      2.720600      1.329537
  H      -1.702523      3.159055      2.694232
  H      -7.322842     -0.044978      3.155363
  H      -7.768645      0.979355     -1.278616
  H      -6.193072      1.343572     -3.191876
  H      -3.728860      1.270425     -2.788916
  H      -2.848245      0.935065     -0.511324
  H      -4.455433     -0.359904      4.846742
  H      -3.876502     -1.755621      5.774275
  H      -6.195711     -1.224641      6.365934
  H      -5.164230     -0.930689      7.801413
  H      -6.965986      4.751887      8.936701
  H      -9.474476      6.429946      5.491960
  H     -10.238952      5.548870      3.275432
  H      -9.651643      3.230838      2.586630
  H      -8.356333      1.762767      4.087230
  N      -4.021875      2.520868      4.613576
  H      -4.651423      1.931794      4.057157
  H      -4.436844      3.424999      4.827304
98
Coordinates from ORCA-job orca E -6652.415802007972
  N      -2.379429      3.405015      6.510672
  Mo     -2.416778      1.741502      5.419099
  N      -3.021010      0.097503      6.333554
  C      -2.308579     -0.569277      7.423220
  C      -1.506231      0.436422      8.223419
  N      -0.814028      1.363509      7.310699
  C      -0.530785      2.684077      7.915378
  C      -1.058407      3.797866      6.991555
  C       0.353492      0.769398      6.637935
  C       0.647652      1.553430      5.373908
  N      -0.572812      1.722203      4.570983
  H      -0.377272      3.945590      6.142666
  H      -1.094361      4.753744      7.541297
  H       0.546310      2.798414      8.121834
  H      -1.060835      2.738687      8.875771
  H       1.402625      0.998361      4.791917
  H       1.112186      2.529080      5.620050
  H       0.097096     -0.264418      6.367813
  H       1.231613      0.744630      7.311369
  H      -3.014566     -1.067023      8.110679
  H      -1.666193     -1.373742      7.012839
  H      -2.201142      1.036799      8.825427
  H      -0.799050     -0.065838      8.909771
  C      -3.477470      3.956505      7.294756
  C      -3.809300      5.412532      6.989538
  O      -4.641616      5.515047      5.797210
  C      -4.119087      6.091083      4.694274
  O      -2.970906      6.465232      4.553878
  C      -5.198142      6.245099      3.645333
  N      -6.255643      6.953912      4.011578
  C      -7.231882      7.103571      3.076723
  N      -7.285360      6.562957      1.876664
  C      -6.212201      5.804821      1.501144
  C      -6.221864      5.157596      0.242933
  C      -5.138574      4.399638     -0.148899
  C      -4.002347      4.274838      0.685714
  C      -3.966260      4.885019      1.921191
  C      -5.074725      5.649481      2.360484
  C      -0.241337      1.634060      3.147974
  C      -1.199747      2.314262      2.180855
  O      -2.205161      1.497282      1.538632
  C      -3.079488      0.831947      2.349523
  O      -2.737283      0.489482      3.514339
  C      -4.401964      0.607795      1.809248
  N      -5.328109      0.263627      2.748641
  C      -6.609948      0.212084      2.371957
  N      -7.126789      0.481324      1.174660
  C      -6.214780      0.751106      0.184082
  C      -6.697058      0.987052     -1.124292
  C      -5.821421      1.186070     -2.177983
  C      -4.433131      1.153941     -1.953013
  C      -3.931932      0.960026     -0.672361
  C      -4.799762      0.783448      0.429603
  C      -4.161124     -0.690678      5.859594
  C      -5.376870     -0.612615      6.774404
  O      -5.823525      0.765458      6.884557
  C      -7.022846      1.069990      6.361147
  O      -7.760002      0.291694      5.779340
  C      -7.363658      2.524646      6.585161
  N      -6.947319      3.056825      7.727783
  C      -7.322338      4.338002      7.979530
  N      -8.046434      5.127692      7.212369
  C      -8.463128      4.602491      6.023019
  C      -9.233348      5.411167      5.153758
  C      -9.647045      4.914850      3.936628
  C      -9.311276      3.596679      3.545776
  C      -8.579881      2.776378      4.377993
  C      -8.140153      3.256466      5.639044
  H      -3.249742      3.895442      8.378907
  H      -4.380942      3.347144      7.152011
  H      -2.907317      6.021648      6.846733
  H      -4.429163      5.838400      7.791712
  H      -8.075966      7.729538      3.379141
  H      -7.105406      5.270903     -0.386402
  H      -5.152896      3.874847     -1.104883
  H      -3.165146      3.661458      0.353762
  H      -3.094251      4.787618      2.567117
  H      -0.085236      0.584692      2.827476
  H       0.730200      2.144228      3.007095
  H      -0.639255      2.712457      1.326233
  H      -1.700602      3.152718      2.693260
  H      -7.322070     -0.062348      3.158383
  H      -7.778278      0.977938     -1.270703
  H      -6.207135      1.356224     -3.185098
  H      -3.742108      1.287036     -2.787395
  H      -2.855906      0.940707     -0.513910
  H      -4.452062     -0.364001      4.849054
  H      -3.871157     -1.756522      5.778870
  H      -6.192412     -1.227111      6.371136
  H      -5.159691     -0.928158      7.805017
  H      -6.976229      4.750075      8.933155
  H      -9.464181      6.427467      5.474415
  H     -10.222356      5.544153      3.255947
  H      -9.636020      3.223195      2.573581
  H      -8.348150      1.756264      4.082343
  N      -4.021407      2.512093      4.606193
  H      -4.653395      1.917684      4.058227
  H      -4.438321      3.416403      4.815679
98
Coordinates from ORCA-job orca E -6652.415805353186
  N      -2.445245      3.399398      6.517641
  Mo     -2.444680      1.742368      5.416217
  N      -3.021526      0.083417      6.321370
  C      -2.297637     -0.577481      7.404914
  C      -1.516414      0.439915      8.210735
  N      -0.841599      1.385401      7.304179
  C      -0.585598      2.707429      7.917984
  C      -1.134754      3.816010      7.002526
  C       0.338924      0.817475      6.632662
  C       0.620752      1.610559      5.372249
  N      -0.601253      1.757569      4.570149
  H      -0.456269      3.983099      6.155021
  H      -1.191044      4.767171      7.558779
  H       0.489187      2.842039      8.123789
  H      -1.115660      2.744644      8.879302
  H       1.387277      1.071371      4.790174
  H       1.064712      2.594957      5.621994
  H       0.102596     -0.219662      6.356687
  H       1.215319      0.806344      7.308497
  H      -2.994207     -1.094089      8.088325
  H      -1.638885     -1.365490      6.988360
  H      -2.224135      1.023175      8.814746
  H      -0.800379     -0.052044      8.895176
  C      -3.559340      3.932442      7.291955
  C      -3.902883      5.388525      6.995061
  O      -4.719035      5.496964      5.792103
  C      -4.181728      6.075748      4.698293
  O      -3.023699      6.420931      4.563763
  C      -5.243574      6.231878      3.632615
  N      -6.281038      6.986040      3.964091
  C      -7.237996      7.144275      3.010921
  N      -7.294651      6.570464      1.826234
  C      -6.241973      5.767978      1.487026
  C      -6.259673      5.080233      0.250431
  C      -5.194320      4.280937     -0.107134
  C      -4.066322      4.156732      0.739001
  C      -4.024466      4.803723      1.955284
  C      -5.119189      5.604203      2.363683
  C      -0.269081      1.678274      3.147098
  C      -1.238023      2.349479      2.184222
  O      -2.232906      1.524013      1.537180
  C      -3.100082      0.845978      2.345420
  O      -2.750286      0.498796      3.506653
  C      -4.420035      0.608854      1.805957
  N      -5.339280      0.243873      2.744930
  C      -6.620084      0.172202      2.368587
  N      -7.143400      0.435438      1.172807
  C      -6.237526      0.724490      0.182399
  C      -6.725635      0.946753     -1.126469
  C      -5.855427      1.170094     -2.179695
  C      -4.466683      1.171862     -1.954598
  C      -3.960370      0.983559     -0.675246
  C      -4.823015      0.785099      0.427203
  C      -4.150802     -0.714802      5.843031
  C      -5.361569     -0.658173      6.763742
  O      -5.799846      0.718803      6.904326
  C      -6.972220      1.056361      6.343733
  O      -7.706542      0.303119      5.726950
  C      -7.303065      2.506024      6.609165
  N      -6.946725      2.983331      7.795224
  C      -7.315313      4.260180      8.076527
  N      -7.986110      5.090610      7.303711
  C      -8.334039      4.623429      6.068963
  C      -9.034924      5.480266      5.187057
  C      -9.364709      5.046167      3.921413
  C      -9.009698      3.745270      3.491465
  C      -8.349707      2.877443      4.334854
  C      -8.001288      3.291916      5.646441
  H      -3.339031      3.868957      8.377451
  H      -4.454665      3.313999      7.136146
  H      -3.004997      6.007942      6.871133
  H      -4.537059      5.800379      7.793116
  H      -8.059362      7.814535      3.279875
  H      -7.133716      5.198674     -0.391095
  H      -5.214801      3.727921     -1.047201
  H      -3.240751      3.515479      0.431914
  H      -3.159138      4.707011      2.610110
  H      -0.101238      0.631448      2.825549
  H       0.695771      2.201246      3.006993
  H      -0.680782      2.759184      1.332843
  H      -1.749852      3.178532      2.700205
  H      -7.326147     -0.113296      3.156165
  H      -7.806548      0.909169     -1.273495
  H      -6.245190      1.330530     -3.186777
  H      -3.779363      1.321232     -2.789255
  H      -2.884338      0.986684     -0.517685
  H      -4.447456     -0.378303      4.838192
  H      -3.850993     -1.777027      5.750184
  H      -6.178717     -1.262805      6.348625
  H      -5.140043     -0.995088      7.786744
  H      -7.022130      4.626990      9.065430
  H      -9.277281      6.483957      5.537514
  H      -9.884230      5.713679      3.232420
  H      -9.260676      3.423852      2.479623
  H      -8.097868      1.872981      4.004610
  N      -4.058139      2.494435      4.604045
  H      -4.677854      1.899492      4.041809
  H      -4.483952      3.392860      4.820361
98
Coordinates from ORCA-job orca E -6652.415568578353
  N      -2.492996      3.383239      6.471773
  Mo     -2.454869      1.714542      5.384703
  N      -3.042901      0.065981      6.304656
  C      -2.331894     -0.579551      7.404625
  C      -1.571586      0.452735      8.213430
  N      -0.884417      1.393151      7.311480
  C      -0.653742      2.726826      7.913152
  C      -1.197280      3.819370      6.975863
  C       0.314296      0.825190      6.675326
  C       0.615269      1.597717      5.406811
  N      -0.592003      1.725391      4.580005
  H      -0.505001      3.986628      6.139494
  H      -1.275417      4.774506      7.522968
  H       0.416268      2.874856      8.132880
  H      -1.199050      2.770224      8.865831
  H       1.395850      1.050891      4.850505
  H       1.048333      2.589834      5.646509
  H       0.089983     -0.217309      6.408750
  H       1.175748      0.829817      7.369802
  H      -3.036595     -1.094189      8.081485
  H      -1.661171     -1.366713      7.005043
  H      -2.295384      1.037994      8.796425
  H      -0.866831     -0.027680      8.917224
  C      -3.624816      3.922304      7.216672
  C      -3.968634      5.378929      6.910041
  O      -4.771967      5.490312      5.698215
  C      -4.237949      6.087381      4.612470
  O      -3.077050      6.421914      4.475451
  C      -5.300718      6.261320      3.550203
  N      -6.320502      7.038691      3.883880
  C      -7.267271      7.231945      2.927473
  N      -7.329819      6.674564      1.734641
  C      -6.292774      5.854936      1.390659
  C      -6.317652      5.184981      0.143969
  C      -5.261913      4.377453     -0.223270
  C      -4.136163      4.228510      0.622265
  C      -4.090499      4.852859      1.849973
  C      -5.178563      5.655630      2.270716
  C      -0.226996      1.625668      3.165490
  C      -1.177345      2.274635      2.169000
  O      -2.152246      1.436488      1.508027
  C      -3.051143      0.787416      2.307276
  O      -2.728551      0.452575      3.481108
  C      -4.357543      0.555883      1.738893
  N      -5.307973      0.218898      2.658159
  C      -6.576840      0.152224      2.242796
  N      -7.062753      0.390760      1.026179
  C      -6.124636      0.644190      0.057085
  C      -6.570682      0.829945     -1.272673
  C      -5.667195      1.028654     -2.302589
  C      -4.286063      1.035542     -2.032778
  C      -3.820846      0.872165     -0.734956
  C      -4.717992      0.702670      0.344442
  C      -4.175634     -0.727952      5.831256
  C      -5.366858     -0.674387      6.774903
  O      -5.778663      0.704415      6.956761
  C      -6.936063      1.087563      6.397145
  O      -7.702798      0.361731      5.787907
  C      -7.250388      2.524345      6.743981
  N      -6.863609      2.940443      7.942973
  C      -7.234294      4.196540      8.302662
  N      -7.955766      5.050987      7.604710
  C      -8.335649      4.647000      6.357410
  C      -9.096421      5.528668      5.552532
  C      -9.450433      5.160676      4.272441
  C      -9.051027      3.908949      3.745902
  C      -8.338322      3.015138      4.515269
  C      -7.977887      3.355251      5.844215
  H      -3.415674      3.872123      8.305026
  H      -4.515885      3.299823      7.053126
  H      -3.070984      6.001501      6.798392
  H      -4.611808      5.787995      7.701910
  H      -8.071497      7.922754      3.197255
  H      -7.186124      5.328339     -0.500006
  H      -5.286257      3.843654     -1.174968
  H      -3.315528      3.586883      0.304991
  H      -3.229107      4.735870      2.505365
  H      -0.048824      0.573745      2.869480
  H       0.738667      2.150884      3.038312
  H      -0.594233      2.671668      1.328428
  H      -1.706231      3.109983      2.654188
  H      -7.307834     -0.100385      3.017745
  H      -7.646636      0.787991     -1.454006
  H      -6.024290      1.162839     -3.325310
  H      -3.572565      1.162324     -2.848894
  H      -2.750661      0.877274     -0.542927
  H      -4.480172     -0.381302      4.834613
  H      -3.883397     -1.792130      5.730359
  H      -6.198381     -1.262376      6.363924
  H      -5.125196     -1.034075      7.785394
  H      -6.903261      4.519388      9.294352
  H      -9.363587      6.498957      5.972091
  H     -10.017881      5.848272      3.643964
  H      -9.309310      3.646967      2.718876
  H      -8.048547      2.049820      4.109322
  N      -4.052395      2.456798      4.535191
  H      -4.666755      1.855909      3.968836
  H      -4.470693      3.364256      4.730747
98
Coordinates from ORCA-job orca E -6652.413501481732
  N      -2.400751      3.376222      6.531944
  Mo     -2.421727      1.709545      5.434694
  N      -3.013144      0.070751      6.374178
  C      -2.282308     -0.584236      7.460531
  C      -1.479084      0.431712      8.252348
  N      -0.794736      1.361072      7.334832
  C      -0.529616      2.692913      7.928666
  C      -1.083441      3.794101      7.004731
  C       0.377707      0.776165      6.664323
  C       0.652696      1.543495      5.383847
  N      -0.575954      1.690145      4.585932
  H      -0.409941      3.954176      6.151553
  H      -1.134742      4.749040      7.555143
  H       0.547695      2.826732      8.120318
  H      -1.049341      2.743974      8.895079
  H       1.409328      0.983570      4.807951
  H       1.107206      2.529347      5.609141
  H       0.131792     -0.263446      6.405503
  H       1.259092      0.769315      7.333411
  H      -2.977073     -1.088234      8.154919
  H      -1.634997     -1.382262      7.044221
  H      -2.175725      1.029827      8.854959
  H      -0.766914     -0.064892      8.937335
  C      -3.497778      3.926529      7.319802
  C      -3.843300      5.385796      7.030381
  O      -4.696141      5.500723      5.853722
  C      -4.207886      6.096646      4.745984
  O      -3.062045      6.464324      4.573771
  C      -5.324255      6.304655      3.747479
  N      -6.325304      7.067842      4.160264
  C      -7.323550      7.286110      3.263609
  N      -7.450049      6.764770      2.059453
  C      -6.433377      5.957265      1.635266
  C      -6.524133      5.326505      0.371045
  C      -5.491221      4.528543     -0.074569
  C      -4.326180      4.347168      0.709082
  C      -4.215824      4.932839      1.951569
  C      -5.274611      5.731117      2.448502
  C      -0.246955      1.588346      3.160285
  C      -1.213696      2.248692      2.184771
  O      -2.212476      1.420959      1.544273
  C      -3.106082      0.788713      2.364032
  O      -2.762795      0.454412      3.532029
  C      -4.427307      0.572217      1.825758
  N      -5.359235      0.242014      2.766743
  C      -6.638153      0.184537      2.381023
  N      -7.149286      0.425720      1.175323
  C      -6.231755      0.675027      0.185504
  C      -6.707469      0.871916     -1.132226
  C      -5.826741      1.070040     -2.181971
  C      -4.439847      1.067065     -1.944165
  C      -3.945590      0.894238     -0.658414
  C      -4.818475      0.724031      0.440417
  C      -4.153020     -0.725261      5.910271
  C      -5.362679     -0.646651      6.832496
  O      -5.807573      0.729507      6.954406
  C      -6.936665      1.069560      6.312895
  O      -7.614479      0.321658      5.629537
  C      -7.261220      2.533612      6.509993
  N      -7.001892      3.041624      7.707895
  C      -7.405269      4.319332      7.930419
  N      -8.055793      5.111612      7.101225
  C      -8.310633      4.609707      5.857706
  C      -9.004902      5.413005      4.921230
  C      -9.236352      4.941187      3.647231
  C      -8.768611      3.664065      3.254899
  C      -8.117612      2.846075      4.152452
  C      -7.893366      3.289396      5.480953
  H      -3.247775      3.871705      8.399329
  H      -4.398294      3.312660      7.188655
  H      -2.947971      6.004065      6.882278
  H      -4.450988      5.796607      7.848767
  H      -8.121736      7.951045      3.604517
  H      -7.424021      5.491124     -0.222797
  H      -5.566465      4.024587     -1.039816
  H      -3.526694      3.711446      0.331447
  H      -3.326272      4.788969      2.562467
  H      -0.087722      0.534394      2.859922
  H       0.721396      2.102149      3.010099
  H      -0.644879      2.639938      1.331780
  H      -1.723227      3.089758      2.681395
  H      -7.352535     -0.070008      3.171712
  H      -7.787232      0.839737     -1.288443
  H      -6.206598      1.212966     -3.195285
  H      -3.744872      1.195968     -2.775796
  H      -2.871063      0.893661     -0.490984
  H      -4.443255     -0.402685      4.901168
  H      -3.864183     -1.792963      5.838660
  H      -6.177960     -1.260374      6.426907
  H      -5.138083     -0.965180      7.859993
  H      -7.162421      4.724683      8.917436
  H      -9.322991      6.406522      5.238487
  H      -9.758353      5.564810      2.920474
  H      -8.927110      3.320830      2.231571
  H      -7.779399      1.857694      3.850003
  N      -4.030999      2.478535      4.629382
  H      -4.669634      1.891090      4.075696
  H      -4.422445      3.398054      4.826473
98
Coordinates from ORCA-job orca E -6652.406645222502
  N      -2.419879      3.411214      6.556266
  Mo     -2.446874      1.765969      5.427958
  N      -3.021318      0.104611      6.340378
  C      -2.269000     -0.571722      7.403204
  C      -1.459748      0.427847      8.210891
  N      -0.791929      1.384908      7.308253
  C      -0.531390      2.704322      7.932309
  C      -1.099288      3.823655      7.036859
  C       0.377676      0.827285      6.606854
  C       0.628346      1.627291      5.339153
  N      -0.612565      1.778803      4.556509
  H      -0.429820      4.003296      6.184098
  H      -1.150825      4.767584      7.605219
  H       0.546495      2.841781      8.119603
  H      -1.044191      2.727763      8.903208
  H       1.383258      1.089332      4.741139
  H       1.074743      2.612364      5.581713
  H       0.139421     -0.208719      6.327871
  H       1.268543      0.814495      7.263349
  H      -2.949826     -1.096456      8.095177
  H      -1.622736     -1.355554      6.960087
  H      -2.151760      1.005843      8.837596
  H      -0.736011     -0.081657      8.874213
  C      -3.527111      3.953146      7.333372
  C      -3.863178      5.404279      7.012593
  O      -4.639005      5.480586      5.781542
  C      -4.047635      6.002449      4.686827
  O      -2.889100      6.359342      4.600412
  C      -5.069283      6.175036      3.586823
  N      -6.083912      6.976598      3.871841
  C      -7.006428      7.149372      2.888524
  N      -7.054729      6.546374      1.717803
  C      -6.029422      5.690982      1.429057
  C      -6.047601      4.964907      0.213768
  C      -5.012093      4.105585     -0.090028
  C      -3.914318      3.954801      0.790613
  C      -3.873315      4.638292      1.987163
  C      -4.938876      5.503205      2.340386
  C      -0.304045      1.719537      3.122335
  C      -1.291335      2.403854      2.182326
  O      -2.290991      1.585258      1.531322
  C      -3.161751      0.910759      2.342319
  O      -2.798876      0.547578      3.494250
  C      -4.487629      0.683716      1.818112
  N      -5.385133      0.265910      2.758078
  C      -6.669936      0.176464      2.397342
  N      -7.216002      0.472860      1.219556
  C      -6.332057      0.824724      0.229248
  C      -6.847510      1.102005     -1.058177
  C      -6.001321      1.398446     -2.113084
  C      -4.609572      1.419744     -1.910773
  C      -4.076664      1.176457     -0.651971
  C      -4.915175      0.903835      0.453333
  C      -4.170785     -0.687676      5.882523
  C      -5.367308     -0.629977      6.829184
  O      -5.830478      0.738236      6.988494
  C      -6.990298      1.060596      6.391286
  O      -7.654182      0.313479      5.693409
  C      -7.341173      2.518260      6.597576
  N      -7.045226      3.036903      7.782696
  C      -7.481377      4.301033      8.022953
  N      -8.207062      5.064620      7.229680
  C      -8.511531      4.547566      6.003487
  C      -9.304708      5.310497      5.113492
  C      -9.592119      4.823213      3.857023
  C      -9.079780      3.573898      3.432965
  C      -8.330223      2.794405      4.286999
  C      -8.052171      3.248942      5.601761
  H      -3.308813      3.899389      8.419910
  H      -4.421343      3.339503      7.175719
  H      -2.961911      6.020632      6.897651
  H      -4.517990      5.829331      7.787755
  H      -7.828996      7.823947      3.134262
  H      -6.898169      5.103220     -0.454849
  H      -5.034584      3.526067     -1.014048
  H      -3.110465      3.268677      0.523993
  H      -3.033018      4.521188      2.670928
  H      -0.142352      0.675700      2.787792
  H       0.658090      2.244053      2.973285
  H      -0.743517      2.829484      1.332665
  H      -1.801332      3.223364      2.716639
  H      -7.354331     -0.175590      3.179590
  H      -7.928664      1.053575     -1.187575
  H      -6.412224      1.602388     -3.103808
  H      -3.940986      1.629349     -2.747749
  H      -2.998552      1.199973     -0.511380
  H      -4.483751     -0.351798      4.882101
  H      -3.875661     -1.751371      5.786304
  H      -6.187757     -1.242276      6.432497
  H      -5.119867     -0.964350      7.845783
  H      -7.190641      4.723100      8.990387
  H      -9.655194      6.286242      5.451141
  H     -10.195844      5.413542      3.166907
  H      -9.286888      3.219165      2.422275
  H      -7.965000      1.819920      3.965730
  N      -4.074318      2.537498      4.656639
  H      -4.711216      1.962767      4.092524
  H      -4.472942      3.446970      4.879988
98
Coordinates from ORCA-job orca E -6652.410860870089
  N      -2.413994      3.379551      6.455426
  Mo     -2.401580      1.706845      5.386034
  N      -3.035074      0.089913      6.318198
  C      -2.338378     -0.562879      7.416453
  C      -1.559101      0.457572      8.214997
  N      -0.852552      1.373756      7.306969
  C      -0.595643      2.703395      7.896685
  C      -1.115419      3.796225      6.951978
  C       0.334371      0.777806      6.681204
  C       0.655559      1.532205      5.410385
  N      -0.543318      1.670651      4.584055
  H      -0.419932      3.944844      6.114553
  H      -1.175685      4.756197      7.491777
  H       0.477017      2.831869      8.117144
  H      -1.141601      2.764911      8.847628
  H       1.426578      0.965270      4.861778
  H       1.105520      2.518435      5.640756
  H       0.092403     -0.263300      6.425116
  H       1.194458      0.774174      7.377467
  H      -3.050762     -1.057771      8.098799
  H      -1.684823     -1.366287      7.022178
  H      -2.269444      1.061832      8.794640
  H      -0.864677     -0.033496      8.922047
  C      -3.543770      3.925109      7.192929
  C      -3.911705      5.372144      6.882600
  O      -4.707474      5.475624      5.666959
  C      -4.156489      6.068245      4.589207
  O      -3.005845      6.447637      4.490563
  C      -5.215021      6.300929      3.535313
  N      -6.229477      7.065468      3.908984
  C      -7.177415      7.307673      2.965312
  N      -7.242786      6.815106      1.745372
  C      -6.216910      5.999734      1.363330
  C      -6.248315      5.393899      0.085323
  C      -5.210332      4.579126     -0.313376
  C      -4.100406      4.350579      0.535099
  C      -4.047681      4.915507      1.791251
  C      -5.110390      5.737535      2.235915
  C      -0.179249      1.555398      3.173125
  C      -1.115640      2.210250      2.170816
  O      -2.093598      1.372097      1.517503
  C      -3.004322      0.752081      2.326362
  O      -2.692762      0.442450      3.510180
  C      -4.312669      0.532368      1.758363
  N      -5.269093      0.228405      2.682663
  C      -6.539826      0.183095      2.268820
  N      -7.019845      0.419057      1.049497
  C      -6.077226      0.642336      0.077099
  C      -6.521642      0.839519     -1.251077
  C      -5.616365      1.000365     -2.285865
  C      -4.235313      0.963688     -2.020805
  C      -3.770990      0.801255     -0.722369
  C      -4.669504      0.666873      0.361424
  C      -4.177798     -0.681689      5.838614
  C      -5.373072     -0.605146      6.783828
  O      -5.815872      0.765739      6.971298
  C      -6.990877      1.117764      6.423240
  O      -7.706199      0.388528      5.758051
  C      -7.341004      2.554970      6.740389
  N      -6.956433      3.005828      7.928045
  C      -7.384298      4.245603      8.280922
  N      -8.185123      5.041382      7.600393
  C      -8.582187      4.595116      6.373028
  C      -9.457921      5.396062      5.602174
  C      -9.840227      4.984369      4.344086
  C      -9.346510      3.774623      3.800029
  C      -8.518005      2.957609      4.538457
  C      -8.138565      3.333428      5.851865
  H      -3.337578      3.882172      8.282191
  H      -4.426764      3.293972      7.030419
  H      -3.025623      6.012032      6.778612
  H      -4.571959      5.765608      7.669604
  H      -7.995333      7.959055      3.281906
  H      -7.108921      5.588811     -0.555774
  H      -5.241027      4.093904     -1.288846
  H      -3.296298      3.699781      0.193568
  H      -3.201171      4.738111      2.454327
  H      -0.016883      0.498019      2.885163
  H       0.794233      2.063975      3.044097
  H      -0.528217      2.594534      1.327879
  H      -1.637667      3.055190      2.649596
  H      -7.275683     -0.053389      3.044269
  H      -7.598128      0.838070     -1.426457
  H      -5.972754      1.141807     -3.308074
  H      -3.520954      1.065139     -2.839898
  H      -2.700410      0.777586     -0.534144
  H      -4.466764     -0.343178      4.831672
  H      -3.902451     -1.751237      5.753111
  H      -6.204655     -1.205610      6.392258
  H      -5.118985     -0.949942      7.795604
  H      -7.022818      4.611401      9.247354
  H      -9.794541      6.340691      6.030118
  H     -10.506846      5.606124      3.745278
  H      -9.630141      3.480612      2.788384
  H      -8.166143      2.014948      4.126596
  N      -3.981748      2.471529      4.526244
  H      -4.600889      1.885033      3.958451
  H      -4.369995      3.393806      4.698693
98
Coordinates from ORCA-job orca E -6652.415699833817
  N      -2.463082      3.373591      6.493484
  Mo     -2.436496      1.708877      5.403116
  N      -3.021736      0.067833      6.332980
  C      -2.294342     -0.581785      7.419062
  C      -1.521812      0.445534      8.220539
  N      -0.844206      1.386890      7.312518
  C      -0.607814      2.718586      7.913414
  C      -1.163270      3.810573      6.983935
  C       0.348164      0.822361      6.662903
  C       0.631756      1.594249      5.389996
  N      -0.585084      1.714444      4.577486
  H      -0.479226      3.981751      6.141195
  H      -1.236264      4.764762      7.533711
  H       0.464715      2.867586      8.120908
  H      -1.141744      2.760165      8.872500
  H       1.407911      1.048528      4.826487
  H       1.064383      2.588549      5.621818
  H       0.125433     -0.221686      6.400943
  H       1.218494      0.831384      7.346556
  H      -2.986732     -1.100400      8.105346
  H      -1.629035     -1.367180      7.006904
  H      -2.236013      1.029596      8.816197
  H      -0.808740     -0.039648      8.913028
  C      -3.590301      3.912755      7.243537
  C      -3.942997      5.370276      6.954910
  O      -4.747755      5.508798      5.746953
  C      -4.207505      6.120557      4.672956
  O      -3.039763      6.430295      4.534841
  C      -5.266172      6.325160      3.611721
  N      -6.262798      7.127852      3.954224
  C      -7.205652      7.356097      3.001036
  N      -7.278461      6.822368      1.798245
  C      -6.268900      5.972222      1.447483
  C      -6.309566      5.323607      0.190361
  C      -5.286879      4.475259     -0.177796
  C      -4.180547      4.258167      0.678489
  C      -4.117630      4.866581      1.913308
  C      -5.169171      5.717775      2.331195
  C      -0.236226      1.616969      3.158383
  C      -1.198214      2.259769      2.169862
  O      -2.170142      1.408967      1.521749
  C      -3.066071      0.774183      2.336434
  O      -2.735630      0.458193      3.514308
  C      -4.378765      0.545191      1.782480
  N      -5.324767      0.234361      2.715711
  C      -6.599415      0.183486      2.314838
  N      -7.093448      0.416330      1.100561
  C      -6.161716      0.644188      0.118739
  C      -6.620087      0.830315     -1.206645
  C      -5.725355      0.999141     -2.249422
  C      -4.341426      0.977805     -1.996249
  C      -3.863932      0.820764     -0.702022
  C      -4.751248      0.680212      0.389723
  C      -4.155348     -0.727706      5.861707
  C      -5.355243     -0.662938      6.795795
  O      -5.789754      0.711567      6.956520
  C      -6.912274      1.080541      6.319876
  O      -7.616330      0.347504      5.647147
  C      -7.275252      2.511148      6.642498
  N      -6.960153      2.941010      7.857914
  C      -7.382775      4.186969      8.194871
  N      -8.112262      5.009783      7.467248
  C      -8.423420      4.590360      6.205775
  C      -9.197432      5.433302      5.372450
  C      -9.480270      5.051497      4.078734
  C      -8.988402      3.827915      3.563688
  C      -8.259089      2.971240      4.359782
  C      -7.981449      3.319702      5.705961
  H      -3.374087      3.858815      8.330622
  H      -4.480633      3.288559      7.082962
  H      -3.050124      6.002000      6.857877
  H      -4.591516      5.757906      7.752498
  H      -7.994387      8.060869      3.281355
  H      -7.164954      5.513014     -0.459209
  H      -5.325309      3.957191     -1.137069
  H      -3.387585      3.582263      0.360892
  H      -3.271532      4.700855      2.578650
  H      -0.057755      0.564922      2.861467
  H       0.726456      2.144622      3.020848
  H      -0.626677      2.659766      1.322955
  H      -1.729874      3.092326      2.658464
  H      -7.326695     -0.046416      3.100282
  H      -7.698867      0.813861     -1.373481
  H      -6.091951      1.132825     -3.268925
  H      -3.635373      1.082926     -2.821947
  H      -2.791421      0.806012     -0.523221
  H      -4.449817     -0.396075      4.856195
  H      -3.866243     -1.794248      5.778713
  H      -6.179470     -1.265242      6.391359
  H      -5.114811     -1.001840      7.813539
  H      -7.100410      4.525829      9.196560
  H      -9.533636      6.386221      5.782294
  H     -10.066587      5.706097      3.432319
  H      -9.189119      3.557944      2.525925
  H      -7.899027      2.025429      3.963290
  N      -4.045589      2.452884      4.577196
  H      -4.665567      1.860558      4.010647
  H      -4.452049      3.364042      4.775439
98
Coordinates from ORCA-job orca E -6652.388360479032
  N      -2.514295      3.379295      6.593194
  Mo     -2.495626      1.727184      5.456166
  N      -3.010655      0.045394      6.380075
  C      -2.229298     -0.609591      7.445797
  C      -1.447129      0.418848      8.254176
  N      -0.811398      1.399472      7.344001
  C      -0.587272      2.732795      7.968286
  C      -1.196783      3.834516      7.069996
  C       0.378554      0.875754      6.639744
  C       0.596104      1.680481      5.362316
  N      -0.660749      1.789587      4.577706
  H      -0.535974      4.035432      6.214819
  H      -1.274261      4.778955      7.638570
  H       0.486876      2.903124      8.148896
  H      -1.093700      2.744286      8.943476
  H       1.368447      1.164569      4.764954
  H       1.012971      2.681496      5.599803
  H       0.173631     -0.168427      6.363477
  H       1.270733      0.892713      7.295189
  H      -2.889424     -1.161886      8.139403
  H      -1.555481     -1.370081      6.998842
  H      -2.155851      0.974673      8.882997
  H      -0.704577     -0.066037      8.915458
  C      -3.613756      3.916366      7.394293
  C      -3.936336      5.387375      7.122634
  O      -4.772331      5.552829      5.935977
  C      -4.266561      6.159955      4.839285
  O      -3.097582      6.432955      4.640808
  C      -5.356281      6.314081      3.797982
  N      -6.346157      7.130879      4.133026
  C      -7.321345      7.312641      3.199644
  N      -7.424527      6.722325      2.023645
  C      -6.419122      5.860138      1.680991
  C      -6.490055      5.153987      0.454707
  C      -5.472284      4.293511      0.095980
  C      -4.338419      4.123503      0.926977
  C      -4.243126      4.790101      2.128226
  C      -5.291639      5.651215      2.541789
  C      -0.354217      1.729872      3.137058
  C      -1.365927      2.371600      2.187468
  O      -2.344137      1.515493      1.547720
  C      -3.205598      0.841951      2.371829
  O      -2.831091      0.502125      3.529649
  C      -4.530971      0.596549      1.853780
  N      -5.441848      0.240723      2.806993
  C      -6.727294      0.166734      2.445546
  N      -7.264721      0.412139      1.252453
  C      -6.369291      0.687135      0.248447
  C      -6.872671      0.885426     -1.059541
  C      -6.013202      1.103353     -2.123132
  C      -4.621757      1.117543     -1.910187
  C      -4.101463      0.945426     -0.634585
  C      -4.951520      0.756300      0.477953
  C      -4.139745     -0.781156      5.916357
  C      -5.361304     -0.750458      6.811671
  O      -5.779329      0.630537      6.907451
  C      -6.806077      1.006065      6.132480
  O      -7.444846      0.274359      5.396454
  C      -7.148778      2.453719      6.370795
  N      -6.996468      2.906323      7.608828
  C      -7.390317      4.184705      7.843840
  N      -7.935655      5.025154      6.985246
  C      -8.061567      4.584730      5.698336
  C      -8.606018      5.454506      4.721054
  C      -8.686736      5.047878      3.405807
  C      -8.220665      3.767945      3.015785
  C      -7.713012      2.887261      3.947338
  C      -7.641990      3.267907      5.312315
  H      -3.358791      3.853069      8.473137
  H      -4.523402      3.307911      7.263842
  H      -3.031824      5.999381      7.006163
  H      -4.549039      5.784655      7.938485
  H      -8.090841      8.052294      3.458220
  H      -7.364773      5.308534     -0.177903
  H      -5.534860      3.730101     -0.838819
  H      -3.549491      3.438437      0.617936
  H      -3.371890      4.662772      2.766391
  H      -0.163455      0.688551      2.812491
  H       0.593463      2.280846      2.980331
  H      -0.828981      2.802568      1.332425
  H      -1.900336      3.182064      2.708121
  H      -7.424099     -0.093490      3.250151
  H      -7.957073      0.837047     -1.197187
  H      -6.412754      1.246629     -3.128621
  H      -3.943616      1.259793     -2.753344
  H      -3.023567      0.955863     -0.487053
  H      -4.440407     -0.447328      4.917425
  H      -3.827301     -1.841168      5.822231
  H      -6.158472     -1.357184      6.361680
  H      -5.174349     -1.082910      7.843837
  H      -7.273208      4.532769      8.874554
  H      -8.927281      6.446195      5.042288
  H      -9.093734      5.722610      2.650230
  H      -8.258282      3.475770      1.965602
  H      -7.361310      1.905386      3.640998
  N      -4.153754      2.451597      4.701375
  H      -4.786920      1.858596      4.136494
  H      -4.576099      3.350390      4.943412
98
Coordinates from ORCA-job orca E -6652.415000661042
  N      -2.500570      3.382274      6.509318
  Mo     -2.468917      1.721287      5.401962
  N      -3.028541      0.065008      6.333711
  C      -2.279235     -0.584759      7.415873
  C      -1.506126      0.443789      8.223827
  N      -0.843120      1.401902      7.317676
  C      -0.619232      2.737202      7.927063
  C      -1.196345      3.831053      7.004386
  C       0.353329      0.855970      6.651157
  C       0.612105      1.639599      5.374192
  N      -0.618653      1.751096      4.565173
  H      -0.516518      4.015689      6.160757
  H      -1.277424      4.781961      7.559755
  H       0.452503      2.899067      8.128771
  H      -1.146810      2.766103      8.890296
  H       1.391253      1.107257      4.801486
  H       1.034573      2.638287      5.607942
  H       0.141963     -0.189300      6.384488
  H       1.229947      0.871768      7.326789
  H      -2.959306     -1.116993      8.104644
  H      -1.608786     -1.360345      6.992273
  H      -2.222105      1.015555      8.829411
  H      -0.783324     -0.039878      8.907312
  C      -3.625364      3.917364      7.269211
  C      -3.959755      5.377881      6.976256
  O      -4.757405      5.516248      5.761889
  C      -4.206996      6.119749      4.686985
  O      -3.032526      6.402063      4.545860
  C      -5.250618      6.294248      3.604209
  N      -6.247922      7.111166      3.911864
  C      -7.176838      7.320323      2.940106
  N      -7.230727      6.761294      1.747177
  C      -6.220541      5.896805      1.431826
  C      -6.244705      5.221093      0.187766
  C      -5.224624      4.354075     -0.143568
  C      -4.134912      4.146643      0.735817
  C      -4.085220      4.785632      1.956167
  C      -5.137611      5.654096      2.339464
  C      -0.277473      1.668333      3.138431
  C      -1.255374      2.308906      2.159034
  O      -2.224062      1.454057      1.508307
  C      -3.112094      0.802700      2.320593
  O      -2.770754      0.476529      3.492419
  C      -4.423505      0.564405      1.768927
  N      -5.366672      0.228743      2.696923
  C      -6.640660      0.166190      2.294331
  N      -7.135963      0.410714      1.082754
  C      -6.205540      0.665915      0.105852
  C      -6.663379      0.864944     -1.217649
  C      -5.768829      1.060018     -2.256146
  C      -4.385037      1.051040     -2.000841
  C      -3.908273      0.881046     -0.708169
  C      -4.796184      0.714933      0.378944
  C      -4.162289     -0.748113      5.874750
  C      -5.355603     -0.692467      6.816358
  O      -5.791177      0.681983      6.973266
  C      -6.902147      1.057036      6.320124
  O      -7.610756      0.324008      5.652280
  C      -7.261798      2.487674      6.647211
  N      -6.948787      2.911143      7.865487
  C      -7.353262      4.163401      8.201426
  N      -8.058433      5.001277      7.466839
  C      -8.361088      4.591620      6.200138
  C      -9.098060      5.456974      5.355576
  C      -9.371578      5.083398      4.057434
  C      -8.908136      3.845995      3.549514
  C      -8.212221      2.970666      4.354541
  C      -7.943523      3.310886      5.704704
  H      -3.406047      3.863662      8.356033
  H      -4.521156      3.298710      7.112634
  H      -3.060110      6.000415      6.881227
  H      -4.605923      5.774463      7.769841
  H      -7.957637      8.045970      3.185130
  H      -7.087328      5.403238     -0.480201
  H      -5.251886      3.813969     -1.092200
  H      -3.343159      3.455600      0.448029
  H      -3.248873      4.629643      2.634977
  H      -0.090458      0.620620      2.832146
  H       0.679284      2.206721      2.998709
  H      -0.693438      2.722605      1.311981
  H      -1.792788      3.131915      2.657036
  H      -7.365908     -0.083868      3.076473
  H      -7.741399      0.836898     -1.386462
  H      -6.135189      1.203643     -3.274299
  H      -3.678724      1.175521     -2.823553
  H      -2.835772      0.875772     -0.526983
  H      -4.470590     -0.420510      4.873634
  H      -3.865408     -1.812731      5.787785
  H      -6.180476     -1.296834      6.416236
  H      -5.106450     -1.028809      7.833233
  H      -7.088702      4.490029      9.211589
  H      -9.415091      6.418394      5.761384
  H      -9.933079      5.752691      3.404017
  H      -9.101452      3.581694      2.509099
  H      -7.867625      2.017553      3.960419
  N      -4.096321      2.453829      4.595804
  H      -4.718591      1.860926      4.026381
  H      -4.511287      3.360053      4.810656
98
Coordinates from ORCA-job orca E -6652.416859837358
  N      -2.460668      3.379656      6.526027
  Mo     -2.442067      1.722316      5.419039
  N      -3.019758      0.072629      6.345281
  C      -2.277876     -0.584836      7.421121
  C      -1.498159      0.438387      8.224249
  N      -0.829505      1.387924      7.315463
  C      -0.587467      2.716707      7.924673
  C      -1.154019      3.816688      7.008225
  C       0.358761      0.829562      6.649461
  C       0.629283      1.613659      5.378895
  N      -0.597427      1.737356      4.576379
  H      -0.478274      3.993949      6.160188
  H      -1.223232      4.766597      7.564723
  H       0.486925      2.865546      8.121921
  H      -1.111411      2.749701      8.889429
  H       1.400889      1.075172      4.802885
  H       1.060297      2.606792      5.615930
  H       0.135500     -0.212570      6.380792
  H       1.234939      0.834847      7.325195
  H      -2.962529     -1.110187      8.109627
  H      -1.614228     -1.364154      6.996113
  H      -2.207526      1.017229      8.830493
  H      -0.777941     -0.050650      8.906286
  C      -3.578983      3.913818      7.291968
  C      -3.929297      5.365664      6.983866
  O      -4.726412      5.464066      5.766658
  C      -4.167433      6.032262      4.678557
  O      -3.010202      6.389691      4.572302
  C      -5.221368      6.267004      3.619871
  N      -6.213480      7.072928      3.969620
  C      -7.148766      7.323287      3.013845
  N      -7.221004      6.803220      1.804585
  C      -6.218370      5.945837      1.448353
  C      -6.259456      5.308599      0.184398
  C      -5.245645      4.449155     -0.185793
  C      -4.147536      4.210278      0.675002
  C      -4.084590      4.807382      1.915182
  C      -5.126058      5.670727      2.334154
  C      -0.263734      1.652947      3.151060
  C      -1.240028      2.306599      2.181255
  O      -2.218676      1.460975      1.534734
  C      -3.105851      0.814047      2.351600
  O      -2.761087      0.484821      3.520153
  C      -4.424994      0.582931      1.813230
  N      -5.349630      0.237594      2.755656
  C      -6.630564      0.169660      2.376885
  N      -7.148604      0.417410      1.175519
  C      -6.238176      0.686121      0.183422
  C      -6.723435      0.895527     -1.128821
  C      -5.850714      1.107842     -2.182236
  C      -4.462404      1.107430     -1.953765
  C      -3.958761      0.926391     -0.672579
  C      -4.823713      0.742206      0.430434
  C      -4.162032     -0.721941      5.885778
  C      -5.355883     -0.672853      6.831461
  O      -5.799829      0.697314      7.006196
  C      -6.921394      1.055908      6.361002
  O      -7.583995      0.328430      5.641541
  C      -7.275810      2.501349      6.624798
  N      -7.005982      2.968164      7.837293
  C      -7.437608      4.225299      8.118221
  N      -8.128431      5.030397      7.334543
  C      -8.397184      4.570074      6.077701
  C      -9.140475      5.385255      5.190386
  C      -9.387240      4.955444      3.904352
  C      -8.886319      3.711656      3.449877
  C      -8.184863      2.882772      4.298566
  C      -7.946265      3.280486      5.638819
  H      -3.357444      3.866238      8.378321
  H      -4.468602      3.288736      7.141339
  H      -3.035410      5.993329      6.873670
  H      -4.579351      5.771742      7.771551
  H      -7.942985      8.016726      3.305070
  H      -7.109296      5.513795     -0.467684
  H      -5.285740      3.937065     -1.148881
  H      -3.363424      3.523618      0.358134
  H      -3.246434      4.619959      2.584996
  H      -0.088801      0.604249      2.840429
  H       0.696720      2.182392      3.008412
  H      -0.681565      2.718433      1.331565
  H      -1.767118      3.131782      2.687429
  H      -7.339353     -0.099829      3.168468
  H      -7.804355      0.860744     -1.277356
  H      -6.237832      1.259754     -3.191599
  H      -3.773344      1.247257     -2.788629
  H      -2.883019      0.927588     -0.513240
  H      -4.473119     -0.381833      4.887077
  H      -3.866547     -1.785216      5.787085
  H      -6.179769     -1.274439      6.425163
  H      -5.109731     -1.020931      7.844216
  H      -7.185106      4.598515      9.115825
  H      -9.484800      6.353993      5.553752
  H      -9.952650      5.586228      3.217148
  H      -9.059897      3.403137      2.417957
  H      -7.820368      1.919105      3.948788
  N      -4.061740      2.473172      4.614398
  H      -4.688834      1.889898      4.047110
  H      -4.461650      3.386309      4.820846
98
Coordinates from ORCA-job orca E -6652.416395011117
  N      -2.544078      3.368628      6.487303
  Mo     -2.484060      1.711161      5.389042
  N      -3.043449      0.057937      6.314037
  C      -2.301487     -0.586702      7.389740
  C      -1.552622      0.448981      8.199812
  N      -0.893069      1.409198      7.301398
  C      -0.686336      2.739389      7.910100
  C      -1.256493      3.824918      6.985106
  C       0.311590      0.874942      6.652993
  C       0.581741      1.658260      5.386705
  N      -0.631402      1.749282      4.571464
  H      -0.572500      4.011452      6.146104
  H      -1.349364      4.773930      7.538119
  H       0.382301      2.908280      8.121743
  H      -1.224622      2.764088      8.866986
  H       1.371855      1.134839      4.822825
  H       0.986273      2.661608      5.623933
  H       0.112883     -0.172494      6.386139
  H       1.179499      0.901598      7.338314
  H      -2.983244     -1.124605      8.070771
  H      -1.620914     -1.352895      6.969371
  H      -2.279351      1.014881      8.797403
  H      -0.831772     -0.027324      8.889795
  C      -3.686799      3.885089      7.227936
  C      -4.062835      5.333044      6.929810
  O      -4.841729      5.439460      5.702116
  C      -4.270566      6.031272      4.634361
  O      -3.108175      6.374779      4.543243
  C      -5.304720      6.266326      3.556882
  N      -6.287331      7.093883      3.877625
  C      -7.199202      7.347799      2.901379
  N      -7.262488      6.811385      1.699774
  C      -6.270009      5.932250      1.373537
  C      -6.300952      5.277082      0.119267
  C      -5.291972      4.401283     -0.223311
  C      -4.207537      4.166122      0.655629
  C      -4.157420      4.778611      1.888866
  C      -5.196084      5.655312      2.280410
  C      -0.272203      1.659370      3.156652
  C      -1.235294      2.296458      2.168572
  O      -2.189822      1.436934      1.508433
  C      -3.084753      0.784925      2.311342
  O      -2.759509      0.463707      3.488325
  C      -4.387899      0.536507      1.742348
  N      -5.330188      0.180324      2.661828
  C      -6.599023      0.091504      2.248834
  N      -7.089927      0.328024      1.033799
  C      -6.159239      0.607648      0.064831
  C      -6.613966      0.803729     -1.260207
  C      -5.718707      1.031221     -2.291015
  C      -4.337384      1.058715     -2.026338
  C      -3.863828      0.887186     -0.732331
  C      -4.753377      0.687914      0.348880
  C      -4.179553     -0.741251      5.866371
  C      -5.341087     -0.703682      6.855138
  O      -5.777724      0.662017      7.088864
  C      -6.893862      1.065261      6.460063
  O      -7.584900      0.370852      5.734742
  C      -7.224622      2.503495      6.787618
  N      -6.963254      2.904379      8.025312
  C      -7.363282      4.159241      8.358129
  N      -8.009625      5.023373      7.600579
  C      -8.262395      4.633806      6.317047
  C      -8.947891      5.519518      5.451963
  C      -9.172670      5.163999      4.139754
  C      -8.707707      3.924873      3.637555
  C      -8.064976      3.028010      4.463046
  C      -7.848583      3.350179      5.826759
  H      -3.484384      3.833277      8.317493
  H      -4.561211      3.245678      7.055935
  H      -3.180085      5.979782      6.845655
  H      -4.736667      5.715848      7.711178
  H      -7.978404      8.067983      3.165229
  H      -7.138376      5.483369     -0.548517
  H      -5.323611      3.875518     -1.178245
  H      -3.425551      3.468520      0.359377
  H      -3.331803      4.593000      2.575358
  H      -0.080766      0.610634      2.856493
  H       0.684223      2.198578      3.028062
  H      -0.666261      2.712019      1.328135
  H      -1.780590      3.116498      2.663011
  H      -7.324660     -0.176615      3.023755
  H      -7.689057      0.745993     -1.436866
  H      -6.082234      1.173377     -3.310589
  H      -3.629596      1.210721     -2.843280
  H      -2.792932      0.907996     -0.545710
  H      -4.516162     -0.394633      4.876544
  H      -3.878476     -1.800991      5.753401
  H      -6.181787     -1.295724      6.470391
  H      -5.054087     -1.072227      7.849297
  H      -7.124294      4.474336      9.378969
  H      -9.262033      6.483442      5.852927
  H      -9.689287      5.851127      3.468829
  H      -8.861142      3.674401      2.586643
  H      -7.724149      2.071832      4.075289
  N      -4.103266      2.432948      4.559537
  H      -4.709522      1.841821      3.983164
  H      -4.519481      3.338209      4.758315
98
Coordinates from ORCA-job orca E -6652.417152298033
  N      -2.500132      3.380073      6.493272
  Mo     -2.471037      1.714905      5.399209
  N      -3.033726      0.067679      6.338560
  C      -2.283185     -0.577515      7.412818
  C      -1.516082      0.454629      8.213697
  N      -0.854759      1.405048      7.304295
  C      -0.628755      2.738311      7.904069
  C      -1.199425      3.824913      6.977921
  C       0.337962      0.855894      6.642828
  C       0.598594      1.630810      5.366751
  N      -0.625705      1.731262      4.561748
  H      -0.522204      4.000226      6.130807
  H      -1.276681      4.778379      7.526843
  H       0.443831      2.898561      8.102433
  H      -1.155408      2.773410      8.867233
  H       1.377612      1.096864      4.796811
  H       1.015614      2.631907      5.593952
  H       0.125747     -0.190690      6.382869
  H       1.214639      0.876893      7.317418
  H      -2.960763     -1.110004      8.102330
  H      -1.610870     -1.349316      6.988152
  H      -2.232449      1.029932      8.815066
  H      -0.793547     -0.025626      8.899392
  C      -3.622387      3.910053      7.257096
  C      -3.978227      5.368471      6.977367
  O      -4.774970      5.510176      5.763904
  C      -4.220267      6.120533      4.696359
  O      -3.050545      6.426880      4.572073
  C      -5.263794      6.328559      3.620809
  N      -6.237355      7.169722      3.932140
  C      -7.163600      7.399356      2.963424
  N      -7.245701      6.831658      1.777175
  C      -6.261008      5.940333      1.459851
  C      -6.311831      5.253380      0.223251
  C      -5.311600      4.364247     -0.110323
  C      -4.216125      4.146326      0.759408
  C      -4.146037      4.790631      1.975478
  C      -5.175960      5.681833      2.359281
  C      -0.282671      1.635614      3.140834
  C      -1.251594      2.281197      2.161691
  O      -2.220907      1.431297      1.509229
  C      -3.113585      0.785313      2.320571
  O      -2.778657      0.459470      3.493755
  C      -4.421471      0.544364      1.760116
  N      -5.360066      0.179585      2.680188
  C      -6.630019      0.093070      2.269941
  N      -7.126146      0.343010      1.059741
  C      -6.199377      0.634649      0.090856
  C      -6.659174      0.850996     -1.229219
  C      -5.767597      1.090668     -2.260531
  C      -4.385047      1.111142     -2.001150
  C      -3.906867      0.921794     -0.711478
  C      -4.792546      0.709151      0.370191
  C      -4.171440     -0.737365      5.897177
  C      -5.339753     -0.686829      6.876162
  O      -5.794442      0.679916      7.064377
  C      -6.897198      1.053528      6.394398
  O      -7.577326      0.324038      5.693973
  C      -7.258433      2.490680      6.688190
  N      -7.011429      2.923514      7.918191
  C      -7.430673      4.179930      8.219052
  N      -8.088632      5.014765      7.438916
  C      -8.327447      4.592387      6.162968
  C      -9.024023      5.446245      5.274657
  C      -9.239368      5.055443      3.970905
  C      -8.748979      3.814247      3.498592
  C      -8.091864      2.949182      4.346310
  C      -7.889599      3.305067      5.703879
  H      -3.399630      3.848542      8.342310
  H      -4.510872      3.285524      7.098423
  H      -3.086823      6.002842      6.888797
  H      -4.633190      5.751500      7.772950
  H      -7.931805      8.135475      3.216176
  H      -7.157435      5.446416     -0.438134
  H      -5.358470      3.814844     -1.051423
  H      -3.439701      3.439344      0.469815
  H      -3.310528      4.620175      2.652880
  H      -0.106097      0.584357      2.841009
  H       0.678132      2.164685      3.000537
  H      -0.686787      2.693420      1.316346
  H      -1.784767      3.105227      2.661996
  H      -7.351940     -0.184431      3.044264
  H      -7.735164      0.799917     -1.401756
  H      -6.134962      1.248562     -3.276346
  H      -3.680204      1.273640     -2.818596
  H      -2.835174      0.939213     -0.528337
  H      -4.502552     -0.405031      4.901912
  H      -3.871202     -1.799299      5.799557
  H      -6.169579     -1.298692      6.499361
  H      -5.057406     -1.025078      7.882501
  H      -7.209486      4.519573      9.235626
  H      -9.357050      6.413411      5.652209
  H      -9.769486      5.715887      3.283734
  H      -8.894166      3.536258      2.453518
  H      -7.731166      1.991572      3.982324
  N      -4.097163      2.444178      4.587910
  H      -4.714959      1.856721      4.016015
  H      -4.503245      3.354486      4.789575
98
Coordinates from ORCA-job orca E -6652.417612021418
  N      -2.486271      3.376547      6.524950
  Mo     -2.454319      1.716011      5.421839
  N      -3.011284      0.063003      6.354618
  C      -2.252671     -0.586210      7.425582
  C      -1.482062      0.446593      8.226338
  N      -0.827485      1.403621      7.314207
  C      -0.599684      2.736991      7.920124
  C      -1.181486      3.827869      7.002168
  C       0.365008      0.859324      6.642845
  C       0.617937      1.644025      5.368259
  N      -0.615217      1.747136      4.569787
  H      -0.510566      4.009153      6.150988
  H      -1.258279      4.779485      7.555583
  H       0.473668      2.899729      8.113061
  H      -1.120319      2.766022      8.886889
  H       1.395328      1.115425      4.790631
  H       1.034662      2.644679      5.600756
  H       0.154434     -0.186252      6.377291
  H       1.244895      0.877865      7.313942
  H      -2.924393     -1.123963      8.117024
  H      -1.579056     -1.354094      6.994544
  H      -2.196464      1.017332      8.834504
  H      -0.753818     -0.033758      8.906403
  C      -3.604921      3.897091      7.299625
  C      -3.957241      5.353208      7.013644
  O      -4.744088      5.478340      5.791915
  C      -4.169882      6.059061      4.717976
  O      -3.004729      6.391632      4.619727
  C      -5.210651      6.316762      3.651159
  N      -6.164885      7.173699      3.982843
  C      -7.085617      7.448489      3.019663
  N      -7.177286      6.912163      1.818782
  C      -6.214094      6.003335      1.480806
  C      -6.279454      5.346829      0.227795
  C      -5.304277      4.435979     -0.123463
  C      -4.221850      4.161072      0.746508
  C      -4.137038      4.775386      1.977133
  C      -5.139410      5.692915      2.376438
  C      -0.289547      1.665750      3.141379
  C      -1.280173      2.311313      2.179434
  O      -2.250804      1.454736      1.535033
  C      -3.125416      0.793907      2.355133
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  C      -4.441769      0.540197      1.820412
  N      -5.352365      0.158872      2.762829
  C      -6.632844      0.062091      2.388899
  N      -7.163693      0.317214      1.194717
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  C      -6.765693      0.856758     -1.100351
  C      -5.905893      1.110307     -2.155183
  C      -4.516288      1.133464     -1.936617
  C      -3.999357      0.936234     -0.663179
  C      -4.851770      0.709909      0.442083
  C      -4.152387     -0.739464      5.902882
  C      -5.343161     -0.689001      6.852496
  O      -5.793147      0.680985      7.018104
  C      -6.871899      1.049764      6.307141
  O      -7.507514      0.323595      5.562831
  C      -7.248228      2.487282      6.578231
  N      -7.044696      2.931747      7.812044
  C      -7.495926      4.181973      8.092847
  N      -8.153405      4.996702      7.290739
  C      -8.355094      4.558900      6.013320
  C      -9.064086      5.383126      5.106535
  C      -9.247689      4.973683      3.803434
  C      -8.709420      3.745388      3.349377
  C      -8.038176      2.908903      4.214751
  C      -7.871382      3.281674      5.572951
  H      -3.381665      3.835119      8.385031
  H      -4.493370      3.271628      7.140632
  H      -3.063719      5.984722      6.922240
  H      -4.613533      5.743124      7.803339
  H      -7.848683      8.181080      3.296712
  H      -7.116225      5.579944     -0.431800
  H      -5.363083      3.910703     -1.078546
  H      -3.466520      3.436472      0.443420
  H      -3.312206      4.559792      2.654796
  H      -0.108321      0.618420      2.829833
  H       0.665312      2.203682      2.992171
  H      -0.732884      2.735582      1.328348
  H      -1.815157      3.126693      2.693548
  H      -7.329299     -0.244368      3.178042
  H      -7.846526      0.805667     -1.240877
  H      -6.303814      1.277607     -3.157873
  H      -3.836610      1.307263     -2.772776
  H      -2.922850      0.958142     -0.511710
  H      -4.469351     -0.405222      4.904581
  H      -3.852858     -1.802032      5.806138
  H      -6.165175     -1.297575      6.453171
  H      -5.092367     -1.027187      7.867087
  H      -7.302013      4.535517      9.110321
  H      -9.435335      6.341744      5.470451
  H      -9.790246      5.609560      3.102756
  H      -8.830957      3.453808      2.305177
  H      -7.646416      1.955580      3.865965
  N      -4.089948      2.443390      4.625902
  H      -4.710561      1.856330      4.054192
  H      -4.492196      3.358260      4.823081
98
Coordinates from ORCA-job orca E -6652.418232277515
  N      -2.501547      3.377361      6.508815
  Mo     -2.465122      1.715453      5.410277
  N      -3.020512      0.064355      6.345901
  C      -2.261024     -0.582110      7.414582
  C      -1.495996      0.452968      8.214841
  N      -0.843091      1.409247      7.303256
  C      -0.619055      2.742561      7.906698
  C      -1.199803      3.829772      6.986372
  C       0.350837      0.866400      6.636191
  C       0.604349      1.647814      5.361728
  N      -0.625568      1.744590      4.562357
  H      -0.528191      4.010553      6.135858
  H      -1.278477      4.781847      7.538015
  H       0.453745      2.907153      8.100801
  H      -1.141177      2.772481      8.872562
  H       1.384174      1.120150      4.786841
  H       1.017247      2.650177      5.592043
  H       0.142707     -0.180199      6.372984
  H       1.229381      0.888776      7.308576
  H      -2.931628     -1.121730      8.105527
  H      -1.585092     -1.347651      6.983768
  H      -2.212983      1.022991      8.820526
  H      -0.767876     -0.024670      8.896700
  C      -3.621889      3.894058      7.283264
  C      -3.976861      5.353062      7.014445
  O      -4.764106      5.498041      5.795317
  C      -4.189409      6.092232      4.729724
  O      -3.018669      6.401880      4.624991
  C      -5.227839      6.356724      3.662380
  N      -6.162031      7.238365      3.984492
  C      -7.079921      7.518217      3.020252
  N      -7.187937      6.966611      1.828000
  C      -6.245379      6.033228      1.500415
  C      -6.329206      5.358824      0.258313
  C      -5.373377      4.423916     -0.082462
  C      -4.291732      4.143132      0.786649
  C      -4.190643      4.773777      2.007520
  C      -5.173925      5.714664      2.396694
  C      -0.294776      1.658372      3.136918
  C      -1.279083      2.303490      2.170458
  O      -2.246953      1.447260      1.523086
  C      -3.125131      0.787559      2.340099
  O      -2.777163      0.463469      3.509375
  C      -4.436534      0.530519      1.794227
  N      -5.355739      0.149298      2.727775
  C      -6.631175      0.044337      2.338851
  N      -7.149819      0.291929      1.137597
  C      -6.243076      0.602653      0.155197
  C      -6.728823      0.820402     -1.155490
  C      -5.858654      1.075525     -2.201257
  C      -4.471956      1.109902     -1.966315
  C      -3.968599      0.920880     -0.686158
  C      -4.832190      0.694370      0.410592
  C      -4.163232     -0.737962      5.905621
  C      -5.335263     -0.695344      6.880495
  O      -5.794620      0.669017      7.068132
  C      -6.882087      1.037035      6.370039
  O      -7.519735      0.312628      5.626035
  C      -7.248679      2.478743      6.630706
  N      -7.061757      2.925327      7.866336
  C      -7.503985      4.181658      8.134229
  N      -8.132571      5.002927      7.315891
  C      -8.313386      4.563804      6.035811
  C      -8.985977      5.397038      5.109977
  C      -9.146062      4.986402      3.804154
  C      -8.621070      3.746273      3.367135
  C      -7.985287      2.901269      4.250742
  C      -7.841650      3.277093      5.610632
  H      -3.398868      3.822761      8.368090
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  H      -3.084459      5.987435      6.933969
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  H      -7.164078      5.598105     -0.401564
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  H      -3.551266      3.400455      0.491804
  H      -3.367436      4.552935      2.685682
  H      -0.115446      0.609708      2.829410
  H       0.661800      2.193427      2.990176
  H      -0.727276      2.726182      1.321661
  H      -1.814982      3.119820      2.681359
  H      -7.336021     -0.252795      3.122892
  H      -7.807506      0.758118     -1.308959
  H      -6.245808      1.234224     -3.209558
  H      -3.783600      1.283774     -2.795350
  H      -2.894003      0.949118     -0.522722
  H      -4.496057     -0.401777      4.912601
  H      -3.862097     -1.799135      5.801605
  H      -6.161551     -1.308811      6.497844
  H      -5.058295     -1.035313      7.887586
  H      -7.329010      4.534886      9.155329
  H      -9.347303      6.363906      5.461614
  H      -9.659185      5.629950      3.088616
  H      -8.723220      3.452817      2.321307
  H      -7.601929      1.940438      3.914533
  N      -4.098913      2.439476      4.608322
  H      -4.713905      1.854100      4.031197
  H      -4.502129      3.353458      4.803539
98
Coordinates from ORCA-job orca E -6652.418572883344
  N      -2.520552      3.372315      6.507257
  Mo     -2.476122      1.710308      5.411317
  N      -3.018052      0.057955      6.350768
  C      -2.250852     -0.582544      7.415564
  C      -1.491536      0.457458      8.212826
  N      -0.847705      1.416670      7.299505
  C      -0.632273      2.751122      7.900836
  C      -1.221904      3.832756      6.981227
  C       0.347575      0.882155      6.630026
  C       0.591740      1.663423      5.354743
  N      -0.639568      1.749471      4.559514
  H      -0.553587      4.017087      6.129103
  H      -1.305128      4.784669      7.531853
  H       0.439704      2.923492      8.092501
  H      -1.152551      2.778214      8.867728
  H       1.373851      1.141239      4.778225
  H       0.997347      2.669059      5.582453
  H       0.146432     -0.166291      6.368987
  H       1.227903      0.912211      7.299550
  H      -2.915196     -1.127223      8.108343
  H      -1.570824     -1.342688      6.982293
  H      -2.210700      1.023492      8.819562
  H      -0.758841     -0.015032      8.893236
  C      -3.644421      3.882080      7.280824
  C      -4.006919      5.340761      7.020934
  O      -4.786756      5.494766      5.798004
  C      -4.202555      6.091997      4.739930
  O      -3.029864      6.396377      4.644374
  C      -5.234181      6.379287      3.671736
  N      -6.143506      7.287416      3.989679
  C      -7.050535      7.590714      3.022181
  N      -7.170038      7.041932      1.830003
  C      -6.254331      6.081013      1.507343
  C      -6.352587      5.407297      0.266053
  C      -5.423262      4.443841     -0.068701
  C      -4.354033      4.133025      0.805687
  C      -4.240290      4.762594      2.025930
  C      -5.196444      5.732728      2.408300
  C      -0.310682      1.664103      3.134625
  C      -1.299220      2.303497      2.170027
  O      -2.261788      1.440721      1.524178
  C      -3.134354      0.774918      2.342172
  O      -2.784338      0.455547      3.512402
  C      -4.442898      0.508061      1.794370
  N      -5.361818      0.122913      2.726115
  C      -6.635792      0.011443      2.334232
  N      -7.153248      0.256223      1.131809
  C      -6.246565      0.573019      0.151740
  C      -6.731633      0.793060     -1.158812
  C      -5.861702      1.060456     -2.201636
  C      -4.475835      1.104645     -1.963772
  C      -3.973264      0.911554     -0.683875
  C      -4.836953      0.672611      0.410268
  C      -4.156501     -0.751631      5.918733
  C      -5.319675     -0.706740      6.904879
  O      -5.786747      0.656235      7.089504
  C      -6.859011      1.025772      6.368324
  O      -7.497016      0.295025      5.631008
  C      -7.235821      2.464275      6.630075
  N      -7.076357      2.904246      7.871968
  C      -7.521801      4.160483      8.135470
  N      -8.123441      4.989720      7.305201
  C      -8.272191      4.558728      6.018247
  C      -8.909630      5.403066      5.077856
  C      -9.037005      5.000326      3.765945
  C      -8.514705      3.755857      3.338142
  C      -7.911771      2.900912      4.234961
  C      -7.800496      3.269872      5.599560
  H      -3.423588      3.805580      8.365822
  H      -4.528558      3.254504      7.110617
  H      -3.117616      5.980770      6.952919
  H      -4.673481      5.708145      7.813788
  H      -7.771697      8.369715      3.285385
  H      -7.176861      5.670161     -0.398247
  H      -5.506496      3.906009     -1.014476
  H      -3.633556      3.369461      0.515053
  H      -3.428892      4.517331      2.710251
  H      -0.127040      0.616118      2.827578
  H       0.642978      2.203492      2.986238
  H      -0.751507      2.730012      1.320683
  H      -1.839217      3.116235      2.681976
  H      -7.341232     -0.284468      3.117547
  H      -7.809377      0.722884     -1.314496
  H      -6.248210      1.221593     -3.209806
  H      -3.787287      1.288591     -2.790472
  H      -2.899126      0.947385     -0.518503
  H      -4.496486     -0.422647      4.925194
  H      -3.851258     -1.811904      5.818935
  H      -6.145902     -1.328635      6.536336
  H      -5.029304     -1.035886      7.911624
  H      -7.372941      4.506871      9.163109
  H      -9.269566      6.372545      5.423456
  H      -9.520937      5.653408      3.039001
  H      -8.590925      3.467577      2.288554
  H      -7.528171      1.938566      3.905389
  N      -4.117738      2.421790      4.614275
  H      -4.728503      1.834078      4.037089
  H      -4.524024      3.334663      4.805167
98
Coordinates from ORCA-job orca E -6652.418931892457
  N      -2.539126      3.369479      6.509181
  Mo     -2.485855      1.708410      5.412538
  N      -3.015968      0.053067      6.353050
  C      -2.240083     -0.584044      7.414454
  C      -1.485480      0.460558      8.210435
  N      -0.850670      1.424564      7.295248
  C      -0.641993      2.760386      7.896924
  C      -1.241680      3.838651      6.979388
  C       0.346841      0.898237      6.622559
  C       0.582420      1.682743      5.347455
  N      -0.652154      1.760942      4.555727
  H      -0.577029      4.027762      6.125422
  H      -1.329034      4.789989      7.530482
  H       0.429361      2.939709      8.085869
  H      -1.159699      2.783639      8.865313
  H       1.366692      1.166959      4.768066
  H       0.981763      2.690902      5.575594
  H       0.152352     -0.151332      6.361038
  H       1.228487      0.933812      7.290152
  H      -2.898013     -1.134503      8.108797
  H      -1.555891     -1.338548      6.977762
  H      -2.206737      1.021575      8.819315
  H      -0.747674     -0.007203      8.888681
  C      -3.664390      3.869601      7.286589
  C      -4.029648      5.328871      7.036390
  O      -4.802225      5.492565      5.809839
  C      -4.208089      6.092802      4.759259
  O      -3.031921      6.385183      4.669737
  C      -5.231327      6.400372      3.688300
  N      -6.119230      7.330330      4.003075
  C      -7.013974      7.656970      3.031310
  N      -7.138343      7.115801      1.836095
  C      -6.245864      6.131919      1.517032
  C      -6.351912      5.464334      0.272903
  C      -5.447891      4.474755     -0.055786
  C      -4.396847      4.129740      0.827977
  C      -4.275778      4.753908      2.050275
  C      -5.205693      5.751866      2.425539
  C      -0.327795      1.679571      3.129311
  C      -1.324260      2.314201      2.169319
  O      -2.282446      1.444250      1.526504
  C      -3.146361      0.769251      2.346368
  O      -2.791261      0.453356      3.515935
  C      -4.453732      0.490948      1.801511
  N      -5.366917      0.097879      2.735616
  C      -6.641709     -0.020694      2.348401
  N      -7.165075      0.225190      1.148727
  C      -6.264080      0.551346      0.166396
  C      -6.756273      0.776796     -1.140571
  C      -5.892530      1.053536     -2.186078
  C      -4.505765      1.101517     -1.954543
  C      -3.996312      0.903756     -0.678043
  C      -4.853802      0.656409      0.419155
  C      -4.155444     -0.759787      5.928370
  C      -5.310939     -0.721667      6.923880
  O      -5.784079      0.638898      7.111688
  C      -6.849001      1.007204      6.378536
  O      -7.472819      0.277896      5.627901
  C      -7.223216      2.448729      6.624840
  N      -7.094580      2.893356      7.868583
  C      -7.540844      4.153165      8.114140
  N      -8.112532      4.982936      7.263451
  C      -8.229066      4.546794      5.974830
  C      -8.832881      5.391188      5.012387
  C      -8.930089      4.980798      3.700108
  C      -8.410433      3.727749      3.294342
  C      -7.837795      2.873996      4.211833
  C      -7.757069      3.251858      5.576059
  H      -3.445230      3.785714      8.371551
  H      -4.546548      3.240682      7.110324
  H      -3.141504      5.971622      6.979465
  H      -4.701560      5.687920      7.828166
  H      -7.720229      8.449715      3.293947
  H      -7.162069      5.752294     -0.398351
  H      -5.536879      3.942151     -1.004126
  H      -3.695341      3.346889      0.541772
  H      -3.479760      4.481958      2.742741
  H      -0.139348      0.633113      2.819789
  H       0.622299      2.224477      2.978231
  H      -0.783632      2.746144      1.318232
  H      -1.868160      3.122272      2.684635
  H      -7.342403     -0.324137      3.133330
  H      -7.834462      0.703597     -1.291170
  H      -6.284490      1.219048     -3.191430
  H      -3.821813      1.292675     -2.783416
  H      -2.921523      0.943089     -0.517861
  H      -4.504715     -0.430467      4.938116
  H      -3.846990     -1.818685      5.823682
  H      -6.136283     -1.348937      6.562475
  H      -5.010927     -1.047846      7.928634
  H      -7.421118      4.502097      9.144749
  H      -9.192643      6.366342      5.341927
  H      -9.387553      5.633977      2.956339
  H      -8.464511      3.431739      2.245497
  H      -7.455404      1.905589      3.899007
  N      -4.136127      2.409019      4.622571
  H      -4.742768      1.819889      4.042424
  H      -4.546241      3.320870      4.811209
98
Coordinates from ORCA-job orca E -6652.419281876856
  N      -2.545344      3.367994      6.515612
  Mo     -2.488742      1.707131      5.417943
  N      -3.010393      0.050122      6.360529
  C      -2.225107     -0.584783      7.418934
  C      -1.471113      0.463886      8.211774
  N      -0.843861      1.430343      7.292082
  C      -0.636204      2.768223      7.892979
  C      -1.246220      3.844471      6.978323
  C       0.354037      0.907812      6.614978
  C       0.580982      1.694782      5.338947
  N      -0.659192      1.768865      4.552564
  H      -0.587285      4.037186      6.120658
  H      -1.334321      4.795508      7.530181
  H       0.435531      2.951458      8.075980
  H      -1.148229      2.789784      8.864479
  H       1.364966      1.183280      4.755239
  H       0.977656      2.704343      5.566845
  H       0.162582     -0.142328      6.353490
  H       1.237700      0.946517      7.279788
  H      -2.876504     -1.139138      8.116335
  H      -1.538812     -1.335359      6.978442
  H      -2.192431      1.022567      8.822753
  H      -0.728355      0.000256      8.887543
  C      -3.667599      3.858502      7.303053
  C      -4.037218      5.317147      7.060845
  O      -4.804030      5.484826      5.830832
  C      -4.203970      6.084831      4.783918
  O      -3.026448      6.372846      4.697604
  C      -5.223311      6.412559      3.714581
  N      -6.088761      7.362321      4.032617
  C      -6.976783      7.712286      3.062065
  N      -7.108833      7.183053      1.862068
  C      -6.239854      6.178856      1.539765
  C      -6.357069      5.521440      0.290910
  C      -5.481468      4.506002     -0.036999
  C      -4.448795      4.122289      0.852713
  C      -4.316184      4.738224      2.078018
  C      -5.216191      5.764087      2.451442
  C      -0.343018      1.690468      3.123171
  C      -1.347945      2.324608      2.170562
  O      -2.306849      1.451477      1.533039
  C      -3.161558      0.767673      2.355733
  O      -2.799369      0.451557      3.523025
  C      -4.469192      0.480912      1.815717
  N      -5.373825      0.071589      2.751391
  C      -6.649921     -0.054775      2.370719
  N      -7.182640      0.200466      1.177106
  C      -6.289986      0.543834      0.192641
  C      -6.792369      0.780894     -1.108424
  C      -5.937369      1.072519     -2.157051
  C      -4.549075      1.122142     -1.935086
  C      -4.029689      0.913236     -0.664331
  C      -4.878458      0.653689      0.436802
  C      -4.155654     -0.762118      5.945340
  C      -5.304953     -0.725340      6.947906
  O      -5.784124      0.634214      7.127813
  C      -6.843763      0.991914      6.381095
  O      -7.456131      0.253470      5.630256
  C      -7.220597      2.436817      6.600610
  N      -7.129372      2.895629      7.842347
  C      -7.582173      4.158845      8.058690
  N      -8.122207      4.980710      7.180052
  C      -8.200069      4.529435      5.893612
  C      -8.767456      5.364552      4.901076
  C      -8.828136      4.935967      3.592220
  C      -8.304822      3.674009      3.219816
  C      -7.764094      2.830885      4.165861
  C      -7.722094      3.227622      5.526418
  H      -3.445566      3.768794      8.387185
  H      -4.548337      3.227577      7.126074
  H      -3.151354      5.963876      7.012649
  H      -4.714258      5.668105      7.851369
  H      -7.670983      8.513347      3.331008
  H      -7.153970      5.836441     -0.384049
  H      -5.579140      3.981194     -0.989122
  H      -3.768910      3.319943      0.567641
  H      -3.534841      4.436809      2.775007
  H      -0.154976      0.645006      2.809962
  H       0.605339      2.237143      2.967261
  H      -0.815189      2.760360      1.316372
  H      -1.891306      3.129874      2.690727
  H      -7.343326     -0.373529      3.156478
  H      -7.871458      0.704343     -1.251915
  H      -6.337151      1.247271     -3.157734
  H      -3.871601      1.323452     -2.766864
  H      -2.953860      0.954126     -0.511923
  H      -4.512389     -0.432820      4.958079
  H      -3.848480     -1.821151      5.836998
  H      -6.128307     -1.360743      6.595976
  H      -4.997679     -1.042425      7.953229
  H      -7.496432      4.518758      9.088825
  H      -9.131731      6.346237      5.205505
  H      -9.258503      5.581734      2.826077
  H      -8.332000      3.361676      2.174623
  H      -7.377017      1.856397      3.878216
  N      -4.148083      2.401733      4.639519
  H      -4.755907      1.811803      4.059858
  H      -4.559843      3.313582      4.828411
98
Coordinates from ORCA-job orca E -6652.419586854741
  N      -2.544710      3.366643      6.515710
  Mo     -2.486475      1.704472      5.419972
  N      -3.005713      0.048299      6.364909
  C      -2.217389     -0.584718      7.422275
  C      -1.463890      0.465834      8.213058
  N      -0.839206      1.432238      7.291377
  C      -0.632648      2.770890      7.890963
  C      -1.245724      3.845349      6.976511
  C       0.359016      0.910939      6.613474
  C       0.582747      1.696780      5.336064
  N      -0.658874      1.767702      4.551670
  H      -0.588646      4.038906      6.117681
  H      -1.334435      4.796500      7.527993
  H       0.439082      2.955664      8.072181
  H      -1.143050      2.792343      8.863318
  H       1.366810      1.186358      4.751603
  H       0.977805      2.707314      5.562220
  H       0.168975     -0.139820      6.353524
  H       1.243244      0.952051      7.277266
  H      -2.866290     -1.140234      8.120951
  H      -1.530329     -1.333882      6.980806
  H      -2.185415      1.024292      8.823995
  H      -0.719569      0.004318      8.888450
  C      -3.666001      3.852918      7.307385
  C      -4.036364      5.313149      7.076724
  O      -4.801566      5.493020      5.847445
  C      -4.198628      6.095935      4.804339
  O      -3.018563      6.372632      4.716023
  C      -5.217302      6.440664      3.739443
  N      -6.059159      7.410544      4.059837
  C      -6.946223      7.776386      3.094137
  N      -7.096378      7.247988      1.895956
  C      -6.251708      6.223890      1.571334
  C      -6.390726      5.565820      0.325106
  C      -5.542172      4.527845     -0.003378
  C      -4.515523      4.121011      0.883037
  C      -4.361736      4.738049      2.105348
  C      -5.233701      5.787557      2.479018
  C      -0.346223      1.689382      3.121422
  C      -1.354631      2.323545      2.172178
  O      -2.314303      1.450094      1.536234
  C      -3.163343      0.760361      2.359733
  O      -2.797512      0.445071      3.525996
  C      -4.469479      0.464489      1.820921
  N      -5.368155      0.041415      2.756138
  C      -6.643454     -0.096373      2.376923
  N      -7.181001      0.159668      1.185665
  C      -6.293725      0.517376      0.201434
  C      -6.801262      0.758111     -1.096937
  C      -5.951485      1.064312     -2.145612
  C      -4.563163      1.124536     -1.926587
  C      -4.038935      0.912196     -0.658365
  C      -4.882835      0.639388      0.443346
  C      -4.151673     -0.764762      5.953385
  C      -5.300480     -0.722049      6.956464
  O      -5.785727      0.637301      7.124401
  C      -6.843083      0.986649      6.369803
  O      -7.449666      0.241389      5.621077
  C      -7.223879      2.432641      6.574810
  N      -7.150814      2.899195      7.814752
  C      -7.604831      4.164686      8.015647
  N      -8.126179      4.983083      7.122749
  C      -8.184238      4.523850      5.838035
  C      -8.728306      5.355882      4.829983
  C      -8.770708      4.918126      3.523451
  C      -8.252739      3.648868      3.169221
  C      -7.733181      2.809427      4.130192
  C      -7.707945      3.216954      5.487862
  H      -3.442559      3.756210      8.390647
  H      -4.547034      3.223007      7.128083
  H      -3.151154      5.961337      7.036774
  H      -4.715728      5.655900      7.868990
  H      -7.621900      8.592314      3.365665
  H      -7.182966      5.897971     -0.347128
  H      -5.656742      4.002656     -0.953395
  H      -3.856678      3.301472      0.597791
  H      -3.585510      4.418606      2.800082
  H      -0.159258      0.644027      2.807379
  H       0.601609      2.236130      2.963079
  H      -0.825056      2.761252      1.317007
  H      -1.897400      3.127554      2.694873
  H      -7.332205     -0.426218      3.162157
  H      -7.879906      0.672444     -1.238350
  H      -6.355185      1.242035     -3.144198
  H      -3.889358      1.336626     -2.758664
  H      -2.963150      0.961425     -0.508404
  H      -4.508006     -0.439948      4.964473
  H      -3.845712     -1.824570      5.849395
  H      -6.121583     -1.364482      6.612279
  H      -4.990407     -1.027888      7.964375
  H      -7.536751      4.530179      9.045098
  H      -9.090300      6.342461      5.121002
  H      -9.182893      5.562040      2.745841
  H      -8.267579      3.327731      2.126480
  H      -7.349717      1.829627      3.856344
  N      -4.148372      2.395190      4.643099
  H      -4.752863      1.805934      4.059718
  H      -4.561588      3.306530      4.830864
98
Coordinates from ORCA-job orca E -6652.419758508491
  N      -2.517124      3.365256      6.514684
  Mo     -2.469024      1.699494      5.421710
  N      -2.999411      0.050440      6.373232
  C      -2.212374     -0.584684      7.430834
  C      -1.449889      0.462658      8.217721
  N      -0.820130      1.423235      7.293013
  C      -0.605984      2.762107      7.889653
  C      -1.215309      3.838088      6.974490
  C       0.375264      0.894335      6.614910
  C       0.601086      1.676033      5.334688
  N      -0.641591      1.752649      4.552134
  H      -0.559101      4.028409      6.114454
  H      -1.299109      4.789801      7.525460
  H       0.466858      2.941076      8.069113
  H      -1.114799      2.787610      8.862749
  H       1.381211      1.160750      4.749455
  H       1.001765      2.684764      5.558026
  H       0.179492     -0.156113      6.358039
  H       1.259974      0.932914      7.277876
  H      -2.863006     -1.134921      8.131858
  H      -1.531272     -1.338636      6.989061
  H      -2.166873      1.027552      8.828077
  H      -0.707312     -0.001559      8.892808
  C      -3.633678      3.853908      7.312716
  C      -4.001558      5.317262      7.096568
  O      -4.771871      5.511413      5.873007
  C      -4.179504      6.127224      4.832297
  O      -3.001999      6.412800      4.737129
  C      -5.208639      6.472156      3.777174
  N      -6.044376      7.443621      4.108994
  C      -6.949933      7.805367      3.158796
  N      -7.118156      7.276253      1.963454
  C      -6.276925      6.252921      1.626339
  C      -6.436389      5.592696      0.383968
  C      -5.597945      4.549700      0.046240
  C      -4.561048      4.139650      0.918855
  C      -4.385545      4.761067      2.136154
  C      -5.246223      5.816644      2.518983
  C      -0.334567      1.675346      3.120494
  C      -1.346350      2.315942      2.178179
  O      -2.312243      1.448603      1.542781
  C      -3.154046      0.749956      2.364925
  O      -2.784988      0.434608      3.530008
  C      -4.457292      0.441224      1.825992
  N      -5.346056     -0.010114      2.757264
  C      -6.619347     -0.165077      2.378601
  N      -7.165021      0.101071      1.193394
  C      -6.286959      0.489295      0.212515
  C      -6.803244      0.748154     -1.078812
  C      -5.962090      1.084541     -2.125173
  C      -4.573726      1.157661     -1.911046
  C      -4.041370      0.929748     -0.648807
  C      -4.877209      0.628216      0.451582
  C      -4.151675     -0.757374      5.967927
  C      -5.303950     -0.690344      6.965731
  O      -5.798332      0.670941      7.094639
  C      -6.870356      0.993477      6.347733
  O      -7.489780      0.223829      5.635134
  C      -7.259639      2.441307      6.525994
  N      -7.174184      2.933782      7.754759
  C      -7.619457      4.206212      7.931602
  N      -8.131493      5.012429      7.022944
  C      -8.198764      4.527155      5.748248
  C      -8.723172      5.349772      4.722210
  C      -8.779882      4.884066      3.426170
  C      -8.302830      3.591580      3.101218
  C      -7.799553      2.762793      4.079891
  C      -7.749619      3.204091      5.426181
  H      -3.406005      3.749195      8.394274
  H      -4.518547      3.228594      7.134780
  H      -3.116944      5.966555      7.062372
  H      -4.680155      5.650856      7.893937
  H      -7.619908      8.623214      3.439528
  H      -7.237500      5.925778     -0.277208
  H      -5.728525      4.022568     -0.900536
  H      -3.910397      3.316224      0.627362
  H      -3.600623      4.437943      2.819328
  H      -0.153698      0.630113      2.802755
  H       0.614680      2.218586      2.959358
  H      -0.820083      2.755739      1.322066
  H      -1.884208      3.119619      2.706742
  H      -7.300684     -0.516890      3.160496
  H      -7.881303      0.651504     -1.217031
  H      -6.372489      1.276195     -3.118444
  H      -3.906079      1.392439     -2.741989
  H      -2.965766      0.990439     -0.502485
  H      -4.500378     -0.443563      4.972743
  H      -3.855221     -1.821122      5.878855
  H      -6.121299     -1.346503      6.639297
  H      -4.993945     -0.966576      7.982331
  H      -7.548449      4.590416      8.953914
  H      -9.059978      6.351443      4.991045
  H      -9.176189      5.522776      2.635904
  H      -8.336176      3.244698      2.067415
  H      -7.446933      1.765870      3.827745
  N      -4.128392      2.395342      4.643676
  H      -4.727826      1.811167      4.051792
  H      -4.538676      3.308560      4.826381
98
Coordinates from ORCA-job orca E -6652.420031403423
  N      -2.551628      3.360587      6.516661
  Mo     -2.488751      1.695543      5.423505
  N      -2.999807      0.041413      6.377596
  C      -2.202833     -0.586531      7.431175
  C      -1.449026      0.467745      8.216476
  N      -0.832464      1.435469      7.290994
  C      -0.631707      2.776085      7.887890
  C      -1.253985      3.845676      6.974641
  C       0.366255      0.919657      6.609627
  C       0.580847      1.703540      5.329180
  N      -0.664080      1.767411      4.550332
  H      -0.601063      4.041882      6.113328
  H      -1.346192      4.796778      7.525297
  H       0.439599      2.966835      8.064695
  H      -1.138458      2.795676      8.862214
  H       1.364564      1.195748      4.742022
  H       0.971373      2.716519      5.551482
  H       0.180963     -0.132753      6.352828
  H       1.252404      0.967419      7.270134
  H      -2.845832     -1.144014      8.133810
  H      -1.515544     -1.333122      6.986155
  H      -2.169844      1.024400      8.829861
  H      -0.699622      0.010330      8.888749
  C      -3.673256      3.842896      7.311045
  C      -4.040681      5.306528      7.095272
  O      -4.801003      5.505191      5.866156
  C      -4.192322      6.116451      4.832165
  O      -3.009763      6.383680      4.748077
  C      -5.206942      6.485189      3.771233
  N      -6.017752      7.480258      4.094907
  C      -6.897955      7.872972      3.133143
  N      -7.065297      7.352385      1.933842
  C      -6.250376      6.305436      1.604941
  C      -6.410554      5.655544      0.357218
  C      -5.595892      4.591815      0.025659
  C      -4.582054      4.150060      0.909948
  C      -4.406511      4.760757      2.132741
  C      -5.244983      5.836320      2.509706
  C      -0.360012      1.695327      3.118263
  C      -1.380908      2.326754      2.179919
  O      -2.338799      1.450179      1.545282
  C      -3.171447      0.741491      2.368096
  O      -2.796964      0.429219      3.532365
  C      -4.473137      0.422549      1.831349
  N      -5.357402     -0.035260      2.763859
  C      -6.630920     -0.195202      2.387927
  N      -7.181230      0.073491      1.205346
  C      -6.308007      0.470198      0.223815
  C      -6.829513      0.732680     -1.064701
  C      -5.993132      1.077764     -2.112121
  C      -4.604544      1.156517     -1.901794
  C      -4.067144      0.924999     -0.642353
  C      -4.897944      0.612965      0.458965
  C      -4.145964     -0.777254      5.979224
  C      -5.290548     -0.720402      6.985719
  O      -5.788313      0.637909      7.122435
  C      -6.852383      0.963657      6.367393
  O      -7.466034      0.196806      5.646939
  C      -7.235096      2.413551      6.540410
  N      -7.173899      2.903114      7.771873
  C      -7.616611      4.177349      7.941719
  N      -8.105399      4.987598      7.023748
  C      -8.144900      4.505872      5.746515
  C      -8.643238      5.332621      4.710800
  C      -8.670032      4.870684      3.412355
  C      -8.187311      3.578265      3.094671
  C      -7.710132      2.745054      4.082616
  C      -7.693773      3.181782      5.431342
  H      -3.449429      3.737218      8.393457
  H      -4.556209      3.216450      7.127075
  H      -3.155459      5.955390      7.068430
  H      -4.723592      5.639203      7.888875
  H      -7.544654      8.711740      3.406266
  H      -7.192190      6.014381     -0.313758
  H      -5.726981      4.074024     -0.926212
  H      -3.949223      3.311382      0.622083
  H      -3.639879      4.413577      2.825105
  H      -0.169161      0.652241      2.799510
  H       0.583107      2.248655      2.955230
  H      -0.861052      2.773511      1.323557
  H      -1.926222      3.123646      2.711152
  H      -7.308272     -0.553414      3.170304
  H      -7.907594      0.632820     -1.199827
  H      -6.407472      1.272229     -3.103197
  H      -3.940674      1.398717     -2.733627
  H      -2.991426      0.990719     -0.498901
  H      -4.504061     -0.465798      4.986662
  H      -3.840541     -1.838288      5.888587
  H      -6.107428     -1.378728      6.662002
  H      -4.971804     -0.997652      7.999390
  H      -7.568325      4.558440      8.966583
  H      -8.984188      6.334207      4.974640
  H      -9.045907      5.512707      2.614926
  H      -8.193767      3.235688      2.058846
  H      -7.352192      1.748593      3.835859
  N      -4.156037      2.375341      4.647831
  H      -4.753039      1.785669      4.059092
  H      -4.570765      3.287288      4.826782
98
Coordinates from ORCA-job orca E -6652.420217110294
  N      -2.538453      3.362810      6.518656
  Mo     -2.479121      1.695762      5.428781
  N      -2.994066      0.043568      6.383924
  C      -2.198956     -0.583757      7.438630
  C      -1.442772      0.470598      8.221049
  N      -0.824478      1.434742      7.292995
  C      -0.618572      2.775495      7.887212
  C      -1.239086      3.845166      6.973556
  C       0.371989      0.913758      6.611687
  C       0.588390      1.694496      5.329937
  N      -0.656891      1.760663      4.553188
  H      -0.587294      4.038380      6.110633
  H      -1.327915      4.797144      7.523053
  H       0.453760      2.963336      8.061280
  H      -1.122929      2.798132      8.862661
  H       1.369837      1.183198      4.742785
  H       0.982012      2.706768      5.550067
  H       0.182698     -0.138454      6.356954
  H       1.258768      0.959766      7.271415
  H      -2.843275     -1.138373      8.142421
  H      -1.513189     -1.332850      6.995307
  H      -2.162215      1.030276      8.833289
  H      -0.694069      0.013083      8.894118
  C      -3.656620      3.843957      7.318443
  C      -4.022170      5.308629      7.110195
  O      -4.785391      5.512917      5.884101
  C      -4.175517      6.122954      4.850503
  O      -2.991459      6.382559      4.764483
  C      -5.190940      6.506521      3.796046
  N      -5.985477      7.513563      4.123942
  C      -6.866031      7.918277      3.167421
  N      -7.051648      7.395178      1.971760
  C      -6.252989      6.336755      1.638661
  C      -6.429453      5.688651      0.392260
  C      -5.629500      4.615541      0.055065
  C      -4.615699      4.160983      0.932874
  C      -4.424145      4.769977      2.154279
  C      -5.246386      5.856430      2.536089
  C      -0.357701      1.687660      3.120429
  C      -1.379410      2.325436      2.187192
  O      -2.343466      1.455204      1.553331
  C      -3.170386      0.739737      2.375950
  O      -2.790838      0.422674      3.537037
  C      -4.472610      0.415745      1.842287
  N      -5.346662     -0.064174      2.773476
  C      -6.619433     -0.238033      2.401063
  N      -7.178905      0.038649      1.224503
  C      -6.315528      0.459479      0.244113
  C      -6.845928      0.729215     -1.039311
  C      -6.018160      1.091740     -2.087664
  C      -4.629246      1.181182     -1.883718
  C      -4.083527      0.944704     -0.628765
  C      -4.905837      0.614906      0.473843
  C      -4.139736     -0.774797      5.984565
  C      -5.289375     -0.708771      6.984781
  O      -5.790594      0.649430      7.104051
  C      -6.861117      0.959998      6.352245
  O      -7.475205      0.181354      5.644846
  C      -7.245163      2.412113      6.503010
  N      -7.184856      2.919714      7.727207
  C      -7.628621      4.196004      7.878147
  N      -8.112254      4.994391      6.947147
  C      -8.152093      4.493346      5.677326
  C      -8.648833      5.305499      4.629346
  C      -8.679436      4.822944      3.338469
  C      -8.204792      3.522502      3.041208
  C      -7.729638      2.702924      4.041687
  C      -7.706115      3.162592      5.382908
  H      -3.429182      3.733667      8.399762
  H      -4.541260      3.219996      7.135462
  H      -3.136044      5.956152      7.083491
  H      -4.702278      5.638977      7.907300
  H      -7.496585      8.768633      3.442484
  H      -7.210956      6.057343     -0.273528
  H      -5.773593      4.099658     -0.895835
  H      -3.996468      3.313183      0.641378
  H      -3.656805      4.412705      2.840857
  H      -0.173314      0.643839      2.800469
  H       0.587276      2.236783      2.954450
  H      -0.860704      2.772548      1.330262
  H      -1.919545      3.122893      2.722703
  H      -7.286998     -0.623201      3.179536
  H      -7.923581      0.619303     -1.170365
  H      -6.439301      1.290707     -3.074990
  H      -3.971778      1.436364     -2.716773
  H      -3.007745      1.018966     -0.490081
  H      -4.491958     -0.469641      4.987635
  H      -3.835926     -1.836923      5.902976
  H      -6.103739     -1.372019      6.664455
  H      -4.974442     -0.974624      8.002730
  H      -7.581360      4.592086      8.897398
  H      -8.986556      6.312013      4.878016
  H      -9.054514      5.454162      2.532086
  H      -8.216023      3.162775      2.011196
  H      -7.379631      1.699555      3.811016
  N      -4.140564      2.381777      4.646396
  H      -4.741671      1.793056      4.061334
  H      -4.549376      3.297310      4.821152
98
Coordinates from ORCA-job orca E -6652.420329963213
  N      -2.551507      3.362022      6.515781
  Mo     -2.484019      1.693881      5.427510
  N      -2.994584      0.040053      6.383292
  C      -2.197959     -0.584291      7.439829
  C      -1.445166      0.473056      8.222262
  N      -0.830048      1.439519      7.293791
  C      -0.629342      2.781834      7.887366
  C      -1.253418      3.849118      6.972408
  C       0.368805      0.922380      6.612859
  C       0.584016      1.704476      5.331201
  N      -0.661686      1.768285      4.553998
  H      -0.601224      4.043681      6.109989
  H      -1.345712      4.801328      7.520950
  H       0.442235      2.974112      8.061799
  H      -1.134023      2.803147      8.862673
  H       1.366722      1.195113      4.743893
  H       0.975360      2.717601      5.552238
  H       0.183204     -0.130400      6.357747
  H       1.255159      0.971115      7.273145
  H      -2.841411     -1.139899      8.143742
  H      -1.509735     -1.332156      6.997921
  H      -2.166541      1.030225      8.834495
  H      -0.694900      0.018275      8.895635
  C      -3.672568      3.838745      7.313857
  C      -4.036434      5.303587      7.105313
  O      -4.791314      5.508697      5.873910
  C      -4.171361      6.118666      4.845681
  O      -2.985793      6.374750      4.769851
  C      -5.176638      6.512875      3.785484
  N      -5.965998      7.524975      4.110732
  C      -6.837253      7.939108      3.149259
  N      -7.020005      7.417953      1.952035
  C      -6.226768      6.354261      1.621728
  C      -6.398579      5.711756      0.371683
  C      -5.604780      4.633224      0.037056
  C      -4.603214      4.165800      0.922015
  C      -4.415099      4.770190      2.146345
  C      -5.230034      5.863811      2.524631
  C      -0.364375      1.702454      3.120153
  C      -1.392721      2.337765      2.191761
  O      -2.352741      1.463804      1.556501
  C      -3.168078      0.732118      2.376184
  O      -2.783530      0.415142      3.535357
  C      -4.465559      0.388135      1.842289
  N      -5.323757     -0.128460      2.768737
  C      -6.593218     -0.328674      2.398420
  N      -7.165223     -0.041130      1.230418
  C      -6.316877      0.418558      0.254138
  C      -6.860274      0.702182     -1.020837
  C      -6.045592      1.096523     -2.068003
  C      -4.657060      1.205435     -1.871413
  C      -4.099539      0.959529     -0.623403
  C      -4.909145      0.598422      0.478828
  C      -4.138852     -0.781544      5.983419
  C      -5.292554     -0.715386      6.979001
  O      -5.789731      0.644121      7.097031
  C      -6.860486      0.957847      6.347469
  O      -7.473507      0.183577      5.634224
  C      -7.243555      2.409383      6.506623
  N      -7.184885      2.908731      7.734373
  C      -7.626605      4.184862      7.893012
  N      -8.104016      4.991429      6.965819
  C      -8.143401      4.498361      5.692804
  C      -8.635896      5.319169      4.649437
  C      -8.667990      4.844064      3.355717
  C      -8.200587      3.542285      3.051431
  C      -7.730002      2.714194      4.047372
  C      -7.702664      3.167343      5.390988
  H      -3.450598      3.725518      8.396160
  H      -4.556011      3.215124      7.124500
  H      -3.149883      5.950563      7.083975
  H      -4.720443      5.633980      7.898949
  H      -7.461176      8.795873      3.420916
  H      -7.171641      6.089364     -0.298948
  H      -5.745954      4.122192     -0.916971
  H      -3.991307      3.311542      0.633060
  H      -3.655622      4.403383      2.836619
  H      -0.173834      0.661031      2.795861
  H       0.576764      2.258331      2.954349
  H      -0.879764      2.792383      1.335308
  H      -1.937085      3.128738      2.732483
  H      -7.246803     -0.749728      3.170718
  H      -7.936668      0.575359     -1.147303
  H      -6.476445      1.304366     -3.049307
  H      -4.009310      1.484964     -2.704289
  H      -3.024371      1.050264     -0.490083
  H      -4.489176     -0.478735      4.984930
  H      -3.833028     -1.843269      5.904395
  H      -6.107199     -1.376221      6.654285
  H      -4.982724     -0.983044      7.998031
  H      -7.580523      4.574118      8.914967
  H      -8.971234      6.324942      4.904197
  H      -9.042658      5.481292      2.553759
  H      -8.215793      3.187595      2.019710
  H      -7.387758      1.709048      3.811731
  N      -4.144815      2.374398      4.637870
  H      -4.742822      1.784709      4.050467
  H      -4.557428      3.288825      4.811106
98
Coordinates from ORCA-job orca E -6652.420425443679
  N      -2.554606      3.359331      6.516025
  Mo     -2.487755      1.689339      5.430171
  N      -2.990507      0.038489      6.395832
  C      -2.186150     -0.580993      7.448802
  C      -1.429900      0.478366      8.224396
  N      -0.821866      1.444025      7.291436
  C      -0.624685      2.788229      7.880808
  C      -1.257304      3.851351      6.967478
  C       0.374846      0.930013      6.605490
  C       0.580574      1.708630      5.320275
  N      -0.668852      1.768021      4.550528
  H      -0.609707      4.047870      6.102220
  H      -1.350952      4.803455      7.515558
  H       0.446720      2.985704      8.049785
  H      -1.124915      2.809007      8.858451
  H       1.360507      1.198758      4.729780
  H       0.971089      2.723179      5.535668
  H       0.191975     -0.124266      6.354672
  H       1.264715      0.984300      7.260502
  H      -2.824682     -1.136063      8.157493
  H      -1.499923     -1.328692      7.004012
  H      -2.147943      1.035709      8.840334
  H      -0.675001      0.025485      8.893655
  C      -3.677437      3.835079      7.312230
  C      -4.042953      5.302050      7.115948
  O      -4.787538      5.523505      5.880883
  C      -4.163198      6.155566      4.868486
  O      -2.978158      6.417520      4.804735
  C      -5.159899      6.554832      3.801978
  N      -5.946493      7.569914      4.123207
  C      -6.810972      7.987870      3.156959
  N      -6.986492      7.470199      1.957221
  C      -6.194778      6.404579      1.630732
  C      -6.360787      5.764724      0.378698
  C      -5.571367      4.681543      0.049458
  C      -4.580956      4.205898      0.942362
  C      -4.398461      4.808352      2.168397
  C      -5.208265      5.907368      2.540477
  C      -0.379634      1.704290      3.115371
  C      -1.417377      2.334370      2.194278
  O      -2.377530      1.456503      1.564508
  C      -3.181291      0.715813      2.386356
  O      -2.790107      0.404023      3.544864
  C      -4.477717      0.360579      1.857485
  N      -5.324925     -0.168936      2.786423
  C      -6.596888     -0.369044      2.425965
  N      -7.182281     -0.066460      1.268499
  C      -6.345354      0.405711      0.288810
  C      -6.904488      0.710357     -0.974449
  C      -6.102508      1.120782     -2.025261
  C      -4.711701      1.225498     -1.844053
  C      -4.138999      0.960226     -0.606817
  C      -4.935279      0.584022      0.500169
  C      -4.128622     -0.793615      6.001557
  C      -5.283672     -0.723327      6.995851
  O      -5.796160      0.632610      7.095411
  C      -6.864027      0.930247      6.335030
  O      -7.471901      0.142578      5.632200
  C      -7.257903      2.381004      6.477215
  N      -7.211051      2.892487      7.700323
  C      -7.651382      4.171289      7.841066
  N      -8.114097      4.970284      6.900234
  C      -8.138732      4.465025      5.631711
  C      -8.607217      5.280234      4.573007
  C      -8.624536      4.792509      3.283767
  C      -8.167698      3.482533      2.999536
  C      -7.719445      2.660260      4.010444
  C      -7.703585      3.128322      5.349171
  H      -3.458757      3.714079      8.394288
  H      -4.560482      3.213212      7.115334
  H      -3.158921      5.952680      7.112100
  H      -4.735621      5.620137      7.907520
  H      -7.430198      8.849654      3.424057
  H      -7.125803      6.148183     -0.297848
  H      -5.707348      4.173804     -0.907118
  H      -3.973882      3.347308      0.657696
  H      -3.648933      4.433462      2.865057
  H      -0.185428      0.663962      2.790043
  H       0.557502      2.265245      2.943994
  H      -0.912440      2.792352      1.334938
  H      -1.962381      3.121751      2.739197
  H      -7.243036     -0.794120      3.201552
  H      -7.982373      0.585950     -1.089699
  H      -6.545294      1.344250     -2.997765
  H      -4.073955      1.517081     -2.680505
  H      -3.062409      1.049117     -0.485355
  H      -4.477700     -0.504744      4.998669
  H      -3.816058     -1.854214      5.935451
  H      -6.091747     -1.396931      6.681542
  H      -4.970090     -0.972583      8.018319
  H      -7.618095      4.569833      8.859851
  H      -8.936794      6.291591      4.812523
  H      -8.982043      5.425968      2.470987
  H      -8.173967      3.117003      1.971627
  H      -7.384897      1.649245      3.789568
  N      -4.151293      2.365972      4.642362
  H      -4.745236      1.779513      4.049385
  H      -4.563481      3.280824      4.811817
98
Coordinates from ORCA-job orca E -6652.420506693744
  N      -2.558903      3.358953      6.512773
  Mo     -2.485339      1.686301      5.432402
  N      -2.986677      0.036080      6.399949
  C      -2.183712     -0.577729      7.457759
  C      -1.430807      0.486514      8.230098
  N      -0.823125      1.449400      7.293356
  C      -0.626912      2.796315      7.878139
  C      -1.262558      3.856026      6.962275
  C       0.375187      0.933332      6.610996
  C       0.581996      1.708510      5.323841
  N      -0.667695      1.765577      4.553993
  H      -0.615965      4.052595      6.096262
  H      -1.358012      4.809122      7.508483
  H       0.444469      2.995995      8.044918
  H      -1.125206      2.819564      8.856722
  H       1.362389      1.197378      4.734924
  H       0.972561      2.723693      5.536850
  H       0.192981     -0.121753      6.363160
  H       1.264050      0.990120      7.267156
  H      -2.823119     -1.130650      8.167505
  H      -1.495132     -1.326504      7.018170
  H      -2.150955      1.045445      8.842158
  H      -0.676163      0.038163      8.902742
  C      -3.682435      3.824670      7.313365
  C      -4.057079      5.288733      7.120152
  O      -4.793349      5.508699      5.879449
  C      -4.163321      6.142967      4.872303
  O      -2.978653      6.408234      4.816815
  C      -5.156198      6.560358      3.808874
  N      -5.920562      7.591793      4.131238
  C      -6.779653      8.025713      3.166904
  N      -6.968766      7.510693      1.968069
  C      -6.200245      6.428557      1.640567
  C      -6.382815      5.790583      0.389739
  C      -5.618911      4.688893      0.061304
  C      -4.638898      4.191709      0.954035
  C      -4.440254      4.792576      2.178373
  C      -5.223535      5.910758      2.549282
  C      -0.380214      1.700106      3.118367
  C      -1.418247      2.332811      2.199283
  O      -2.381586      1.457342      1.571445
  C      -3.177710      0.705807      2.391007
  O      -2.783749      0.389074      3.547220
  C      -4.472910      0.346443      1.860963
  N      -5.314299     -0.199641      2.785459
  C      -6.587321     -0.398488      2.428044
  N      -7.178697     -0.080327      1.277582
  C      -6.347254      0.408403      0.301243
  C      -6.912860      0.730579     -0.954863
  C      -6.116756      1.158766     -2.003009
  C      -4.725207      1.263535     -1.826739
  C      -4.146306      0.981061     -0.596207
  C      -4.936596      0.586987      0.508814
  C      -4.124801     -0.797172      6.007725
  C      -5.280227     -0.723482      7.001222
  O      -5.788938      0.633897      7.096122
  C      -6.861526      0.925487      6.339842
  O      -7.477665      0.131309      5.651924
  C      -7.248225      2.379305      6.464805
  N      -7.200690      2.904754      7.681995
  C      -7.632495      4.188351      7.805992
  N      -8.081218      4.981162      6.853171
  C      -8.106597      4.460742      5.590607
  C      -8.562193      5.267976      4.520228
  C      -8.585658      4.762449      3.237788
  C      -8.147218      3.442346      2.972224
  C      -7.709322      2.628353      3.994282
  C      -7.687240      3.115169      5.326546
  H      -3.463357      3.701207      8.395288
  H      -4.562017      3.197887      7.114891
  H      -3.177745      5.945782      7.125831
  H      -4.757957      5.598419      7.907267
  H      -7.386514      8.894801      3.437598
  H      -7.139916      6.190429     -0.286226
  H      -5.767145      4.183102     -0.894690
  H      -4.052907      3.318005      0.670383
  H      -3.699144      4.399858      2.874395
  H      -0.189303      0.659196      2.793211
  H       0.558039      2.258707      2.945517
  H      -0.914714      2.790520      1.338918
  H      -1.960511      3.120935      2.745787
  H      -7.228366     -0.839732      3.198791
  H      -7.990952      0.604031     -1.067404
  H      -6.564602      1.396021     -2.969911
  H      -4.091725      1.568283     -2.661739
  H      -3.069144      1.069808     -0.478561
  H      -4.473221     -0.512906      5.003401
  H      -3.812463     -1.858074      5.945534
  H      -6.089054     -1.397378      6.689347
  H      -4.966743     -0.969856      8.024506
  H      -7.605658      4.596772      8.821179
  H      -8.879288      6.286590      4.745580
  H      -8.933481      5.389750      2.416126
  H      -8.159357      3.062131      1.949665
  H      -7.390884      1.608741      3.788135
  N      -4.143321      2.364409      4.632763
  H      -4.737122      1.780430      4.037503
  H      -4.555720      3.279653      4.802132
98
Coordinates from ORCA-job orca E -6652.420533730358
  N      -2.557922      3.361851      6.512770
  Mo     -2.488430      1.688936      5.433210
  N      -2.988785      0.040882      6.405034
  C      -2.185539     -0.570284      7.463585
  C      -1.428278      0.494663      8.230277
  N      -0.821301      1.453789      7.289442
  C      -0.620914      2.801859      7.869724
  C      -1.260411      3.860194      6.955108
  C       0.373556      0.934054      6.604898
  C       0.578783      1.707074      5.316400
  N      -0.673139      1.768159      4.551986
  H      -0.617255      4.055827      6.086175
  H      -1.353736      4.813795      7.500908
  H       0.451569      3.001245      8.029943
  H      -1.113726      2.828013      8.850979
  H       1.354912      1.191914      4.725140
  H       0.974096      2.721102      5.526806
  H       0.188395     -0.121056      6.359086
  H       1.264554      0.990014      7.258259
  H      -2.825592     -1.118657      8.176547
  H      -1.499797     -1.322747      7.025537
  H      -2.144942      1.056687      8.843566
  H      -0.672586      0.045951      8.901594
  C      -3.679195      3.827469      7.315279
  C      -4.051984      5.291402      7.121800
  O      -4.780782      5.511957      5.877036
  C      -4.144834      6.151118      4.876911
  O      -2.959908      6.416432      4.830148
  C      -5.131221      6.577637      3.811351
  N      -5.885011      7.617854      4.130043
  C      -6.738596      8.057929      3.163619
  N      -6.932588      7.540746      1.966486
  C      -6.174679      6.450270      1.642518
  C      -6.363012      5.810465      0.393342
  C      -5.609974      4.700159      0.068789
  C      -4.634546      4.196637      0.963109
  C      -4.429705      4.799816      2.185280
  C      -5.202952      5.925907      2.552898
  C      -0.391361      1.705319      3.115326
  C      -1.434280      2.336994      2.201371
  O      -2.399052      1.460477      1.577465
  C      -3.188089      0.703328      2.398300
  O      -2.789014      0.386833      3.553007
  C      -4.480852      0.333578      1.869277
  N      -5.310847     -0.238826      2.788263
  C      -6.581917     -0.451412      2.431905
  N      -7.180975     -0.127775      1.286606
  C      -6.359360      0.385187      0.314522
  C      -6.931274      0.706544     -0.939053
  C      -6.143183      1.154794     -1.984932
  C      -4.753081      1.279382     -1.809581
  C      -4.168313      0.995980     -0.582077
  C      -4.950928      0.582051      0.520969
  C      -4.122439     -0.796688      6.010488
  C      -5.281688     -0.727699      6.999658
  O      -5.794090      0.627834      7.096337
  C      -6.860317      0.916425      6.330330
  O      -7.460998      0.122293      5.629028
  C      -7.257052      2.367637      6.456573
  N      -7.237600      2.885012      7.678007
  C      -7.688354      4.161877      7.803505
  N      -8.131551      4.955324      6.848604
  C      -8.128809      4.443677      5.582199
  C      -8.581964      5.251017      4.510861
  C      -8.575174      4.755149      3.224392
  C      -8.107537      3.445698      2.955873
  C      -7.674383      2.630238      3.978880
  C      -7.685241      3.106146      5.315581
  H      -3.459343      3.703982      8.397092
  H      -4.559334      3.201527      7.116730
  H      -3.172098      5.947850      7.132252
  H      -4.756023      5.601001      7.905871
  H      -7.340149      8.930819      3.432755
  H      -7.115780      6.215802     -0.284176
  H      -5.763052      4.193311     -0.885821
  H      -4.057742      3.315638      0.681870
  H      -3.691123      4.402758      2.881743
  H      -0.199275      0.665122      2.788614
  H       0.545007      2.266228      2.939438
  H      -0.934849      2.795452      1.339043
  H      -1.975628      3.124024      2.750410
  H      -7.212369     -0.919687      3.195483
  H      -8.007097      0.562055     -1.052198
  H      -6.595884      1.391807     -2.949633
  H      -4.125278      1.598928     -2.643346
  H      -3.092101      1.098076     -0.465461
  H      -4.468012     -0.516018      5.004173
  H      -3.805276     -1.856401      5.951985
  H      -6.087578     -1.402671      6.682293
  H      -4.971932     -0.976233      8.023656
  H      -7.682605      4.564170      8.821496
  H      -8.920596      6.262130      4.738541
  H      -8.920171      5.382583      2.401747
  H      -8.092325      3.075063      1.929722
  H      -7.335386      1.617851      3.769700
  N      -4.141068      2.375909      4.629436
  H      -4.739685      1.797488      4.033696
  H      -4.547390      3.293989      4.799021
98
Coordinates from ORCA-job orca E -6652.420575650945
  N      -2.557094      3.356832      6.521037
  Mo     -2.489802      1.686497      5.436130
  N      -2.986862      0.037688      6.407870
  C      -2.181024     -0.574561      7.464522
  C      -1.419885      0.488814      8.230048
  N      -0.815324      1.449735      7.289132
  C      -0.614756      2.796714      7.871715
  C      -1.259152      3.856208      6.961662
  C       0.378317      0.933153      6.599713
  C       0.578550      1.710061      5.312166
  N      -0.676036      1.772863      4.551489
  H      -0.618820      4.055646      6.091564
  H      -1.352700      4.808041      7.510453
  H       0.457930      2.996881      8.028987
  H      -1.104506      2.819984      8.854562
  H       1.352966      1.197354      4.716659
  H       0.973940      2.723647      5.524135
  H       0.194029     -0.121641      6.351939
  H       1.271058      0.988854      7.250611
  H      -2.819570     -1.122585      8.178905
  H      -1.497643     -1.327496      7.023994
  H      -2.133927      1.050301      8.846834
  H      -0.662153      0.038583      8.897897
  C      -3.677515      3.819872      7.326777
  C      -4.048477      5.285931      7.144934
  O      -4.773497      5.519992      5.900658
  C      -4.136998      6.170641      4.908584
  O      -2.951943      6.435612      4.863793
  C      -5.122574      6.601098      3.843427
  N      -5.870361      7.644731      4.164944
  C      -6.729857      8.085248      3.203921
  N      -6.931021      7.568998      2.007667
  C      -6.179192      6.475028      1.680765
  C      -6.378356      5.833300      0.434261
  C      -5.636020      4.715931      0.109448
  C      -4.659053      4.208195      0.999598
  C      -4.442010      4.814799      2.217944
  C      -5.204968      5.947544      2.586536
  C      -0.398514      1.716822      3.113418
  C      -1.447981      2.346401      2.205138
  O      -2.410830      1.466900      1.582194
  C      -3.192935      0.702508      2.402365
  O      -2.789986      0.387735      3.556139
  C      -4.481115      0.318071      1.872506
  N      -5.298767     -0.279421      2.786497
  C      -6.565606     -0.513686      2.429008
  N      -7.171958     -0.191041      1.287319
  C      -6.361121      0.345547      0.318995
  C      -6.940005      0.664919     -0.931841
  C      -6.161254      1.134369     -1.975376
  C      -4.773380      1.281844     -1.800732
  C      -4.182282      1.000526     -0.575747
  C      -4.956457      0.567263      0.525835
  C      -4.122681     -0.798154      6.015093
  C      -5.284560     -0.716218      7.000098
  O      -5.795809      0.642172      7.078112
  C      -6.861712      0.926654      6.308659
  O      -7.467739      0.127162      5.618224
  C      -7.249694      2.382064      6.416648
  N      -7.215914      2.916944      7.630028
  C      -7.653566      4.199873      7.740241
  N      -8.094440      4.984297      6.777095
  C      -8.105930      4.454650      5.518192
  C      -8.554672      5.252575      4.437944
  C      -8.561601      4.738737      3.158668
  C      -8.113906      3.419342      2.906422
  C      -7.685513      2.613108      3.938705
  C      -7.680003      3.108361      5.268154
  H      -3.457590      3.689136      8.407601
  H      -4.558757      3.196482      7.124885
  H      -3.168564      5.942119      7.165076
  H      -4.755693      5.588190      7.929482
  H      -7.325390      8.961895      3.474956
  H      -7.132733      6.241105     -0.239963
  H      -5.798909      4.206145     -0.841831
  H      -4.089784      3.322558      0.718013
  H      -3.700819      4.415681      2.910465
  H      -0.202132      0.678951      2.781700
  H       0.534509      2.283004      2.936804
  H      -0.954287      2.809693      1.342140
  H      -1.991064      3.129367      2.758453
  H      -7.186527     -1.000075      3.189108
  H      -8.012959      0.501330     -1.045027
  H      -6.619211      1.369933     -2.937965
  H      -4.152136      1.617572     -2.633055
  H      -3.107881      1.119664     -0.460084
  H      -4.464207     -0.522406      5.005978
  H      -3.809879     -1.859605      5.963485
  H      -6.090340     -1.393957      6.688957
  H      -4.978258     -0.952964      8.027903
  H      -7.634470      4.617233      8.751891
  H      -8.878619      6.271312      4.652695
  H      -8.903175      5.358907      2.329061
  H      -8.110544      3.033624      1.885786
  H      -7.361380      1.593751      3.741650
  N      -4.146163      2.373326      4.639189
  H      -4.742906      1.798342      4.038535
  H      -4.555237      3.288879      4.814229
98
Coordinates from ORCA-job orca E -6652.420571680902
  N      -2.561135      3.354817      6.518700
  Mo     -2.487228      1.683626      5.435801
  N      -2.981303      0.034969      6.409924
  C      -2.177017     -0.572711      7.469566
  C      -1.418496      0.493197      8.233664
  N      -0.814552      1.453522      7.292435
  C      -0.618629      2.801948      7.872931
  C      -1.266167      3.858611      6.961675
  C       0.380671      0.938178      6.605502
  C       0.580805      1.712197      5.316354
  N      -0.672761      1.771735      4.554545
  H      -0.625506      4.060003      6.092322
  H      -1.364080      4.810294      7.509844
  H       0.453396      3.005862      8.029641
  H      -1.107994      2.824913      8.855987
  H       1.356285      1.198672      4.722922
  H       0.974549      2.726922      5.525757
  H       0.198693     -0.117524      6.359868
  H       1.272794      0.997002      7.256982
  H      -2.816568     -1.119083      8.184391
  H      -1.492495     -1.326707      7.032570
  H      -2.134039      1.054544      8.848842
  H      -0.660944      0.045164      8.903177
  C      -3.685981      3.812002      7.322052
  C      -4.067413      5.275480      7.138709
  O      -4.787147      5.505307      5.890258
  C      -4.149197      6.164439      4.904392
  O      -2.965354      6.435788      4.868276
  C      -5.130476      6.592421      3.833824
  N      -5.873561      7.642446      4.145689
  C      -6.721919      8.085963      3.176145
  N      -6.914454      7.568992      1.978744
  C      -6.165957      6.470316      1.660830
  C      -6.353730      5.830891      0.411472
  C      -5.614842      4.708960      0.095159
  C      -4.652898      4.194134      0.997261
  C      -4.446059      4.799048      2.218226
  C      -5.205571      5.936852      2.577708
  C      -0.393149      1.713456      3.117221
  C      -1.441988      2.340341      2.207049
  O      -2.404995      1.460843      1.584489
  C      -3.186023      0.693436      2.402589
  O      -2.784247      0.377318      3.556430
  C      -4.475965      0.313941      1.873176
  N      -5.295820     -0.274238      2.790951
  C      -6.568631     -0.487178      2.442290
  N      -7.179303     -0.147900      1.307843
  C      -6.367167      0.376415      0.334158
  C      -6.952199      0.715265     -0.908698
  C      -6.174951      1.176202     -1.957042
  C      -4.783079      1.297301     -1.794766
  C      -4.185847      0.999805     -0.576585
  C      -4.957164      0.573718      0.530067
  C      -4.112263     -0.806819      6.016935
  C      -5.277003     -0.723086      6.998176
  O      -5.787503      0.635417      7.073896
  C      -6.852284      0.920432      6.303313
  O      -7.459340      0.121312      5.613305
  C      -7.241383      2.375070      6.414499
  N      -7.195875      2.911300      7.626866
  C      -7.631284      4.194779      7.739778
  N      -8.082821      4.977446      6.780176
  C      -8.105713      4.446229      5.522030
  C      -8.566953      5.242039      4.445609
  C      -8.586048      4.726441      3.167125
  C      -8.137636      3.407799      2.911812
  C      -7.698552      2.602987      3.940855
  C      -7.680791      3.100091      5.269398
  H      -3.466059      3.684254      8.403298
  H      -4.563060      3.182648      7.120165
  H      -3.193275      5.939003      7.164560
  H      -4.781397      5.571311      7.919746
  H      -7.308022      8.972618      3.436538
  H      -7.096613      6.244638     -0.271863
  H      -5.769681      4.200875     -0.858431
  H      -4.087404      3.304413      0.722118
  H      -3.715894      4.394563      2.919242
  H      -0.194618      0.675214      2.788172
  H       0.539175      2.280922      2.940822
  H      -0.947160      2.802143      1.343827
  H      -1.985515      3.124222      2.758294
  H      -7.193051     -0.960177      3.207796
  H      -8.029190      0.573894     -1.011989
  H      -6.637707      1.426050     -2.913705
  H      -4.163769      1.627131     -2.630864
  H      -3.108881      1.100661     -0.470164
  H      -4.450705     -0.537724      5.005139
  H      -3.796161     -1.867625      5.972382
  H      -6.082654     -1.400361      6.685836
  H      -4.972666     -0.958727      8.026816
  H      -7.602851      4.613330      8.750743
  H      -8.892099      6.259850      4.662851
  H      -8.940116      5.343828      2.340743
  H      -8.142803      3.021249      1.891580
  H      -7.375864      1.583197      3.741875
  N      -4.138331      2.370174      4.627525
  H      -4.734015      1.796763      4.024654
  H      -4.546695      3.286319      4.800608
98
Coordinates from ORCA-job orca E -6652.420609661776
  N      -2.558702      3.357304      6.517111
  Mo     -2.488646      1.685334      5.435507
  N      -2.984231      0.038260      6.411189
  C      -2.179036     -0.570018      7.470102
  C      -1.418220      0.495825      8.232121
  N      -0.814411      1.454266      7.288536
  C      -0.614309      2.802872      7.867729
  C      -1.262019      3.859938      6.956899
  C       0.378943      0.935971      6.600125
  C       0.578801      1.709815      5.310765
  N      -0.676126      1.771428      4.550811
  H      -0.622909      4.059518      6.085929
  H      -1.357310      4.812401      7.504216
  H       0.458449      3.004829      8.022088
  H      -1.101456      2.827607      8.851841
  H       1.352605      1.195311      4.715999
  H       0.974428      2.723863      5.519999
  H       0.194578     -0.119417      6.354919
  H       1.272026      0.993175      7.250473
  H      -2.818140     -1.115046      8.186411
  H      -1.495944     -1.325162      7.032779
  H      -2.132207      1.058816      8.847575
  H      -0.660187      0.047754      8.901118
  C      -3.680854      3.813555      7.324336
  C      -4.061305      5.277141      7.142718
  O      -4.778966      5.508640      5.893282
  C      -4.140159      6.170313      4.909699
  O      -2.957526      6.447056      4.877401
  C      -5.121448      6.600487      3.839911
  N      -5.866709      7.647454      4.156466
  C      -6.718702      8.091104      3.190086
  N      -6.913937      7.575886      1.992369
  C      -6.163569      6.479666      1.669922
  C      -6.354005      5.841254      0.420385
  C      -5.613587      4.721274      0.100191
  C      -4.647269      4.207534      0.998341
  C      -4.438146      4.811263      2.219480
  C      -5.199269      5.946775      2.583000
  C      -0.399835      1.713997      3.112700
  C      -1.450506      2.342857      2.205717
  O      -2.415145      1.463860      1.585042
  C      -3.192721      0.694124      2.404333
  O      -2.788608      0.378628      3.557382
  C      -4.481503      0.309647      1.875410
  N      -5.296581     -0.288831      2.790777
  C      -6.567067     -0.513318      2.440498
  N      -7.179711     -0.177554      1.306018
  C      -6.372201      0.359491      0.335350
  C      -6.959332      0.696194     -0.907133
  C      -6.185985      1.170594     -1.952393
  C      -4.795842      1.307270     -1.787589
  C      -4.196724      1.010750     -0.570075
  C      -4.964540      0.570799      0.533457
  C      -4.118381     -0.801291      6.021234
  C      -5.279825     -0.719593      7.007059
  O      -5.794098      0.637504      7.083280
  C      -6.859866      0.917146      6.311908
  O      -7.463954      0.113730      5.624392
  C      -7.252978      2.371099      6.416259
  N      -7.223440      2.909738      7.628099
  C      -7.662912      4.192568      7.733106
  N      -8.103261      4.972914      6.766465
  C      -8.108676      4.439753      5.508940
  C      -8.552984      5.234476      4.424579
  C      -8.552855      4.717430      3.146501
  C      -8.101887      3.398056      2.899789
  C      -7.677606      2.594793      3.936215
  C      -7.679313      3.093497      5.264275
  H      -3.459013      3.684454      8.405110
  H      -4.558677      3.184964      7.123837
  H      -3.187012      5.940366      7.170757
  H      -4.776345      5.572049      7.922984
  H      -7.311599      8.971102      3.456957
  H      -7.100152      6.254066     -0.259961
  H      -5.770039      4.213733     -0.853507
  H      -4.079663      3.319980      0.719941
  H      -3.704881      4.407482      2.917849
  H      -0.203162      0.675898      2.781946
  H       0.532667      2.280652      2.934706
  H      -0.958259      2.805527      1.341523
  H      -1.992186      3.126306      2.759496
  H      -7.186818     -0.997302      3.202929
  H      -8.034494      0.542220     -1.012650
  H      -6.650223      1.419036     -2.908710
  H      -4.179226      1.648011     -2.621306
  H      -3.120925      1.123353     -0.461796
  H      -4.460818     -0.530563      5.011121
  H      -3.803039     -1.862119      5.973230
  H      -6.084935     -1.399188      6.698131
  H      -4.971796     -0.953670      8.034937
  H      -7.649134      4.612455      8.743827
  H      -8.880060      6.253041      4.635460
  H      -8.892587      5.334202      2.313603
  H      -8.092232      3.009875      1.880202
  H      -7.351564      1.574913      3.743389
  N      -4.140823      2.372587      4.629244
  H      -4.735456      1.801485      4.023059
  H      -4.549081      3.288719      4.803668
98
Coordinates from ORCA-job orca E -6652.420613187190
  N      -2.557924      3.355327      6.521395
  Mo     -2.489230      1.685268      5.436703
  N      -2.983827      0.037404      6.411161
  C      -2.178762     -0.571788      7.469544
  C      -1.416571      0.493056      8.231574
  N      -0.812978      1.452064      7.288517
  C      -0.611880      2.799888      7.868935
  C      -1.261206      3.857954      6.960444
  C       0.379387      0.934179      6.598332
  C       0.578403      1.709859      5.309991
  N      -0.677025      1.773286      4.551191
  H      -0.622972      4.059143      6.089172
  H      -1.356595      4.809563      7.509270
  H       0.461173      3.001534      8.021514
  H      -1.097243      2.823590      8.853951
  H       1.351470      1.195930      4.713752
  H       0.974632      2.723445      5.520417
  H       0.194223     -0.120758      6.351727
  H       1.273132      0.989933      7.247890
  H      -2.818074     -1.116309      8.186067
  H      -1.496699     -1.327559      7.031705
  H      -2.129615      1.055903      8.848251
  H      -0.658219      0.043867      8.899484
  C      -3.679972      3.811949      7.328542
  C      -4.059598      5.275734      7.146585
  O      -4.776890      5.507439      5.897059
  C      -4.138229      6.170610      4.914354
  O      -2.955591      6.447248      4.882344
  C      -5.119548      6.601145      3.844827
  N      -5.864152      7.648434      4.162007
  C      -6.717465      8.091779      3.196813
  N      -6.915115      7.575797      1.999825
  C      -6.165651      6.479160      1.676827
  C      -6.359499      5.839123      0.428638
  C      -5.620293      4.718495      0.108035
  C      -4.651271      4.206111      1.004082
  C      -4.438828      4.811348      2.223879
  C      -5.199354      5.946996      2.588291
  C      -0.401168      1.717595      3.112994
  C      -1.452615      2.345771      2.206616
  O      -2.416640      1.466147      1.585965
  C      -3.194579      0.696974      2.405433
  O      -2.790255      0.381520      3.558478
  C      -4.482855      0.311590      1.876112
  N      -5.297323     -0.289568      2.790367
  C      -6.566528     -0.518369      2.438204
  N      -7.178310     -0.186249      1.302138
  C      -6.371106      0.353630      0.332774
  C      -6.956629      0.684706     -0.912007
  C      -6.182989      1.160820     -1.956270
  C      -4.793877      1.304234     -1.788373
  C      -4.196317      1.012265     -0.569030
  C      -4.964755      0.570915      0.533467
  C      -4.118597     -0.800918      6.020891
  C      -5.280834     -0.716055      7.005287
  O      -5.792525      0.642158      7.079448
  C      -6.856625      0.923540      6.306360
  O      -7.461299      0.120896      5.618455
  C      -7.246567      2.378548      6.408855
  N      -7.213444      2.919291      7.619628
  C      -7.653112      4.202055      7.724028
  N      -8.098120      4.980217      6.757770
  C      -8.107641      4.444972      5.501186
  C      -8.558886      5.236725      4.417551
  C      -8.562445      4.717844      3.140260
  C      -8.108299      3.399594      2.893576
  C      -7.678294      2.598756      3.929544
  C      -7.676846      3.099014      5.256996
  H      -3.457349      3.683764      8.409233
  H      -4.558062      3.183384      7.128994
  H      -3.184636      5.938089      7.174520
  H      -4.774359      5.571467      7.926812
  H      -7.310301      8.971432      3.464499
  H      -7.107363      6.251113     -0.250317
  H      -5.779677      4.209392     -0.844302
  H      -4.084553      3.318014      0.725426
  H      -3.703413      4.408940      2.920789
  H      -0.203021      0.680095      2.781207
  H       0.530516      2.285745      2.935350
  H      -0.960720      2.808814      1.342418
  H      -1.994732      3.128747      2.760594
  H      -7.185292     -1.005773      3.199247
  H      -8.030737      0.525101     -1.019987
  H      -6.646011      1.404972     -2.914279
  H      -4.176783      1.646024     -2.621315
  H      -3.121178      1.129188     -0.458554
  H      -4.459569     -0.530314      5.010254
  H      -3.804923     -1.862311      5.974167
  H      -6.086832     -1.394413      6.695902
  H      -4.974658     -0.949700      8.033819
  H      -7.634478      4.624193      8.733731
  H      -8.887888      6.254710      4.628233
  H      -8.907011      5.332146      2.307557
  H      -8.100741      3.010356      1.874360
  H      -7.350340      1.579577      3.736562
  N      -4.141344      2.374795      4.632438
  H      -4.737436      1.805159      4.026290
  H      -4.549121      3.290538      4.809956
98
Coordinates from ORCA-job orca E -6652.420616192549
  N      -2.556931      3.354732      6.521962
  Mo     -2.488188      1.685079      5.436569
  N      -2.983133      0.037451      6.411115
  C      -2.178809     -0.571649      7.470083
  C      -1.416178      0.493122      8.231836
  N      -0.812065      1.451758      7.288752
  C      -0.610382      2.799506      7.869216
  C      -1.260562      3.857734      6.961394
  C       0.380066      0.933308      6.598534
  C       0.579413      1.709160      5.310317
  N      -0.675957      1.773247      4.551326
  H      -0.622479      4.059714      6.090169
  H      -1.356582      4.809063      7.510612
  H       0.462845      3.000959      8.020642
  H      -1.094573      2.823137      8.854814
  H       1.352407      1.195191      4.714026
  H       0.975820      2.722637      5.520980
  H       0.194221     -0.121458      6.351677
  H       1.273841      0.988323      7.248113
  H      -2.818685     -1.115284      8.186798
  H      -1.497226     -1.328242      7.032920
  H      -2.129091      1.056377      8.848294
  H      -0.658069      0.043831      8.899960
  C      -3.679484      3.810884      7.328839
  C      -4.060019      5.274385      7.146095
  O      -4.776108      5.505703      5.895767
  C      -4.137687      6.171468      4.914577
  O      -2.955392      6.449578      4.883863
  C      -5.119046      6.602187      3.845028
  N      -5.860853      7.651680      4.161842
  C      -6.714423      8.095825      3.197289
  N      -6.914390      7.579221      2.000924
  C      -6.167652      6.480604      1.678252
  C      -6.364171      5.839815      0.430878
  C      -5.627907      4.717193      0.110577
  C      -4.658869      4.203691      1.005948
  C      -4.443618      4.809721      2.224860
  C      -5.201562      5.947181      2.589212
  C      -0.399890      1.717542      3.113148
  C      -1.451417      2.345433      2.206658
  O      -2.415582      1.465914      1.586115
  C      -3.193461      0.696418      2.405309
  O      -2.789384      0.380970      3.558426
  C      -4.481526      0.310643      1.875711
  N      -5.295779     -0.290475      2.790191
  C      -6.564813     -0.520104      2.438089
  N      -7.176811     -0.188926      1.301893
  C      -6.369929      0.351230      0.332418
  C      -6.955835      0.681945     -0.912288
  C      -6.182786      1.158915     -1.956565
  C      -4.793804      1.303579     -1.788763
  C      -4.195859      1.011956     -0.569534
  C      -4.963755      0.569724      0.533046
  C      -4.118292     -0.800612      6.021108
  C      -5.280886     -0.714844      7.004937
  O      -5.792921      0.643255      7.078151
  C      -6.856455      0.924377      6.304084
  O      -7.459785      0.121741      5.614989
  C      -7.248110      2.378811      6.407578
  N      -7.216668      2.918690      7.618735
  C      -7.657685      4.200949      7.723722
  N      -8.102421      4.979428      6.757625
  C      -8.109504      4.445338      5.500535
  C      -8.559139      5.237931      4.416872
  C      -8.560010      4.720390      3.139060
  C      -8.105336      3.402413      2.891997
  C      -7.676963      2.600718      3.928009
  C      -7.677547      3.099855      5.255816
  H      -3.456003      3.684251      8.409550
  H      -4.557239      3.181347      7.130732
  H      -3.185531      5.937307      7.175131
  H      -4.775883      5.569653      7.925495
  H      -7.303854      8.978094      3.464201
  H      -7.111749      6.252888     -0.247737
  H      -5.789507      4.207319     -0.840987
  H      -4.094233      3.314231      0.727531
  H      -3.708060      4.406631      2.921219
  H      -0.201240      0.680137      2.781361
  H       0.531578      2.286125      2.935670
  H      -0.959395      2.808208      1.342370
  H      -1.993403      3.128638      2.760438
  H      -7.183550     -1.006493      3.199772
  H      -8.029841      0.521592     -1.020056
  H      -6.646117      1.402705     -2.914516
  H      -4.177091      1.646135     -2.621672
  H      -3.120865      1.129871     -0.459200
  H      -4.458721     -0.530450      5.010189
  H      -3.805197     -1.862201      5.975075
  H      -6.086807     -1.393418      6.695800
  H      -4.974998     -0.947827      8.033722
  H      -7.640672      4.622220      8.733808
  H      -8.889075      6.255529      4.627994
  H      -8.903112      5.335232      2.306133
  H      -8.095753      3.014193      1.872438
  H      -7.348563      1.581779      3.734476
  N      -4.138965      2.375705      4.630483
  H      -4.735408      1.807109      4.023789
  H      -4.546259      3.291460      4.809056
98
Coordinates from ORCA-job orca E -6652.420617612379
  N      -2.556733      3.354153      6.522943
  Mo     -2.488136      1.685587      5.436128
  N      -2.982405      0.037953      6.410636
  C      -2.178134     -0.571257      7.469575
  C      -1.414661      0.493387      8.230695
  N      -0.810961      1.451888      7.287247
  C      -0.608212      2.799385      7.867963
  C      -1.260651      3.858022      6.962005
  C       0.380290      0.933119      6.595730
  C       0.578991      1.709982      5.308044
  N      -0.676822      1.774749      4.549626
  H      -0.623571      4.061565      6.090359
  H      -1.357340      4.808750      7.512096
  H       0.465321      3.000953      8.016936
  H      -1.089872      2.822412      8.854808
  H       1.351649      1.196556      4.710887
  H       0.975364      2.723331      5.519317
  H       0.193540     -0.121325      6.348197
  H       1.274700      0.986968      7.244567
  H      -2.818082     -1.114001      8.186912
  H      -1.497348     -1.328712      7.032678
  H      -2.127052      1.056833      8.847569
  H      -0.656232      0.044021      8.898436
  C      -3.679486      3.806788      7.331600
  C      -4.064391      5.269183      7.149717
  O      -4.778256      5.499530      5.897822
  C      -4.140052      6.172132      4.920871
  O      -2.959416      6.457394      4.895820
  C      -5.120127      6.600786      3.849168
  N      -5.863896      7.649257      4.164905
  C      -6.716102      8.092641      3.198799
  N      -6.912619      7.576618      2.001570
  C      -6.163617      6.479255      1.679944
  C      -6.355324      5.839612      0.431231
  C      -5.616862      4.718097      0.112087
  C      -4.650333      4.204529      1.010129
  C      -4.439548      4.809573      2.230249
  C      -5.199562      5.946100      2.593170
  C      -0.401419      1.719278      3.111323
  C      -1.453592      2.346800      2.205393
  O      -2.418113      1.467166      1.585640
  C      -3.194746      0.696486      2.404936
  O      -2.790257      0.381384      3.557896
  C      -4.482844      0.309734      1.875717
  N      -5.296180     -0.291012      2.791201
  C      -6.565320     -0.521788      2.440272
  N      -7.178367     -0.191902      1.304297
  C      -6.372696      0.348670      0.334054
  C      -6.960284      0.679737     -0.909788
  C      -6.188860      1.158122     -1.954591
  C      -4.799879      1.304151     -1.788116
  C      -4.200320      1.012409     -0.569697
  C      -4.966531      0.568488      0.533449
  C      -4.118680     -0.799394      6.022020
  C      -5.280463     -0.711679      7.006714
  O      -5.792157      0.646632      7.078307
  C      -6.855349      0.926974      6.303424
  O      -7.458519      0.123375      5.615300
  C      -7.247425      2.381302      6.405079
  N      -7.216221      2.923008      7.615427
  C      -7.658038      4.205134      7.718667
  N      -8.103640      4.981869      6.751581
  C      -8.110034      4.446129      5.495188
  C      -8.559894      5.237107      4.410482
  C      -8.559814      4.718172      3.133251
  C      -8.103640      3.400370      2.887868
  C      -7.675033      2.600168      3.924992
  C      -7.676778      3.100682      5.252229
  H      -3.453829      3.681113      8.412008
  H      -4.555658      3.174636      7.135275
  H      -3.192072      5.934778      7.181389
  H      -4.782855      5.561336      7.927961
  H      -7.307443      8.973857      3.465093
  H      -7.101148      6.252658     -0.249344
  H      -5.774859      4.208711     -0.840362
  H      -4.083883      3.315952      0.732683
  H      -3.706134      4.406547      2.928894
  H      -0.202003      0.682100      2.779197
  H       0.529531      2.288654      2.933584
  H      -0.962325      2.809543      1.340662
  H      -1.995143      3.130008      2.759568
  H      -7.183462     -1.006932      3.203234
  H      -8.034324      0.518725     -1.016304
  H      -6.653438      1.402067     -2.911900
  H      -4.184421      1.648299     -2.621296
  H      -3.125385      1.131696     -0.460448
  H      -4.459700     -0.529753      5.011092
  H      -3.806594     -1.861280      5.976516
  H      -6.086974     -1.390363      6.699340
  H      -4.973868     -0.943100      8.035620
  H      -7.641113      4.627790      8.728187
  H      -8.890839      6.254628      4.620424
  H      -8.903139      5.331357      2.299204
  H      -8.093326      3.010918      1.868789
  H      -7.345767      1.581242      3.732662
  N      -4.138086      2.376947      4.628632
  H      -4.734835      1.810102      4.020670
  H      -4.545210      3.292381      4.809417
98
Coordinates from ORCA-job orca E -6652.420618705297
  N      -2.556186      3.352978      6.524710
  Mo     -2.487950      1.684930      5.437109
  N      -2.982223      0.037315      6.411560
  C      -2.178063     -0.572176      7.470407
  C      -1.414145      0.492198      8.231467
  N      -0.810347      1.450631      7.288072
  C      -0.607127      2.797968      7.868999
  C      -1.260179      3.856900      6.963773
  C       0.380502      0.931686      6.596071
  C       0.579212      1.709201      5.308786
  N      -0.676642      1.774679      4.550477
  H      -0.623227      4.061012      6.092147
  H      -1.357087      4.807349      7.514321
  H       0.466548      2.999452      8.017006
  H      -1.087841      2.820766      8.856314
  H       1.351733      1.195953      4.711289
  H       0.975757      2.722380      5.520599
  H       0.193179     -0.122529      6.347958
  H       1.275113      0.984715      7.244714
  H      -2.818184     -1.114629      8.187828
  H      -1.497653     -1.329929      7.033444
  H      -2.126290      1.055765      8.848520
  H      -0.655729      0.042567      8.899048
  C      -3.679327      3.807088      7.331963
  C      -4.063368      5.269480      7.147434
  O      -4.776828      5.498326      5.894952
  C      -4.139251      6.171431      4.917737
  O      -2.958831      6.457523      4.892454
  C      -5.119908      6.600071      3.846535
  N      -5.863218      7.648676      4.163063
  C      -6.716234      8.092385      3.197842
  N      -6.914104      7.576401      2.000803
  C      -6.165546      6.479009      1.678319
  C      -6.358820      5.839456      0.429782
  C      -5.620763      4.717996      0.109593
  C      -4.653063      4.204364      1.006346
  C      -4.440732      4.809282      2.226275
  C      -5.200507      5.945644      2.590432
  C      -0.401190      1.719760      3.112208
  C      -1.453645      2.346875      2.206366
  O      -2.417754      1.466866      1.586549
  C      -3.194574      0.696432      2.405900
  O      -2.790296      0.381571      3.559008
  C      -4.482674      0.310034      1.876582
  N      -5.296384     -0.290749      2.791744
  C      -6.565375     -0.521541      2.440244
  N      -7.177962     -0.191667      1.304004
  C      -6.372031      0.349650      0.334380
  C      -6.959250      0.681647     -0.909379
  C      -6.187653      1.161530     -1.953377
  C      -4.798832      1.308239     -1.786130
  C      -4.199620      1.015427     -0.567811
  C      -4.966017      0.569662      0.534444
  C      -4.118750     -0.799741      6.023052
  C      -5.280402     -0.711643      7.007803
  O      -5.792090      0.646656      7.078965
  C      -6.855045      0.926964      6.303829
  O      -7.458094      0.123315      5.615659
  C      -7.246801      2.381439      6.404964
  N      -7.215167      2.923588      7.615095
  C      -7.657000      4.205699      7.718084
  N      -8.103506      4.981887      6.750967
  C      -8.110310      4.445723      5.494768
  C      -8.560936      5.236246      4.410034
  C      -8.560890      4.717058      3.132922
  C      -8.104090      3.399417      2.887693
  C      -7.674909      2.599582      3.924873
  C      -7.676557      3.100410      5.252006
  H      -3.453988      3.683329      8.412657
  H      -4.555619      3.174857      7.136348
  H      -3.190501      5.934402      7.178269
  H      -4.781721      5.563509      7.925056
  H      -7.307124      8.973692      3.464777
  H      -7.105442      6.252589     -0.249863
  H      -5.779838      4.208842     -0.842815
  H      -4.086959      3.315792      0.728095
  H      -3.706408      4.406204      2.923943
  H      -0.201033      0.682807      2.779819
  H       0.529400      2.289817      2.934643
  H      -0.962468      2.809818      1.341691
  H      -1.995548      3.129795      2.760578
  H      -7.183691     -1.007114      3.202802
  H      -8.033178      0.520354     -1.016422
  H      -6.651974      1.406287     -2.910599
  H      -4.183226      1.653718     -2.618651
  H      -3.124803      1.135391     -0.457875
  H      -4.459684     -0.529997      5.012141
  H      -3.806958     -1.861723      5.977757
  H      -6.086888     -1.390469      6.700670
  H      -4.973714     -0.942660      8.036782
  H      -7.639919      4.628622      8.727486
  H      -8.892306      6.253650      4.619861
  H      -8.904671      5.329907      2.298805
  H      -8.093817      3.009840      1.868668
  H      -7.345174      1.580798      3.732562
  N      -4.137556      2.376873      4.629500
  H      -4.734353      1.810649      4.020995
  H      -4.545045      3.291778      4.812132
98
Coordinates from ORCA-job orca E -6652.420618839742
  N      -2.556223      3.352852      6.525125
  Mo     -2.487900      1.685162      5.437069
  N      -2.982311      0.037471      6.411289
  C      -2.178085     -0.572273      7.469947
  C      -1.414104      0.491962      8.231152
  N      -0.810269      1.450490      7.287869
  C      -0.606922      2.797727      7.868952
  C      -1.260246      3.856847      6.964152
  C       0.380483      0.931600      6.595688
  C       0.579193      1.709469      5.308634
  N      -0.676638      1.774994      4.550324
  H      -0.623377      4.061441      6.092567
  H      -1.357272      4.807038      7.515132
  H       0.466803      2.999267      8.016549
  H      -1.087213      2.820301      8.856474
  H       1.351802      1.196457      4.711046
  H       0.975634      2.722629      5.520741
  H       0.192986     -0.122508      6.347252
  H       1.275147      0.984305      7.244286
  H      -2.818165     -1.114906      8.187269
  H      -1.497685     -1.329900      7.032753
  H      -2.126250      1.055490      8.848242
  H      -0.655720      0.042228      8.898694
  C      -3.679325      3.806890      7.332427
  C      -4.063421      5.269242      7.148036
  O      -4.776855      5.498010      5.895566
  C      -4.139373      6.171598      4.918623
  O      -2.958979      6.457780      4.893389
  C      -5.119931      6.600707      3.847588
  N      -5.862806      7.649580      4.164210
  C      -6.715760      8.093589      3.199068
  N      -6.914028      7.577578      2.002110
  C      -6.165921      6.479917      1.679556
  C      -6.359773      5.840273      0.431149
  C      -5.622141      4.718556      0.110885
  C      -4.654448      4.204631      1.007493
  C      -4.441691      4.809546      2.227350
  C      -5.200917      5.946255      2.591525
  C      -0.401206      1.719943      3.112066
  C      -1.453603      2.347051      2.206128
  O      -2.417676      1.467040      1.586243
  C      -3.194549      0.696735      2.405670
  O      -2.790249      0.381943      3.558787
  C      -4.482636      0.310127      1.876402
  N      -5.296296     -0.290601      2.791647
  C      -6.565132     -0.522004      2.439960
  N      -7.177521     -0.193059      1.303341
  C      -6.371585      0.348178      0.333672
  C      -6.958507      0.678791     -0.910592
  C      -6.186753      1.158114     -1.954732
  C      -4.798017      1.305366     -1.787187
  C      -4.199089      1.013749     -0.568445
  C      -4.965703      0.568813      0.533999
  C      -4.118890     -0.799377      6.022559
  C      -5.280578     -0.711115      7.007245
  O      -5.792015      0.647262      7.078425
  C      -6.855051      0.927639      6.303481
  O      -7.458214      0.124073      5.615314
  C      -7.246652      2.382180      6.404643
  N      -7.215391      2.924055      7.614919
  C      -7.657405      4.206091      7.718052
  N      -8.103411      4.982547      6.750906
  C      -8.110025      4.446566      5.494625
  C      -8.560674      5.237197      4.409963
  C      -8.560668      4.718098      3.132811
  C      -8.103947      3.400441      2.887477
  C      -7.674764      2.600511      3.924561
  C      -7.676359      3.101265      5.251747
  H      -3.453986      3.683056      8.413104
  H      -4.555552      3.174589      7.136690
  H      -3.190476      5.934086      7.178793
  H      -4.781703      5.563290      7.925708
  H      -7.306618      8.974822      3.466185
  H      -7.106445      6.253577     -0.248335
  H      -5.781527      4.209510     -0.841521
  H      -4.088798      3.315760      0.729240
  H      -3.707538      4.406056      2.924961
  H      -0.201110      0.682950      2.779776
  H       0.529416      2.289932      2.934444
  H      -0.962343      2.809975      1.341493
  H      -1.995564      3.129964      2.760304
  H      -7.183343     -1.007837      3.202442
  H      -8.032316      0.516834     -1.017902
  H      -6.650852      1.401896     -2.912311
  H      -4.182236      1.650168     -2.619861
  H      -3.124306      1.133870     -0.458357
  H      -4.459649     -0.529445      5.011648
  H      -3.807268     -1.861408      5.977265
  H      -6.087112     -1.389898      6.700137
  H      -4.973865     -0.942123      8.036222
  H      -7.640507      4.628872      8.727520
  H      -8.892019      6.254581      4.619893
  H      -8.904388      5.331144      2.298818
  H      -8.093746      3.010955      1.868407
  H      -7.345102      1.581714      3.732199
  N      -4.137172      2.377527      4.629170
  H      -4.734503      1.811201      4.021302
  H      -4.544443      3.292478      4.812098
98
Coordinates from ORCA-job orca E -6652.420619693424
  N      -2.556181      3.352633      6.525761
  Mo     -2.487809      1.685372      5.437185
  N      -2.982421      0.037646      6.411242
  C      -2.178029     -0.572445      7.469594
  C      -1.413899      0.491592      8.230930
  N      -0.810050      1.450194      7.287730
  C      -0.606489      2.797310      7.869004
  C      -1.260199      3.856679      6.964759
  C       0.380532      0.931352      6.595240
  C       0.579193      1.709737      5.308493
  N      -0.676644      1.775364      4.550173
  H      -0.623464      4.061846      6.093199
  H      -1.357336      4.806558      7.516255
  H       0.467302      2.998923      8.016041
  H      -1.086199      2.819606      8.856809
  H       1.351892      1.197049      4.710747
  H       0.975497      2.722859      5.521008
  H       0.192797     -0.122608      6.346355
  H       1.275300      0.983598      7.243740
  H      -2.818005     -1.115289      8.186845
  H      -1.497698     -1.329927      7.032050
  H      -2.125991      1.055109      8.848096
  H      -0.655529      0.041724      8.898395
  C      -3.679278      3.806764      7.332993
  C      -4.063413      5.269048      7.148314
  O      -4.776904      5.497330      5.895802
  C      -4.139806      6.171636      4.919068
  O      -2.959611      6.458618      4.893992
  C      -5.120429      6.600559      3.848040
  N      -5.863554      7.649226      4.164701
  C      -6.716501      8.093159      3.199498
  N      -6.914332      7.577362      2.002384
  C      -6.165928      6.479929      1.679775
  C      -6.359237      5.840614      0.431107
  C      -5.621237      4.719159      0.110757
  C      -4.653795      4.205114      1.007569
  C      -4.441601      4.809713      2.227684
  C      -5.201068      5.946239      2.591874
  C      -0.401241      1.720168      3.111921
  C      -1.453630      2.347198      2.205908
  O      -2.417588      1.467073      1.585971
  C      -3.194487      0.696919      2.405516
  O      -2.790200      0.382324      3.558671
  C      -4.482629      0.310230      1.876360
  N      -5.296300     -0.290215      2.791763
  C      -6.565096     -0.521848      2.440038
  N      -7.177403     -0.193284      1.303276
  C      -6.371451      0.347691      0.333474
  C      -6.958318      0.677878     -0.910920
  C      -6.186490      1.156801     -1.955194
  C      -4.797747      1.303995     -1.787652
  C      -4.198880      1.012806     -0.568777
  C      -4.965577      0.568397      0.533826
  C      -4.119103     -0.799019      6.022381
  C      -5.280690     -0.710661      7.007200
  O      -5.792055      0.647763      7.078271
  C      -6.855287      0.928045      6.303597
  O      -7.458623      0.124426      5.615636
  C      -7.246812      2.382635      6.404630
  N      -7.215467      2.924522      7.614917
  C      -7.657369      4.206600      7.718009
  N      -8.103237      4.983100      6.750823
  C      -8.110080      4.447017      5.494586
  C      -8.560841      5.237599      4.409918
  C      -8.561222      4.718318      3.132835
  C      -8.104725      3.400567      2.887564
  C      -7.675370      2.600727      3.924624
  C      -7.676620      3.101661      5.251760
  H      -3.454017      3.683065      8.413691
  H      -4.555428      3.174369      7.137204
  H      -3.190410      5.933841      7.178718
  H      -4.781587      5.563374      7.925985
  H      -7.307626      8.974196      3.466643
  H      -7.105820      6.253930     -0.248462
  H      -5.780160      4.210474     -0.841914
  H      -4.087917      3.316402      0.729254
  H      -3.707721      4.406005      2.925444
  H      -0.201143      0.683138      2.779739
  H       0.529380      2.290131      2.934217
  H      -0.962383      2.810187      1.341305
  H      -1.995724      3.130012      2.760096
  H      -7.183357     -1.007443      3.202639
  H      -8.032123      0.515888     -1.018226
  H      -6.650540      1.400322     -2.912864
  H      -4.181904      1.648401     -2.620445
  H      -3.124083      1.132818     -0.458721
  H      -4.459869     -0.528881      5.011526
  H      -3.807601     -1.861078      5.976985
  H      -6.087256     -1.389510      6.700347
  H      -4.973746     -0.941490      8.036146
  H      -7.640417      4.629425      8.727457
  H      -8.891983      6.255054      4.619816
  H      -8.905079      5.331415      2.298940
  H      -8.094883      3.010952      1.868537
  H      -7.345850      1.581865      3.732386
  N      -4.136816      2.377985      4.628926
  H      -4.734461      1.811590      4.021433
  H      -4.544152      3.292784      4.812458
